Entering Gaussian System, Link 0=g09 Input=/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/f-w-sw-scan-to-nitrogen-3-21g.com Output=/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/f-w-sw-scan-to-nitrogen-3-21g.log Initial command: /home/vvv900/gaussian/g09d01/g09/l1.exe "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1426.inp" -scrdir="/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/" Default is to use a total of 2 processors: 2 via shared-memory 1 via Linda Entering Link 1 = /home/vvv900/gaussian/g09d01/g09/l1.exe PID= 1429. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 2-Mar-2015 ****************************************** -------------------------------------------- # opt=(modredundant,maxcycles=250) rhf/3-21g -------------------------------------------- 1/6=250,18=120,19=15,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/6=250,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=250,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.40953 0.00511 0.00218 O -0.36937 0.80864 1.17619 N 0.75807 -0.81237 -0.16394 H 0.69403 -1.69364 0.30983 C -1.661 -0.852 0.04996 H -2.52312 -0.20155 0.04701 H -1.69731 -1.50949 -0.80859 H -1.66817 -1.43879 0.95853 C 2.04838 -0.13544 0.03978 H 2.18681 0.19742 1.06216 H 2.84841 -0.81076 -0.23211 H 2.0917 0.72586 -0.61245 O -0.46144 0.9495 -1.07009 H -0.20647 0.51383 -1.8931 H -0.25299 1.73259 0.91598 The following ModRedundant input section has been read: B 3 14 S 15 -0.100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4232 estimate D2E/DX2 ! ! R2 R(1,3) 1.435 estimate D2E/DX2 ! ! R3 R(1,5) 1.5176 estimate D2E/DX2 ! ! R4 R(1,13) 1.4298 estimate D2E/DX2 ! ! R5 R(2,15) 0.9669 estimate D2E/DX2 ! ! R6 R(3,4) 1.0026 estimate D2E/DX2 ! ! R7 R(3,9) 1.4713 estimate D2E/DX2 ! ! R8 R(3,14) 2.3831 Scan ! ! R9 R(5,6) 1.08 estimate D2E/DX2 ! ! R10 R(5,7) 1.082 estimate D2E/DX2 ! ! R11 R(5,8) 1.0816 estimate D2E/DX2 ! ! R12 R(9,10) 1.0841 estimate D2E/DX2 ! ! R13 R(9,11) 1.0817 estimate D2E/DX2 ! ! R14 R(9,12) 1.0813 estimate D2E/DX2 ! ! R15 R(13,14) 0.9655 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.2136 estimate D2E/DX2 ! ! A2 A(2,1,5) 108.4312 estimate D2E/DX2 ! ! A3 A(2,1,13) 104.2849 estimate D2E/DX2 ! ! A4 A(3,1,5) 110.6638 estimate D2E/DX2 ! ! A5 A(3,1,13) 108.6027 estimate D2E/DX2 ! ! A6 A(5,1,13) 111.5129 estimate D2E/DX2 ! ! A7 A(1,2,15) 108.717 estimate D2E/DX2 ! ! A8 A(1,3,4) 113.2079 estimate D2E/DX2 ! ! A9 A(1,3,9) 115.814 estimate D2E/DX2 ! ! A10 A(4,3,9) 113.2665 estimate D2E/DX2 ! ! A11 A(1,5,6) 108.545 estimate D2E/DX2 ! ! A12 A(1,5,7) 110.236 estimate D2E/DX2 ! ! A13 A(1,5,8) 109.774 estimate D2E/DX2 ! ! A14 A(6,5,7) 109.6966 estimate D2E/DX2 ! ! A15 A(6,5,8) 108.8897 estimate D2E/DX2 ! ! A16 A(7,5,8) 109.673 estimate D2E/DX2 ! ! A17 A(3,9,10) 112.5718 estimate D2E/DX2 ! ! A18 A(3,9,11) 109.0619 estimate D2E/DX2 ! ! A19 A(3,9,12) 108.549 estimate D2E/DX2 ! ! A20 A(10,9,11) 109.5304 estimate D2E/DX2 ! ! A21 A(10,9,12) 108.6141 estimate D2E/DX2 ! ! A22 A(11,9,12) 108.425 estimate D2E/DX2 ! ! A23 A(1,13,14) 109.3688 estimate D2E/DX2 ! ! D1 D(3,1,2,15) 109.3773 estimate D2E/DX2 ! ! D2 D(5,1,2,15) -127.4161 estimate D2E/DX2 ! ! D3 D(13,1,2,15) -8.4871 estimate D2E/DX2 ! ! D4 D(2,1,3,4) 86.8055 estimate D2E/DX2 ! ! D5 D(2,1,3,9) -46.4167 estimate D2E/DX2 ! ! D6 D(5,1,3,4) -35.1609 estimate D2E/DX2 ! ! D7 D(5,1,3,9) -168.3831 estimate D2E/DX2 ! ! D8 D(13,1,3,4) -157.8768 estimate D2E/DX2 ! ! D9 D(13,1,3,9) 68.901 estimate D2E/DX2 ! ! D10 D(2,1,5,6) 62.4643 estimate D2E/DX2 ! ! D11 D(2,1,5,7) -177.3666 estimate D2E/DX2 ! ! D12 D(2,1,5,8) -56.4487 estimate D2E/DX2 ! ! D13 D(3,1,5,6) -172.8045 estimate D2E/DX2 ! ! D14 D(3,1,5,7) -52.6354 estimate D2E/DX2 ! ! D15 D(3,1,5,8) 68.2825 estimate D2E/DX2 ! ! D16 D(13,1,5,6) -51.7985 estimate D2E/DX2 ! ! D17 D(13,1,5,7) 68.3705 estimate D2E/DX2 ! ! D18 D(13,1,5,8) -170.7115 estimate D2E/DX2 ! ! D19 D(2,1,13,14) 161.8297 estimate D2E/DX2 ! ! D20 D(3,1,13,14) 40.8417 estimate D2E/DX2 ! ! D21 D(5,1,13,14) -81.3594 estimate D2E/DX2 ! ! D22 D(1,3,9,10) 65.3015 estimate D2E/DX2 ! ! D23 D(1,3,9,11) -172.9174 estimate D2E/DX2 ! ! D24 D(1,3,9,12) -54.9697 estimate D2E/DX2 ! ! D25 D(4,3,9,10) -67.894 estimate D2E/DX2 ! ! D26 D(4,3,9,11) 53.8872 estimate D2E/DX2 ! ! D27 D(4,3,9,12) 171.8349 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of optimizations in scan= 16 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409532 0.005112 0.002177 2 8 0 -0.369366 0.808637 1.176194 3 7 0 0.758068 -0.812372 -0.163940 4 1 0 0.694029 -1.693636 0.309833 5 6 0 -1.661003 -0.851998 0.049955 6 1 0 -2.523122 -0.201551 0.047009 7 1 0 -1.697306 -1.509491 -0.808585 8 1 0 -1.668169 -1.438786 0.958533 9 6 0 2.048384 -0.135437 0.039780 10 1 0 2.186812 0.197418 1.062163 11 1 0 2.848414 -0.810760 -0.232113 12 1 0 2.091704 0.725858 -0.612449 13 8 0 -0.461442 0.949497 -1.070088 14 1 0 -0.206474 0.513833 -1.893104 15 1 0 -0.252992 1.732590 0.915982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423229 0.000000 3 N 1.434979 2.386365 0.000000 4 H 2.048962 2.853552 1.002591 0.000000 5 C 1.517597 2.386304 2.428832 2.514372 0.000000 6 H 2.124143 2.633288 3.344220 3.556045 1.079972 7 H 2.147026 3.328136 2.632566 2.646366 1.081992 8 H 2.140940 2.604837 2.745718 2.462872 1.081612 9 C 2.462218 2.833413 1.471278 2.082112 3.777978 10 H 2.810970 2.630710 2.136425 2.523982 4.114793 11 H 3.366712 3.867801 2.091458 2.390513 4.518418 12 H 2.674588 3.043511 2.084681 2.942457 4.124466 13 O 1.429794 2.252577 2.326476 3.197725 2.436971 14 H 1.972846 3.087723 2.383101 3.246037 2.785072 15 H 1.960542 0.966924 2.943689 3.606007 3.067995 6 7 8 9 10 6 H 0.000000 7 H 1.767688 0.000000 8 H 1.758571 1.768772 0.000000 9 C 4.571990 4.078963 4.044205 0.000000 10 H 4.834583 4.636767 4.189127 1.084076 0.000000 11 H 5.413173 4.635096 4.712916 1.081682 1.768980 12 H 4.753061 4.403618 4.614143 1.081253 1.758585 13 O 2.612153 2.764483 3.357885 2.950952 3.482150 14 H 3.105265 2.737262 3.752480 3.040062 3.815959 15 H 3.106365 3.946044 3.473062 3.090888 2.886307 11 12 13 14 15 11 H 0.000000 12 H 1.754554 0.000000 13 O 3.841335 2.603460 0.000000 14 H 3.720992 2.639442 0.965488 0.000000 15 H 4.171986 2.974426 2.145031 3.062433 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409532 -0.005112 -0.002177 2 8 0 -0.369366 -0.808637 -1.176194 3 7 0 0.758068 0.812372 0.163940 4 1 0 0.694029 1.693636 -0.309833 5 6 0 -1.661003 0.851998 -0.049955 6 1 0 -2.523122 0.201551 -0.047009 7 1 0 -1.697306 1.509491 0.808585 8 1 0 -1.668169 1.438786 -0.958533 9 6 0 2.048384 0.135437 -0.039780 10 1 0 2.186812 -0.197418 -1.062163 11 1 0 2.848414 0.810761 0.232113 12 1 0 2.091704 -0.725858 0.612449 13 8 0 -0.461442 -0.949497 1.070088 14 1 0 -0.206474 -0.513833 1.893104 15 1 0 -0.252992 -1.732590 -0.915982 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8945820 2.8403189 2.7461345 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.0956892925 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.02D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322801. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.223227233 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.44903 -20.43612 -15.46550 -11.31071 -11.18429 Alpha occ. eigenvalues -- -11.15361 -1.40892 -1.31189 -1.19400 -1.00954 Alpha occ. eigenvalues -- -0.90983 -0.80857 -0.70754 -0.70062 -0.64960 Alpha occ. eigenvalues -- -0.61181 -0.58001 -0.55722 -0.54249 -0.52922 Alpha occ. eigenvalues -- -0.51003 -0.50384 -0.47431 -0.43113 -0.37613 Alpha virt. eigenvalues -- 0.25506 0.29328 0.30713 0.31341 0.33561 Alpha virt. eigenvalues -- 0.34933 0.35878 0.36334 0.37187 0.41607 Alpha virt. eigenvalues -- 0.46941 0.49269 0.53681 0.56235 0.92532 Alpha virt. eigenvalues -- 0.94742 0.96712 0.98241 1.00809 1.02135 Alpha virt. eigenvalues -- 1.07379 1.11189 1.24007 1.25691 1.27769 Alpha virt. eigenvalues -- 1.32166 1.34214 1.36453 1.37272 1.38950 Alpha virt. eigenvalues -- 1.43420 1.46562 1.60287 1.69444 1.77284 Alpha virt. eigenvalues -- 1.85037 1.93465 1.98843 2.05784 2.06513 Alpha virt. eigenvalues -- 2.13495 2.21321 2.26785 2.36640 3.01259 Alpha virt. eigenvalues -- 3.31809 3.88610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.599843 0.239954 0.193674 -0.039719 0.242486 -0.043614 2 O 0.239954 8.350540 -0.059102 0.001258 -0.060153 0.002004 3 N 0.193674 -0.059102 7.340768 0.337970 -0.089256 0.003078 4 H -0.039719 0.001258 0.337970 0.418309 -0.004015 0.000094 5 C 0.242486 -0.060153 -0.089256 -0.004015 5.465797 0.370287 6 H -0.043614 0.002004 0.003078 0.000094 0.370287 0.473408 7 H -0.045051 0.002035 0.004161 0.000452 0.354276 -0.020054 8 H -0.039263 0.000941 0.001278 0.001486 0.351517 -0.019335 9 C -0.073404 0.003476 0.228271 -0.038572 0.004269 -0.000099 10 H -0.002106 0.006662 -0.046850 -0.000544 0.000037 0.000002 11 H 0.003752 0.000107 -0.029705 -0.002680 -0.000036 0.000000 12 H -0.003843 -0.000970 -0.037090 0.003310 0.000186 0.000000 13 O 0.227853 -0.044197 -0.058358 0.001977 -0.052034 0.001276 14 H -0.039942 0.002738 0.005607 -0.000002 0.000322 0.000048 15 H -0.044466 0.267124 0.002949 -0.000135 0.005372 0.000043 7 8 9 10 11 12 1 C -0.045051 -0.039263 -0.073404 -0.002106 0.003752 -0.003843 2 O 0.002035 0.000941 0.003476 0.006662 0.000107 -0.000970 3 N 0.004161 0.001278 0.228271 -0.046850 -0.029705 -0.037090 4 H 0.000452 0.001486 -0.038572 -0.000544 -0.002680 0.003310 5 C 0.354276 0.351517 0.004269 0.000037 -0.000036 0.000186 6 H -0.020054 -0.019335 -0.000099 0.000002 0.000000 0.000000 7 H 0.524934 -0.022868 -0.000081 0.000004 -0.000007 -0.000010 8 H -0.022868 0.512027 -0.000141 -0.000003 0.000001 -0.000009 9 C -0.000081 -0.000141 5.141315 0.367872 0.378661 0.372227 10 H 0.000004 -0.000003 0.367872 0.537455 -0.031730 -0.035545 11 H -0.000007 0.000001 0.378661 -0.031730 0.501335 -0.024102 12 H -0.000010 -0.000009 0.372227 -0.035545 -0.024102 0.506904 13 O 0.000392 0.001963 -0.002484 -0.000157 0.000032 0.008498 14 H 0.000884 -0.000082 0.000438 0.000068 -0.000071 -0.000470 15 H -0.000179 -0.000167 0.000692 -0.000696 0.000009 0.000296 13 14 15 1 C 0.227853 -0.039942 -0.044466 2 O -0.044197 0.002738 0.267124 3 N -0.058358 0.005607 0.002949 4 H 0.001977 -0.000002 -0.000135 5 C -0.052034 0.000322 0.005372 6 H 0.001276 0.000048 0.000043 7 H 0.000392 0.000884 -0.000179 8 H 0.001963 -0.000082 -0.000167 9 C -0.002484 0.000438 0.000692 10 H -0.000157 0.000068 -0.000696 11 H 0.000032 -0.000071 0.000009 12 H 0.008498 -0.000470 0.000296 13 O 8.360722 0.266328 0.006364 14 H 0.266328 0.371241 -0.000129 15 H 0.006364 -0.000129 0.368339 Mulliken charges: 1 1 C 0.823847 2 O -0.712416 3 N -0.797394 4 H 0.320810 5 C -0.589056 6 H 0.232862 7 H 0.201113 8 H 0.212656 9 C -0.382437 10 H 0.205530 11 H 0.204434 12 H 0.210620 13 O -0.718172 14 H 0.393021 15 H 0.394583 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.823847 2 O -0.317833 3 N -0.476584 5 C 0.057575 9 C 0.238147 13 O -0.325151 Electronic spatial extent (au): = 583.8183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9036 Y= 1.0093 Z= 0.9569 Tot= 1.6586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5338 YY= -34.9593 ZZ= -38.4292 XY= -1.4142 XZ= -0.8339 YZ= -0.3210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7736 YY= 1.3482 ZZ= -2.1218 XY= -1.4142 XZ= -0.8339 YZ= -0.3210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4152 YYY= -8.3539 ZZZ= 14.4351 XYY= 1.3154 XXY= -0.7323 XXZ= -0.6728 XZZ= 0.6096 YZZ= -1.1425 YYZ= -8.2083 XYZ= -2.0857 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -399.1282 YYYY= -149.1311 ZZZZ= -126.4048 XXXY= 10.1286 XXXZ= 1.3075 YYYX= 7.8813 YYYZ= 7.7290 ZZZX= -4.6598 ZZZY= -6.8361 XXYY= -96.7543 XXZZ= -95.7459 YYZZ= -51.2333 XXYZ= 0.0470 YYXZ= 1.0281 ZZXY= -3.2235 N-N= 2.750956892925D+02 E-N=-1.305486605360D+03 KE= 3.204806686663D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000002 -0.000000129 -0.000000092 2 8 0.000000000 -0.000000058 -0.000000072 3 7 -0.000000517 -0.000000326 0.000000011 4 1 0.000000102 0.000000043 -0.000000025 5 6 0.000000496 0.000000168 -0.000000667 6 1 -0.000000180 0.000000083 -0.000000040 7 1 -0.000000054 0.000000193 0.000000266 8 1 0.000000023 -0.000000247 0.000000385 9 6 -0.000000145 0.000000108 0.000000681 10 1 0.000000073 -0.000000064 -0.000000123 11 1 0.000000331 -0.000000302 -0.000000065 12 1 -0.000000023 0.000000429 -0.000000363 13 8 -0.000000068 -0.000000103 -0.000000097 14 1 -0.000000036 0.000000121 0.000000171 15 1 0.000000000 0.000000084 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000681 RMS 0.000000241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000560 RMS 0.000000142 Search for a local minimum. Step number 1 out of a maximum of 100 on scan point 1 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00533 0.00749 0.01229 0.01385 0.01637 Eigenvalues --- 0.02138 0.05806 0.05999 0.06659 0.07155 Eigenvalues --- 0.07514 0.07645 0.10341 0.12419 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17407 0.19134 0.22846 0.30599 Eigenvalues --- 0.35365 0.35506 0.35588 0.35755 0.35792 Eigenvalues --- 0.35800 0.35843 0.35998 0.40497 0.41978 Eigenvalues --- 0.47236 0.53974 0.540101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 5.33175919D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68951 0.00000 0.00000 0.00000 0.00000 2.68951 R2 2.71172 0.00000 0.00000 0.00000 0.00000 2.71172 R3 2.86784 0.00000 0.00000 0.00000 0.00000 2.86784 R4 2.70192 0.00000 0.00000 0.00000 0.00000 2.70192 R5 1.82722 0.00000 0.00000 0.00000 0.00000 1.82722 R6 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 R7 2.78031 0.00000 0.00000 0.00000 0.00000 2.78031 R8 4.50341 0.00000 0.00000 0.00000 0.00000 4.50341 R9 2.04085 0.00000 0.00000 0.00000 0.00000 2.04085 R10 2.04467 0.00000 0.00000 0.00000 0.00000 2.04467 R11 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R12 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R13 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R14 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R15 1.82451 0.00000 0.00000 0.00000 0.00000 1.82451 A1 1.97595 0.00000 0.00000 0.00000 0.00000 1.97595 A2 1.89248 0.00000 0.00000 0.00000 0.00000 1.89248 A3 1.82012 0.00000 0.00000 0.00000 0.00000 1.82012 A4 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A5 1.89547 0.00000 0.00000 0.00000 0.00000 1.89548 A6 1.94627 0.00000 0.00000 0.00000 0.00000 1.94627 A7 1.89747 0.00000 0.00000 0.00000 0.00000 1.89747 A8 1.97585 0.00000 0.00000 0.00000 0.00000 1.97585 A9 2.02134 0.00000 0.00000 0.00000 0.00000 2.02134 A10 1.97687 0.00000 0.00000 0.00000 0.00000 1.97687 A11 1.89447 0.00000 0.00000 0.00000 0.00000 1.89447 A12 1.92398 0.00000 0.00000 0.00000 0.00000 1.92398 A13 1.91592 0.00000 0.00000 0.00000 0.00000 1.91592 A14 1.91457 0.00000 0.00000 0.00000 0.00000 1.91457 A15 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A16 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A17 1.96475 0.00000 0.00000 0.00000 0.00000 1.96475 A18 1.90349 0.00000 0.00000 0.00000 0.00000 1.90349 A19 1.89454 0.00000 0.00000 0.00000 0.00000 1.89454 A20 1.91167 0.00000 0.00000 0.00000 0.00000 1.91167 A21 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A22 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A23 1.90884 0.00000 0.00000 0.00000 0.00000 1.90884 D1 1.90899 0.00000 0.00000 0.00000 0.00000 1.90899 D2 -2.22383 0.00000 0.00000 0.00000 0.00000 -2.22383 D3 -0.14813 0.00000 0.00000 0.00000 0.00000 -0.14813 D4 1.51504 0.00000 0.00000 0.00000 0.00000 1.51504 D5 -0.81012 0.00000 0.00000 0.00000 0.00000 -0.81012 D6 -0.61367 0.00000 0.00000 0.00000 0.00000 -0.61367 D7 -2.93884 0.00000 0.00000 0.00000 0.00000 -2.93884 D8 -2.75547 0.00000 0.00000 0.00000 0.00000 -2.75547 D9 1.20255 0.00000 0.00000 0.00000 0.00000 1.20255 D10 1.09021 0.00000 0.00000 0.00000 0.00000 1.09021 D11 -3.09563 0.00000 0.00000 0.00000 0.00000 -3.09563 D12 -0.98522 0.00000 0.00000 0.00000 0.00000 -0.98522 D13 -3.01601 0.00000 0.00000 0.00000 0.00000 -3.01601 D14 -0.91866 0.00000 0.00000 0.00000 0.00000 -0.91866 D15 1.19175 0.00000 0.00000 0.00000 0.00000 1.19175 D16 -0.90406 0.00000 0.00000 0.00000 0.00000 -0.90405 D17 1.19329 0.00000 0.00000 0.00000 0.00000 1.19329 D18 -2.97948 0.00000 0.00000 0.00000 0.00000 -2.97948 D19 2.82446 0.00000 0.00000 0.00000 0.00000 2.82446 D20 0.71282 0.00000 0.00000 0.00000 0.00000 0.71282 D21 -1.41999 0.00000 0.00000 0.00000 0.00000 -1.41999 D22 1.13973 0.00000 0.00000 0.00000 0.00000 1.13973 D23 -3.01798 0.00000 0.00000 0.00000 0.00000 -3.01798 D24 -0.95940 0.00000 0.00000 0.00000 0.00000 -0.95940 D25 -1.18497 0.00000 0.00000 0.00000 0.00000 -1.18497 D26 0.94051 0.00000 0.00000 0.00000 0.00000 0.94051 D27 2.99909 0.00000 0.00000 0.00000 0.00000 2.99908 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-2.127889D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4232 -DE/DX = 0.0 ! ! R2 R(1,3) 1.435 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5176 -DE/DX = 0.0 ! ! R4 R(1,13) 1.4298 -DE/DX = 0.0 ! ! R5 R(2,15) 0.9669 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0026 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4713 -DE/DX = 0.0 ! ! R8 R(3,14) 2.3831 -DE/DX = 0.0 ! ! R9 R(5,6) 1.08 -DE/DX = 0.0 ! ! R10 R(5,7) 1.082 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0816 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0841 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0817 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0813 -DE/DX = 0.0 ! ! R15 R(13,14) 0.9655 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2136 -DE/DX = 0.0 ! ! A2 A(2,1,5) 108.4312 -DE/DX = 0.0 ! ! A3 A(2,1,13) 104.2849 -DE/DX = 0.0 ! ! A4 A(3,1,5) 110.6638 -DE/DX = 0.0 ! ! A5 A(3,1,13) 108.6027 -DE/DX = 0.0 ! ! A6 A(5,1,13) 111.5129 -DE/DX = 0.0 ! ! A7 A(1,2,15) 108.717 -DE/DX = 0.0 ! ! A8 A(1,3,4) 113.2079 -DE/DX = 0.0 ! ! A9 A(1,3,9) 115.814 -DE/DX = 0.0 ! ! A10 A(4,3,9) 113.2665 -DE/DX = 0.0 ! ! A11 A(1,5,6) 108.545 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.236 -DE/DX = 0.0 ! ! A13 A(1,5,8) 109.774 -DE/DX = 0.0 ! ! A14 A(6,5,7) 109.6966 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.8897 -DE/DX = 0.0 ! ! A16 A(7,5,8) 109.673 -DE/DX = 0.0 ! ! A17 A(3,9,10) 112.5718 -DE/DX = 0.0 ! ! A18 A(3,9,11) 109.0619 -DE/DX = 0.0 ! ! A19 A(3,9,12) 108.549 -DE/DX = 0.0 ! ! A20 A(10,9,11) 109.5304 -DE/DX = 0.0 ! ! A21 A(10,9,12) 108.6141 -DE/DX = 0.0 ! ! A22 A(11,9,12) 108.425 -DE/DX = 0.0 ! ! A23 A(1,13,14) 109.3688 -DE/DX = 0.0 ! ! D1 D(3,1,2,15) 109.3773 -DE/DX = 0.0 ! ! D2 D(5,1,2,15) -127.4161 -DE/DX = 0.0 ! ! D3 D(13,1,2,15) -8.4871 -DE/DX = 0.0 ! ! D4 D(2,1,3,4) 86.8055 -DE/DX = 0.0 ! ! D5 D(2,1,3,9) -46.4167 -DE/DX = 0.0 ! ! D6 D(5,1,3,4) -35.1609 -DE/DX = 0.0 ! ! D7 D(5,1,3,9) -168.3831 -DE/DX = 0.0 ! ! D8 D(13,1,3,4) -157.8768 -DE/DX = 0.0 ! ! D9 D(13,1,3,9) 68.901 -DE/DX = 0.0 ! ! D10 D(2,1,5,6) 62.4643 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) -177.3666 -DE/DX = 0.0 ! ! D12 D(2,1,5,8) -56.4487 -DE/DX = 0.0 ! ! D13 D(3,1,5,6) -172.8045 -DE/DX = 0.0 ! ! D14 D(3,1,5,7) -52.6354 -DE/DX = 0.0 ! ! D15 D(3,1,5,8) 68.2825 -DE/DX = 0.0 ! ! D16 D(13,1,5,6) -51.7985 -DE/DX = 0.0 ! ! D17 D(13,1,5,7) 68.3705 -DE/DX = 0.0 ! ! D18 D(13,1,5,8) -170.7115 -DE/DX = 0.0 ! ! D19 D(2,1,13,14) 161.8297 -DE/DX = 0.0 ! ! D20 D(3,1,13,14) 40.8417 -DE/DX = 0.0 ! ! D21 D(5,1,13,14) -81.3594 -DE/DX = 0.0 ! ! D22 D(1,3,9,10) 65.3015 -DE/DX = 0.0 ! ! D23 D(1,3,9,11) -172.9174 -DE/DX = 0.0 ! ! D24 D(1,3,9,12) -54.9697 -DE/DX = 0.0 ! ! D25 D(4,3,9,10) -67.894 -DE/DX = 0.0 ! ! D26 D(4,3,9,11) 53.8872 -DE/DX = 0.0 ! ! D27 D(4,3,9,12) 171.8349 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02091361 RMS(Int)= 0.00909411 Iteration 2 RMS(Cart)= 0.00026673 RMS(Int)= 0.00909165 Iteration 3 RMS(Cart)= 0.00000528 RMS(Int)= 0.00909165 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00909165 Iteration 1 RMS(Cart)= 0.00312924 RMS(Int)= 0.00136857 Iteration 2 RMS(Cart)= 0.00047101 RMS(Int)= 0.00145343 Iteration 3 RMS(Cart)= 0.00007091 RMS(Int)= 0.00147989 Iteration 4 RMS(Cart)= 0.00001068 RMS(Int)= 0.00148415 Iteration 5 RMS(Cart)= 0.00000161 RMS(Int)= 0.00148480 Iteration 6 RMS(Cart)= 0.00000024 RMS(Int)= 0.00148490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409399 0.005390 0.003172 2 8 0 -0.375970 0.804202 1.180612 3 7 0 0.750959 -0.803002 -0.174038 4 1 0 0.690381 -1.688669 0.291917 5 6 0 -1.664845 -0.846001 0.048860 6 1 0 -2.523973 -0.191611 0.045022 7 1 0 -1.702983 -1.502946 -0.810019 8 1 0 -1.675942 -1.433146 0.957169 9 6 0 2.040963 -0.125726 0.030521 10 1 0 2.183076 0.198011 1.055324 11 1 0 2.840999 -0.797152 -0.250847 12 1 0 2.080115 0.741568 -0.613979 13 8 0 -0.435901 0.935768 -1.060584 14 1 0 -0.163664 0.453303 -1.846674 15 1 0 -0.255810 1.728925 0.924891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423230 0.000000 3 N 1.425247 2.384984 0.000000 4 H 2.040275 2.853294 1.002591 0.000000 5 C 1.517596 2.380175 2.426446 2.513216 0.000000 6 H 2.124143 2.625857 3.338707 3.554463 1.079972 7 H 2.147025 3.323629 2.629872 2.641391 1.081991 8 H 2.140940 2.597226 2.750738 2.471303 1.081613 9 C 2.454020 2.833556 1.471278 2.082112 3.775202 10 H 2.804470 2.632846 2.136427 2.523983 4.112108 11 H 3.357631 3.868113 2.091459 2.390513 4.516065 12 H 2.668429 3.042504 2.084683 2.942458 4.121220 13 O 1.413466 2.245855 2.284277 3.159975 2.432256 14 H 1.919100 3.054941 2.283101 3.144998 2.744956 15 H 1.960543 0.966925 2.938006 3.602205 3.063177 6 7 8 9 10 6 H 0.000000 7 H 1.767688 0.000000 8 H 1.758572 1.768772 0.000000 9 C 4.565434 4.076810 4.047643 0.000000 10 H 4.829992 4.634028 4.190743 1.084077 0.000000 11 H 5.407138 4.632342 4.718744 1.081683 1.768982 12 H 4.743704 4.403193 4.615826 1.081255 1.758587 13 O 2.617898 2.759639 3.349744 2.907256 3.446795 14 H 3.092812 2.696492 3.702325 2.952883 3.740850 15 H 3.099546 3.943249 3.466483 3.084606 2.882512 11 12 13 14 15 11 H 0.000000 12 H 1.754557 0.000000 13 O 3.794307 2.562715 0.000000 14 H 3.624680 2.576272 0.961677 0.000000 15 H 4.165771 2.966402 2.145610 3.052421 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410021 -0.009107 0.002581 2 8 0 -0.383406 -0.907644 -1.100825 3 7 0 0.744350 0.821917 0.092881 4 1 0 0.669104 1.662803 -0.447896 5 6 0 -1.674369 0.823886 -0.100601 6 1 0 -2.526813 0.164784 -0.028059 7 1 0 -1.708276 1.553166 0.697964 8 1 0 -1.702715 1.329104 -1.056550 9 6 0 2.038375 0.140750 -0.068892 10 1 0 2.170839 -0.270227 -1.063263 11 1 0 2.835144 0.841281 0.141953 12 1 0 2.094256 -0.666386 0.648409 13 8 0 -0.413898 -0.842944 1.143891 14 1 0 -0.136643 -0.291100 1.881062 15 1 0 -0.250833 -1.805320 -0.766839 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9557847 2.8592485 2.7705957 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.2306092632 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 9.96D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999036 0.043084 -0.006800 -0.004872 Ang= 5.03 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322801. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.222389584 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004296409 0.000435785 0.009538867 2 8 0.000644090 0.000151548 0.001682212 3 7 0.005140489 -0.007667828 0.003257398 4 1 0.000949837 -0.000308801 0.000026768 5 6 0.000134460 -0.000745095 -0.000475279 6 1 0.000029662 0.000027161 -0.000021519 7 1 -0.000213323 -0.000177743 -0.000080566 8 1 -0.000007516 0.000015394 -0.000026905 9 6 0.000794323 0.000048901 -0.000086816 10 1 -0.000111900 -0.000076467 -0.000008983 11 1 -0.000061474 -0.000023100 0.000059485 12 1 0.000030345 -0.000139587 0.000172910 13 8 -0.004033862 0.005558847 -0.006501998 14 1 0.000747199 0.002973572 -0.007698321 15 1 0.000254080 -0.000072585 0.000162747 ------------------------------------------------------------------- Cartesian Forces: Max 0.009538867 RMS 0.002865693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009284367 RMS 0.001809016 Search for a local minimum. Step number 1 out of a maximum of 100 on scan point 2 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00533 0.00749 0.01229 0.01385 0.01667 Eigenvalues --- 0.02138 0.05806 0.05999 0.06597 0.07155 Eigenvalues --- 0.07576 0.07645 0.10362 0.12419 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17430 0.19098 0.22846 0.30599 Eigenvalues --- 0.35506 0.35533 0.35588 0.35755 0.35792 Eigenvalues --- 0.35800 0.35843 0.35998 0.40491 0.41978 Eigenvalues --- 0.47236 0.54010 0.540911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.49144832D-04 EMin= 5.33175919D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01834126 RMS(Int)= 0.00090645 Iteration 2 RMS(Cart)= 0.00072509 RMS(Int)= 0.00019725 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00019725 Iteration 1 RMS(Cart)= 0.00006718 RMS(Int)= 0.00002873 Iteration 2 RMS(Cart)= 0.00000980 RMS(Int)= 0.00003047 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00003099 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00003107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68951 0.00159 0.00000 0.00378 0.00378 2.69330 R2 2.69333 0.00549 0.00000 0.01635 0.01597 2.70930 R3 2.86784 0.00052 0.00000 0.00170 0.00170 2.86954 R4 2.67106 0.00928 0.00000 0.02713 0.02647 2.69753 R5 1.82722 -0.00008 0.00000 -0.00015 -0.00015 1.82707 R6 1.89462 0.00023 0.00000 0.00048 0.00048 1.89510 R7 2.78031 0.00050 0.00000 0.00141 0.00141 2.78172 R8 4.31444 0.00769 0.00000 0.00000 0.00000 4.31444 R9 2.04085 -0.00001 0.00000 -0.00002 -0.00002 2.04083 R10 2.04467 0.00018 0.00000 0.00050 0.00050 2.04517 R11 2.04395 -0.00003 0.00000 -0.00009 -0.00009 2.04387 R12 2.04861 -0.00005 0.00000 -0.00013 -0.00013 2.04848 R13 2.04408 -0.00005 0.00000 -0.00013 -0.00013 2.04395 R14 2.04328 -0.00021 0.00000 -0.00060 -0.00060 2.04268 R15 1.81731 0.00340 0.00000 0.00704 0.00690 1.82421 A1 1.98459 0.00033 0.00000 -0.00078 -0.00061 1.98399 A2 1.88536 0.00021 0.00000 0.00403 0.00387 1.88923 A3 1.82721 0.00120 0.00000 0.01227 0.01243 1.83964 A4 1.93805 -0.00063 0.00000 -0.01071 -0.01057 1.92747 A5 1.87029 -0.00096 0.00000 0.00142 0.00081 1.87110 A6 1.95672 -0.00005 0.00000 -0.00519 -0.00501 1.95171 A7 1.89747 0.00024 0.00000 0.00151 0.00151 1.89898 A8 1.97585 0.00062 0.00000 0.00621 0.00622 1.98207 A9 2.02134 0.00045 0.00000 0.00229 0.00229 2.02363 A10 1.97687 -0.00094 0.00000 -0.00626 -0.00626 1.97061 A11 1.89447 -0.00012 0.00000 -0.00096 -0.00096 1.89351 A12 1.92398 0.00035 0.00000 0.00238 0.00238 1.92636 A13 1.91592 -0.00003 0.00000 -0.00021 -0.00021 1.91570 A14 1.91457 -0.00010 0.00000 -0.00062 -0.00062 1.91394 A15 1.90048 0.00003 0.00000 -0.00027 -0.00027 1.90021 A16 1.91415 -0.00012 0.00000 -0.00035 -0.00035 1.91381 A17 1.96475 -0.00022 0.00000 -0.00156 -0.00156 1.96319 A18 1.90349 -0.00004 0.00000 -0.00027 -0.00028 1.90321 A19 1.89454 0.00015 0.00000 0.00114 0.00114 1.89568 A20 1.91167 0.00006 0.00000 -0.00007 -0.00007 1.91160 A21 1.89567 0.00003 0.00000 0.00018 0.00018 1.89585 A22 1.89237 0.00003 0.00000 0.00067 0.00067 1.89304 A23 1.85422 -0.00056 0.00000 0.01712 0.01592 1.87014 D1 1.89879 -0.00009 0.00000 -0.00371 -0.00393 1.89486 D2 -2.22492 -0.00052 0.00000 -0.01504 -0.01509 -2.24000 D3 -0.13683 0.00015 0.00000 -0.01267 -0.01240 -0.14923 D4 1.51645 -0.00044 0.00000 -0.00339 -0.00334 1.51311 D5 -0.80871 -0.00014 0.00000 -0.00287 -0.00284 -0.81155 D6 -0.61414 -0.00048 0.00000 0.00002 0.00001 -0.61413 D7 -2.93930 -0.00018 0.00000 0.00053 0.00051 -2.93879 D8 -2.75642 0.00060 0.00000 0.01208 0.01206 -2.74437 D9 1.20160 0.00089 0.00000 0.01259 0.01256 1.21416 D10 1.09011 0.00045 0.00000 0.00624 0.00623 1.09634 D11 -3.09573 0.00045 0.00000 0.00631 0.00631 -3.08943 D12 -0.98532 0.00051 0.00000 0.00726 0.00726 -0.97806 D13 -3.00574 0.00059 0.00000 0.00089 0.00110 -3.00465 D14 -0.90840 0.00059 0.00000 0.00097 0.00117 -0.90723 D15 1.20202 0.00065 0.00000 0.00192 0.00212 1.20414 D16 -0.91422 -0.00110 0.00000 -0.00818 -0.00838 -0.92260 D17 1.18313 -0.00110 0.00000 -0.00811 -0.00831 1.17482 D18 -2.98964 -0.00104 0.00000 -0.00715 -0.00735 -2.99699 D19 2.81715 -0.00186 0.00000 -0.09238 -0.09250 2.72465 D20 0.70417 -0.00239 0.00000 -0.09854 -0.09872 0.60545 D21 -1.42648 -0.00093 0.00000 -0.08297 -0.08309 -1.50957 D22 1.13972 0.00024 0.00000 0.00269 0.00268 1.14241 D23 -3.01798 0.00014 0.00000 0.00137 0.00137 -3.01661 D24 -0.95940 0.00024 0.00000 0.00267 0.00267 -0.95674 D25 -1.18497 -0.00018 0.00000 -0.00250 -0.00250 -1.18747 D26 0.94051 -0.00028 0.00000 -0.00382 -0.00381 0.93670 D27 2.99908 -0.00018 0.00000 -0.00252 -0.00251 2.99657 Item Value Threshold Converged? Maximum Force 0.008029 0.000450 NO RMS Force 0.001496 0.000300 NO Maximum Displacement 0.105594 0.001800 NO RMS Displacement 0.018265 0.001200 NO Predicted change in Energy=-4.957013D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.419535 0.011755 0.005878 2 8 0 -0.383383 0.811290 1.185167 3 7 0 0.746290 -0.803318 -0.172994 4 1 0 0.691436 -1.689359 0.293506 5 6 0 -1.667690 -0.851687 0.054981 6 1 0 -2.532252 -0.204519 0.050200 7 1 0 -1.702681 -1.512397 -0.801475 8 1 0 -1.672802 -1.435644 0.965342 9 6 0 2.039850 -0.129758 0.026688 10 1 0 2.185464 0.192758 1.051312 11 1 0 2.836475 -0.804280 -0.256681 12 1 0 2.080312 0.737492 -0.617261 13 8 0 -0.457545 0.938290 -1.079368 14 1 0 -0.107786 0.482554 -1.855147 15 1 0 -0.258149 1.735739 0.931198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425232 0.000000 3 N 1.433697 2.393266 0.000000 4 H 2.052017 2.864182 1.002846 0.000000 5 C 1.518497 2.385845 2.425204 2.514769 0.000000 6 H 2.124221 2.633943 3.340242 3.557543 1.079962 7 H 2.149726 3.329686 2.625879 2.638578 1.082256 8 H 2.141545 2.599930 2.747300 2.470902 1.081568 9 C 2.463541 2.845998 1.472023 2.078886 3.777279 10 H 2.812777 2.645652 2.135958 2.519674 4.114649 11 H 3.366965 3.880268 2.091860 2.384799 4.515184 12 H 2.676608 3.053521 2.085924 2.940761 4.126126 13 O 1.427470 2.269306 2.303026 3.179541 2.440331 14 H 1.944801 3.070428 2.283101 3.157953 2.803941 15 H 1.963258 0.966845 2.945326 3.611047 3.073977 6 7 8 9 10 6 H 0.000000 7 H 1.767507 0.000000 8 H 1.758354 1.768736 0.000000 9 C 4.572774 4.074811 4.046010 0.000000 10 H 4.839102 4.632283 4.188712 1.084009 0.000000 11 H 5.410834 4.626248 4.714398 1.081614 1.768827 12 H 4.754853 4.405333 4.616602 1.080940 1.758389 13 O 2.624185 2.762870 3.360544 2.932758 3.475790 14 H 3.159185 2.762922 3.752854 2.920372 3.713554 15 H 3.116457 3.954644 3.472763 3.094998 2.892483 11 12 13 14 15 11 H 0.000000 12 H 1.754668 0.000000 13 O 3.816272 2.587388 0.000000 14 H 3.588831 2.526880 0.965328 0.000000 15 H 4.176057 2.977015 2.172110 3.058889 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414175 -0.013180 -0.000586 2 8 0 -0.390605 -0.876633 -1.134243 3 7 0 0.749180 0.816680 0.115277 4 1 0 0.682030 1.675208 -0.398649 5 6 0 -1.668159 0.839630 -0.078519 6 1 0 -2.528596 0.189178 -0.024874 7 1 0 -1.694499 1.546590 0.740500 8 1 0 -1.690300 1.372208 -1.019614 9 6 0 2.043725 0.139911 -0.066357 10 1 0 2.176125 -0.238116 -1.073651 11 1 0 2.840330 0.833285 0.167187 12 1 0 2.098995 -0.690097 0.623905 13 8 0 -0.430475 -0.878341 1.134712 14 1 0 -0.072059 -0.378481 1.878713 15 1 0 -0.255994 -1.784916 -0.831436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8924114 2.8370443 2.7573694 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.2131000852 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.01D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 -0.014749 -0.000248 0.002462 Ang= -1.71 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322758. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.222855438 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001110638 -0.001750964 0.001562044 2 8 0.000534412 -0.000578614 -0.002590522 3 7 0.003329997 -0.002785531 0.002533729 4 1 -0.000570324 0.000199061 -0.000027112 5 6 -0.000258162 0.000851661 -0.000205467 6 1 -0.000222172 -0.000083497 -0.000051639 7 1 0.000293748 0.000511810 0.000068127 8 1 0.000100220 0.000110750 0.000138668 9 6 -0.000203168 0.000056597 0.000565524 10 1 0.000139012 0.000149231 0.000024747 11 1 -0.000006141 0.000032894 -0.000023647 12 1 0.000206194 0.000227593 -0.000040285 13 8 -0.001475863 0.000755053 0.000670520 14 1 -0.000990248 0.002131651 -0.002537053 15 1 0.000233134 0.000172304 -0.000087636 ------------------------------------------------------------------- Cartesian Forces: Max 0.003329997 RMS 0.001122958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003499222 RMS 0.000702148 Search for a local minimum. Step number 2 out of a maximum of 100 on scan point 2 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.66D-04 DEPred=-4.96D-04 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 5.0454D-01 5.0183D-01 Trust test= 9.40D-01 RLast= 1.67D-01 DXMaxT set to 5.02D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00533 0.00749 0.01143 0.01354 0.01445 Eigenvalues --- 0.02156 0.05793 0.06005 0.06658 0.07167 Eigenvalues --- 0.07640 0.08800 0.10178 0.12611 0.15987 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16130 0.17633 0.19072 0.22898 0.30607 Eigenvalues --- 0.34546 0.35508 0.35653 0.35792 0.35799 Eigenvalues --- 0.35819 0.35956 0.36060 0.40664 0.44770 Eigenvalues --- 0.47263 0.53999 0.543041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.62328963D-04 EMin= 5.33173179D-03 Quartic linear search produced a step of 0.01957. Iteration 1 RMS(Cart)= 0.01358954 RMS(Int)= 0.00012153 Iteration 2 RMS(Cart)= 0.00015767 RMS(Int)= 0.00002717 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002717 Iteration 1 RMS(Cart)= 0.00000825 RMS(Int)= 0.00000351 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000372 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69330 -0.00242 0.00007 -0.00535 -0.00528 2.68802 R2 2.70930 0.00132 0.00031 0.00509 0.00536 2.71466 R3 2.86954 -0.00072 0.00003 -0.00216 -0.00213 2.86742 R4 2.69753 0.00008 0.00052 0.00309 0.00353 2.70106 R5 1.82707 0.00022 0.00000 0.00039 0.00039 1.82746 R6 1.89510 -0.00016 0.00001 -0.00027 -0.00026 1.89484 R7 2.78172 0.00040 0.00003 0.00135 0.00138 2.78310 R8 4.31444 0.00350 0.00000 0.00000 0.00000 4.31444 R9 2.04083 0.00013 0.00000 0.00036 0.00036 2.04119 R10 2.04517 -0.00038 0.00001 -0.00100 -0.00099 2.04418 R11 2.04387 0.00006 0.00000 0.00015 0.00015 2.04401 R12 2.04848 0.00009 0.00000 0.00023 0.00023 2.04871 R13 2.04395 -0.00002 0.00000 -0.00007 -0.00007 2.04388 R14 2.04268 0.00021 -0.00001 0.00053 0.00051 2.04319 R15 1.82421 0.00001 0.00014 0.00085 0.00097 1.82518 A1 1.98399 -0.00099 -0.00001 -0.00515 -0.00515 1.97883 A2 1.88923 0.00082 0.00008 0.00416 0.00420 1.89343 A3 1.83964 -0.00076 0.00024 -0.00868 -0.00842 1.83123 A4 1.92747 0.00069 -0.00021 0.00735 0.00716 1.93463 A5 1.87110 0.00101 0.00002 0.00582 0.00576 1.87686 A6 1.95171 -0.00089 -0.00010 -0.00452 -0.00461 1.94710 A7 1.89898 -0.00008 0.00003 -0.00028 -0.00025 1.89873 A8 1.98207 -0.00028 0.00012 -0.00540 -0.00531 1.97677 A9 2.02363 -0.00043 0.00004 -0.00334 -0.00332 2.02031 A10 1.97061 0.00042 -0.00012 -0.00124 -0.00140 1.96921 A11 1.89351 0.00041 -0.00002 0.00259 0.00257 1.89608 A12 1.92636 -0.00065 0.00005 -0.00416 -0.00412 1.92225 A13 1.91570 -0.00016 0.00000 -0.00079 -0.00079 1.91491 A14 1.91394 0.00005 -0.00001 -0.00034 -0.00035 1.91360 A15 1.90021 -0.00003 -0.00001 0.00053 0.00053 1.90074 A16 1.91381 0.00039 -0.00001 0.00221 0.00220 1.91601 A17 1.96319 0.00021 -0.00003 0.00116 0.00113 1.96432 A18 1.90321 -0.00007 -0.00001 -0.00053 -0.00054 1.90267 A19 1.89568 0.00027 0.00002 0.00189 0.00191 1.89759 A20 1.91160 -0.00007 0.00000 -0.00041 -0.00042 1.91118 A21 1.89585 -0.00023 0.00000 -0.00131 -0.00131 1.89455 A22 1.89304 -0.00012 0.00001 -0.00085 -0.00084 1.89220 A23 1.87014 0.00012 0.00031 -0.00082 -0.00066 1.86949 D1 1.89486 -0.00032 -0.00008 -0.01359 -0.01367 1.88119 D2 -2.24000 0.00050 -0.00030 -0.00456 -0.00486 -2.24487 D3 -0.14923 -0.00054 -0.00024 -0.01241 -0.01265 -0.16188 D4 1.51311 0.00073 -0.00007 0.01805 0.01800 1.53111 D5 -0.81155 0.00084 -0.00006 0.02929 0.02922 -0.78233 D6 -0.61413 -0.00015 0.00000 0.01080 0.01083 -0.60329 D7 -2.93879 -0.00003 0.00001 0.02204 0.02206 -2.91673 D8 -2.74437 -0.00011 0.00024 0.00824 0.00847 -2.73590 D9 1.21416 0.00001 0.00025 0.01948 0.01970 1.23385 D10 1.09634 -0.00017 0.00012 -0.00360 -0.00349 1.09285 D11 -3.08943 -0.00025 0.00012 -0.00490 -0.00479 -3.09422 D12 -0.97806 -0.00028 0.00014 -0.00533 -0.00520 -0.98325 D13 -3.00465 -0.00040 0.00002 -0.00234 -0.00227 -3.00692 D14 -0.90723 -0.00048 0.00002 -0.00364 -0.00358 -0.91081 D15 1.20414 -0.00051 0.00004 -0.00407 -0.00398 1.20016 D16 -0.92260 0.00075 -0.00016 0.00696 0.00676 -0.91584 D17 1.17482 0.00068 -0.00016 0.00565 0.00546 1.18028 D18 -2.99699 0.00064 -0.00014 0.00523 0.00505 -2.99194 D19 2.72465 -0.00057 -0.00181 -0.03660 -0.03845 2.68620 D20 0.60545 0.00047 -0.00193 -0.02897 -0.03091 0.57454 D21 -1.50957 -0.00051 -0.00163 -0.03913 -0.04075 -1.55032 D22 1.14241 -0.00021 0.00005 -0.00714 -0.00708 1.13532 D23 -3.01661 -0.00021 0.00003 -0.00727 -0.00724 -3.02385 D24 -0.95674 -0.00024 0.00005 -0.00751 -0.00746 -0.96420 D25 -1.18747 0.00022 -0.00005 0.00592 0.00587 -1.18161 D26 0.93670 0.00022 -0.00007 0.00579 0.00571 0.94241 D27 2.99657 0.00019 -0.00005 0.00554 0.00549 3.00206 Item Value Threshold Converged? Maximum Force 0.002424 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.039691 0.001800 NO RMS Displacement 0.013599 0.001200 NO Predicted change in Energy=-8.019443D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421779 0.006205 0.000020 2 8 0 -0.371163 0.811575 1.171408 3 7 0 0.748935 -0.805554 -0.184653 4 1 0 0.692268 -1.693296 0.278083 5 6 0 -1.670764 -0.853311 0.060713 6 1 0 -2.535493 -0.206032 0.062312 7 1 0 -1.711384 -1.512217 -0.796222 8 1 0 -1.668199 -1.436933 0.971392 9 6 0 2.038298 -0.128358 0.034333 10 1 0 2.173351 0.185911 1.063085 11 1 0 2.840070 -0.797543 -0.247016 12 1 0 2.083788 0.745309 -0.601006 13 8 0 -0.476352 0.936241 -1.083981 14 1 0 -0.103753 0.493550 -1.857316 15 1 0 -0.239818 1.733368 0.910195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422440 0.000000 3 N 1.436534 2.389274 0.000000 4 H 2.051030 2.864140 1.002707 0.000000 5 C 1.517371 2.386305 2.432577 2.517290 0.000000 6 H 2.125255 2.636274 3.347818 3.560471 1.080152 7 H 2.145387 3.326826 2.631836 2.639028 1.081732 8 H 2.140040 2.603477 2.752747 2.473500 1.081645 9 C 2.463994 2.825229 1.472755 2.078519 3.779338 10 H 2.810178 2.622544 2.137479 2.518184 4.106331 11 H 3.368486 3.861762 2.092080 2.385614 4.521663 12 H 2.680554 3.028634 2.088147 2.942094 4.134019 13 O 1.429337 2.261280 2.311703 3.183608 2.437097 14 H 1.946367 3.057094 2.283101 3.158461 2.819290 15 H 1.960771 0.967050 2.936402 3.606990 3.075733 6 7 8 9 10 6 H 0.000000 7 H 1.767018 0.000000 8 H 1.758904 1.769743 0.000000 9 C 4.574536 4.082279 4.040862 0.000000 10 H 4.829945 4.629452 4.171274 1.084129 0.000000 11 H 5.416848 4.639841 4.713579 1.081575 1.768633 12 H 4.762645 4.420165 4.616493 1.081212 1.757881 13 O 2.618938 2.757364 3.358126 2.950842 3.491964 14 H 3.176121 2.780917 3.765082 2.924635 3.715991 15 H 3.122547 3.951099 3.477761 3.069686 2.870781 11 12 13 14 15 11 H 0.000000 12 H 1.754327 0.000000 13 O 3.834733 2.612286 0.000000 14 H 3.595286 2.535159 0.965843 0.000000 15 H 4.150947 2.942641 2.160578 3.035586 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415106 -0.009112 -0.001355 2 8 0 -0.367887 -0.843875 -1.152127 3 7 0 0.751248 0.815119 0.153211 4 1 0 0.684737 1.690300 -0.331616 5 6 0 -1.670556 0.839986 -0.074110 6 1 0 -2.530683 0.186967 -0.052299 7 1 0 -1.709182 1.520345 0.765987 8 1 0 -1.679164 1.400078 -0.999410 9 6 0 2.043621 0.141386 -0.058597 10 1 0 2.172912 -0.198214 -1.080014 11 1 0 2.842808 0.823042 0.199181 12 1 0 2.100194 -0.715378 0.598498 13 8 0 -0.454716 -0.911411 1.106476 14 1 0 -0.079268 -0.446501 1.865258 15 1 0 -0.228023 -1.757748 -0.868472 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9043072 2.8377356 2.7534970 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.2286002545 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.02D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 -0.014086 0.004443 -0.000273 Ang= -1.69 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322801. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.222932162 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000297470 0.000907068 0.000561108 2 8 -0.000025710 -0.000069387 0.000406082 3 7 0.001268593 -0.001425893 0.002104739 4 1 -0.000322264 -0.000263436 -0.000155024 5 6 0.000489213 0.000147560 0.000120051 6 1 0.000277262 0.000050459 -0.000064836 7 1 -0.000029628 -0.000014418 -0.000039274 8 1 -0.000099643 -0.000097386 0.000000261 9 6 -0.000000129 -0.000016228 0.000575815 10 1 -0.000095702 -0.000025759 -0.000168390 11 1 -0.000043549 0.000000909 -0.000129474 12 1 0.000011413 0.000083756 -0.000150266 13 8 0.000315831 -0.001412794 -0.000537190 14 1 -0.001411976 0.002362691 -0.002433346 15 1 -0.000036240 -0.000227141 -0.000090256 ------------------------------------------------------------------- Cartesian Forces: Max 0.002433346 RMS 0.000766062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002852439 RMS 0.000435929 Search for a local minimum. Step number 3 out of a maximum of 100 on scan point 2 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.67D-05 DEPred=-8.02D-05 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 8.68D-02 DXNew= 8.4398D-01 2.6045D-01 Trust test= 9.57D-01 RLast= 8.68D-02 DXMaxT set to 5.02D-01 ITU= 1 1 0 Eigenvalues --- 0.00533 0.00749 0.00807 0.01386 0.01573 Eigenvalues --- 0.02191 0.05821 0.05989 0.06493 0.07159 Eigenvalues --- 0.07637 0.09557 0.10376 0.12511 0.15950 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16017 Eigenvalues --- 0.16259 0.18707 0.20160 0.22883 0.30277 Eigenvalues --- 0.35388 0.35607 0.35685 0.35792 0.35803 Eigenvalues --- 0.35820 0.36038 0.36906 0.40738 0.44985 Eigenvalues --- 0.47374 0.54119 0.544051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.58906746D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95451 0.04549 Iteration 1 RMS(Cart)= 0.00771424 RMS(Int)= 0.00002865 Iteration 2 RMS(Cart)= 0.00004299 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68802 0.00009 0.00024 -0.00098 -0.00074 2.68728 R2 2.71466 -0.00019 -0.00024 0.00043 0.00019 2.71484 R3 2.86742 -0.00057 0.00010 -0.00230 -0.00220 2.86521 R4 2.70106 0.00023 -0.00016 0.00070 0.00054 2.70160 R5 1.82746 -0.00020 -0.00002 -0.00027 -0.00028 1.82718 R6 1.89484 0.00018 0.00001 0.00031 0.00033 1.89517 R7 2.78310 -0.00007 -0.00006 0.00014 0.00008 2.78318 R8 4.31444 0.00285 0.00000 0.00000 0.00000 4.31444 R9 2.04119 -0.00019 -0.00002 -0.00043 -0.00045 2.04074 R10 2.04418 0.00004 0.00005 -0.00011 -0.00007 2.04411 R11 2.04401 0.00005 -0.00001 0.00018 0.00017 2.04418 R12 2.04871 -0.00018 -0.00001 -0.00044 -0.00045 2.04826 R13 2.04388 0.00000 0.00000 -0.00002 -0.00001 2.04387 R14 2.04319 0.00016 -0.00002 0.00054 0.00051 2.04371 R15 1.82518 -0.00020 -0.00004 -0.00018 -0.00023 1.82495 A1 1.97883 0.00000 0.00023 0.00010 0.00034 1.97917 A2 1.89343 -0.00006 -0.00019 0.00104 0.00085 1.89429 A3 1.83123 0.00034 0.00038 0.00293 0.00331 1.83454 A4 1.93463 -0.00008 -0.00033 -0.00006 -0.00039 1.93425 A5 1.87686 0.00008 -0.00026 -0.00134 -0.00161 1.87525 A6 1.94710 -0.00026 0.00021 -0.00267 -0.00246 1.94464 A7 1.89873 -0.00027 0.00001 -0.00169 -0.00168 1.89705 A8 1.97677 -0.00011 0.00024 -0.00205 -0.00180 1.97496 A9 2.02031 -0.00013 0.00015 -0.00124 -0.00108 2.01923 A10 1.96921 0.00022 0.00006 0.00129 0.00136 1.97056 A11 1.89608 -0.00035 -0.00012 -0.00185 -0.00197 1.89411 A12 1.92225 0.00004 0.00019 -0.00076 -0.00058 1.92167 A13 1.91491 0.00025 0.00004 0.00167 0.00171 1.91662 A14 1.91360 0.00008 0.00002 -0.00028 -0.00026 1.91333 A15 1.90074 0.00007 -0.00002 0.00062 0.00060 1.90133 A16 1.91601 -0.00008 -0.00010 0.00060 0.00050 1.91651 A17 1.96432 -0.00003 -0.00005 0.00027 0.00022 1.96455 A18 1.90267 -0.00007 0.00002 -0.00057 -0.00055 1.90213 A19 1.89759 -0.00004 -0.00009 0.00004 -0.00005 1.89754 A20 1.91118 0.00012 0.00002 0.00099 0.00100 1.91219 A21 1.89455 0.00005 0.00006 0.00002 0.00008 1.89462 A22 1.89220 -0.00003 0.00004 -0.00079 -0.00076 1.89145 A23 1.86949 0.00155 0.00003 0.00482 0.00484 1.87433 D1 1.88119 0.00016 0.00062 -0.00230 -0.00168 1.87952 D2 -2.24487 0.00001 0.00022 -0.00153 -0.00131 -2.24617 D3 -0.16188 -0.00015 0.00058 -0.00255 -0.00197 -0.16385 D4 1.53111 -0.00002 -0.00082 0.01438 0.01356 1.54467 D5 -0.78233 -0.00010 -0.00133 0.01585 0.01452 -0.76781 D6 -0.60329 0.00013 -0.00049 0.01298 0.01249 -0.59080 D7 -2.91673 0.00004 -0.00100 0.01445 0.01344 -2.90329 D8 -2.73590 0.00045 -0.00039 0.01717 0.01679 -2.71911 D9 1.23385 0.00036 -0.00090 0.01864 0.01774 1.25160 D10 1.09285 0.00015 0.00016 0.00162 0.00178 1.09463 D11 -3.09422 0.00005 0.00022 -0.00032 -0.00010 -3.09433 D12 -0.98325 0.00014 0.00024 0.00100 0.00124 -0.98201 D13 -3.00692 0.00005 0.00010 0.00245 0.00255 -3.00437 D14 -0.91081 -0.00005 0.00016 0.00050 0.00066 -0.91014 D15 1.20016 0.00004 0.00018 0.00183 0.00201 1.20217 D16 -0.91584 -0.00008 -0.00031 -0.00106 -0.00137 -0.91720 D17 1.18028 -0.00018 -0.00025 -0.00300 -0.00325 1.17702 D18 -2.99194 -0.00010 -0.00023 -0.00168 -0.00191 -2.99385 D19 2.68620 0.00016 0.00175 -0.00963 -0.00788 2.67832 D20 0.57454 -0.00006 0.00141 -0.01063 -0.00922 0.56532 D21 -1.55032 0.00016 0.00185 -0.00803 -0.00618 -1.55650 D22 1.13532 -0.00006 0.00032 -0.00188 -0.00156 1.13376 D23 -3.02385 0.00003 0.00033 -0.00085 -0.00052 -3.02437 D24 -0.96420 -0.00007 0.00034 -0.00211 -0.00177 -0.96596 D25 -1.18161 0.00001 -0.00027 0.00111 0.00084 -1.18076 D26 0.94241 0.00009 -0.00026 0.00214 0.00188 0.94429 D27 3.00206 0.00000 -0.00025 0.00089 0.00064 3.00270 Item Value Threshold Converged? Maximum Force 0.000737 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.027385 0.001800 NO RMS Displacement 0.007714 0.001200 NO Predicted change in Energy=-1.385161D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421763 0.007211 -0.001756 2 8 0 -0.366767 0.814198 1.167844 3 7 0 0.749015 -0.803567 -0.191057 4 1 0 0.688832 -1.695442 0.263592 5 6 0 -1.668360 -0.853300 0.064589 6 1 0 -2.532562 -0.205717 0.066871 7 1 0 -1.710853 -1.512859 -0.791706 8 1 0 -1.663734 -1.435800 0.976083 9 6 0 2.037430 -0.128358 0.039620 10 1 0 2.168221 0.176602 1.071470 11 1 0 2.840009 -0.794979 -0.245461 12 1 0 2.085669 0.751126 -0.587905 13 8 0 -0.483123 0.932109 -1.090157 14 1 0 -0.107695 0.492715 -1.863855 15 1 0 -0.236315 1.734974 0.903175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422046 0.000000 3 N 1.436634 2.389297 0.000000 4 H 2.050087 2.868841 1.002880 0.000000 5 C 1.516206 2.385763 2.431364 2.511008 0.000000 6 H 2.122620 2.634964 3.345549 3.554625 1.079914 7 H 2.143918 3.325897 2.629606 2.627828 1.081695 8 H 2.140313 2.604109 2.753778 2.471766 1.081735 9 C 2.463275 2.818059 1.472797 2.079575 3.776114 10 H 2.808652 2.615717 2.137487 2.519089 4.098031 11 H 3.367798 3.856201 2.091719 2.386950 4.519394 12 H 2.680335 3.016798 2.088349 2.943110 4.134327 13 O 1.429623 2.264069 2.310653 3.179645 2.434319 14 H 1.949812 3.059684 2.283101 3.154126 2.822468 15 H 1.959198 0.966900 2.934690 3.610086 3.074596 6 7 8 9 10 6 H 0.000000 7 H 1.766629 0.000000 8 H 1.759157 1.770095 0.000000 9 C 4.570727 4.081369 4.035466 0.000000 10 H 4.822110 4.623086 4.158463 1.083891 0.000000 11 H 5.413806 4.639406 4.710257 1.081568 1.769061 12 H 4.761547 4.425014 4.613754 1.081484 1.757958 13 O 2.614108 2.752138 3.357110 2.958745 3.503291 14 H 3.177340 2.782435 3.769042 2.934367 3.727714 15 H 3.120646 3.949089 3.478024 3.063927 2.870303 11 12 13 14 15 11 H 0.000000 12 H 1.754064 0.000000 13 O 3.839213 2.623681 0.000000 14 H 3.600877 2.550621 0.965723 0.000000 15 H 4.145334 2.929656 2.163072 3.035820 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414912 -0.009838 -0.002196 2 8 0 -0.360136 -0.845453 -1.151528 3 7 0 0.751342 0.813044 0.161006 4 1 0 0.683061 1.692856 -0.315479 5 6 0 -1.667504 0.840590 -0.083860 6 1 0 -2.527383 0.187526 -0.065696 7 1 0 -1.710292 1.521070 0.755889 8 1 0 -1.671102 1.400125 -1.009634 9 6 0 2.043100 0.140698 -0.059092 10 1 0 2.170988 -0.189117 -1.083634 11 1 0 2.842582 0.819466 0.205279 12 1 0 2.100180 -0.722480 0.589963 13 8 0 -0.464925 -0.907603 1.109261 14 1 0 -0.088736 -0.446552 1.869876 15 1 0 -0.222305 -1.758450 -0.864586 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9021184 2.8378137 2.7569678 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.2628392459 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.01D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000513 0.001788 0.000348 Ang= 0.22 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322801. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.222944137 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121643 0.000146639 -0.000874465 2 8 -0.000016367 0.000112903 -0.000136484 3 7 0.001290170 -0.001608342 0.002761258 4 1 0.000063444 -0.000156246 -0.000156561 5 6 0.000009571 -0.000009865 0.000232973 6 1 -0.000033311 -0.000024119 -0.000027320 7 1 -0.000075887 -0.000061955 -0.000033454 8 1 -0.000060998 -0.000025331 -0.000055660 9 6 0.000075194 -0.000153937 0.000152057 10 1 -0.000043360 -0.000035549 -0.000093879 11 1 0.000022332 0.000023675 -0.000044860 12 1 -0.000054216 -0.000013101 -0.000090009 13 8 -0.000018545 -0.000117595 0.000218393 14 1 -0.001261271 0.001836060 -0.001910226 15 1 -0.000018399 0.000086764 0.000058237 ------------------------------------------------------------------- Cartesian Forces: Max 0.002761258 RMS 0.000692808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002597519 RMS 0.000366330 Search for a local minimum. Step number 4 out of a maximum of 100 on scan point 2 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.20D-05 DEPred=-1.39D-05 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 4.04D-02 DXNew= 8.4398D-01 1.2126D-01 Trust test= 8.65D-01 RLast= 4.04D-02 DXMaxT set to 5.02D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00533 0.00641 0.00750 0.01385 0.01530 Eigenvalues --- 0.02398 0.05797 0.05984 0.06574 0.07154 Eigenvalues --- 0.07614 0.10295 0.10579 0.12580 0.15932 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16163 Eigenvalues --- 0.16440 0.18939 0.21164 0.23378 0.31189 Eigenvalues --- 0.35188 0.35525 0.35656 0.35791 0.35793 Eigenvalues --- 0.35816 0.36025 0.36149 0.42237 0.44921 Eigenvalues --- 0.47359 0.54037 0.546061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.96079116D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88475 0.13187 -0.01663 Iteration 1 RMS(Cart)= 0.00171330 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68728 0.00005 0.00000 0.00004 0.00003 2.68731 R2 2.71484 0.00049 0.00007 0.00044 0.00051 2.71535 R3 2.86521 0.00021 0.00022 0.00005 0.00027 2.86548 R4 2.70160 0.00001 0.00000 -0.00084 -0.00085 2.70075 R5 1.82718 0.00006 0.00004 0.00002 0.00006 1.82723 R6 1.89517 0.00006 -0.00004 0.00021 0.00017 1.89534 R7 2.78318 -0.00009 0.00001 -0.00024 -0.00022 2.78296 R8 4.31444 0.00260 0.00000 0.00000 0.00000 4.31444 R9 2.04074 0.00001 0.00006 -0.00010 -0.00004 2.04070 R10 2.04411 0.00007 -0.00001 0.00017 0.00016 2.04427 R11 2.04418 -0.00003 -0.00002 -0.00004 -0.00006 2.04413 R12 2.04826 -0.00010 0.00006 -0.00038 -0.00032 2.04793 R13 2.04387 0.00001 0.00000 0.00003 0.00003 2.04390 R14 2.04371 0.00004 -0.00005 0.00022 0.00017 2.04387 R15 1.82495 -0.00027 0.00004 -0.00064 -0.00060 1.82435 A1 1.97917 -0.00008 -0.00012 0.00029 0.00017 1.97934 A2 1.89429 0.00013 -0.00003 -0.00032 -0.00035 1.89394 A3 1.83454 -0.00029 -0.00052 -0.00039 -0.00091 1.83363 A4 1.93425 -0.00021 0.00016 -0.00027 -0.00011 1.93414 A5 1.87525 0.00056 0.00028 0.00089 0.00117 1.87642 A6 1.94464 -0.00012 0.00021 -0.00019 0.00002 1.94466 A7 1.89705 0.00015 0.00019 0.00035 0.00054 1.89759 A8 1.97496 0.00003 0.00012 0.00141 0.00153 1.97649 A9 2.01923 0.00019 0.00007 0.00117 0.00123 2.02046 A10 1.97056 -0.00009 -0.00018 0.00116 0.00097 1.97153 A11 1.89411 0.00002 0.00027 -0.00051 -0.00024 1.89387 A12 1.92167 0.00008 0.00000 0.00036 0.00036 1.92202 A13 1.91662 0.00009 -0.00021 0.00105 0.00084 1.91746 A14 1.91333 -0.00007 0.00002 -0.00058 -0.00055 1.91278 A15 1.90133 -0.00005 -0.00006 -0.00003 -0.00009 1.90125 A16 1.91651 -0.00008 -0.00002 -0.00030 -0.00032 1.91619 A17 1.96455 -0.00001 -0.00001 0.00006 0.00005 1.96460 A18 1.90213 0.00005 0.00005 0.00018 0.00023 1.90236 A19 1.89754 -0.00014 0.00004 -0.00091 -0.00087 1.89667 A20 1.91219 0.00003 -0.00012 0.00065 0.00053 1.91272 A21 1.89462 0.00007 -0.00003 0.00040 0.00037 1.89500 A22 1.89145 0.00000 0.00007 -0.00042 -0.00035 1.89110 A23 1.87433 0.00064 -0.00057 0.00015 -0.00042 1.87391 D1 1.87952 0.00024 -0.00003 0.00119 0.00116 1.88068 D2 -2.24617 0.00002 0.00007 0.00080 0.00087 -2.24530 D3 -0.16385 -0.00021 0.00002 0.00021 0.00023 -0.16362 D4 1.54467 0.00006 -0.00126 0.00661 0.00535 1.55002 D5 -0.76781 -0.00003 -0.00119 0.00220 0.00101 -0.76680 D6 -0.59080 0.00011 -0.00126 0.00702 0.00577 -0.58504 D7 -2.90329 0.00002 -0.00118 0.00262 0.00143 -2.90185 D8 -2.71911 0.00002 -0.00179 0.00685 0.00506 -2.71405 D9 1.25160 -0.00008 -0.00172 0.00245 0.00073 1.25232 D10 1.09463 -0.00005 -0.00026 0.00023 -0.00004 1.09460 D11 -3.09433 -0.00007 -0.00007 -0.00058 -0.00065 -3.09497 D12 -0.98201 -0.00006 -0.00023 -0.00005 -0.00028 -0.98229 D13 -3.00437 -0.00020 -0.00033 0.00019 -0.00014 -3.00452 D14 -0.91014 -0.00023 -0.00014 -0.00062 -0.00076 -0.91090 D15 1.20217 -0.00022 -0.00030 -0.00009 -0.00039 1.20178 D16 -0.91720 0.00029 0.00027 0.00099 0.00126 -0.91594 D17 1.17702 0.00027 0.00047 0.00019 0.00065 1.17768 D18 -2.99385 0.00028 0.00030 0.00072 0.00102 -2.99282 D19 2.67832 0.00012 0.00027 -0.00220 -0.00193 2.67638 D20 0.56532 0.00008 0.00055 -0.00278 -0.00223 0.56309 D21 -1.55650 0.00004 0.00003 -0.00290 -0.00287 -1.55937 D22 1.13376 0.00005 0.00006 0.00164 0.00171 1.13547 D23 -3.02437 0.00011 -0.00006 0.00264 0.00258 -3.02179 D24 -0.96596 0.00006 0.00008 0.00172 0.00180 -0.96417 D25 -1.18076 -0.00010 0.00000 -0.00287 -0.00287 -1.18363 D26 0.94429 -0.00004 -0.00012 -0.00188 -0.00200 0.94229 D27 3.00270 -0.00009 0.00002 -0.00280 -0.00278 2.99992 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.006197 0.001800 NO RMS Displacement 0.001713 0.001200 NO Predicted change in Energy=-2.408262D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421857 0.007707 -0.002226 2 8 0 -0.367577 0.815898 1.166598 3 7 0 0.749478 -0.802957 -0.190608 4 1 0 0.688950 -1.696801 0.260312 5 6 0 -1.668103 -0.853470 0.065280 6 1 0 -2.532475 -0.206147 0.066932 7 1 0 -1.711016 -1.513795 -0.790510 8 1 0 -1.663720 -1.435464 0.977063 9 6 0 2.038332 -0.129005 0.040539 10 1 0 2.169741 0.174365 1.072599 11 1 0 2.840513 -0.795266 -0.246560 12 1 0 2.086043 0.751268 -0.586072 13 8 0 -0.484548 0.932183 -1.090321 14 1 0 -0.107231 0.493620 -1.863176 15 1 0 -0.238526 1.736778 0.901497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422064 0.000000 3 N 1.436903 2.389668 0.000000 4 H 2.051382 2.872500 1.002970 0.000000 5 C 1.516349 2.385594 2.431611 2.510966 0.000000 6 H 2.122551 2.634506 3.345702 3.554859 1.079892 7 H 2.144363 3.326044 2.630438 2.626320 1.081779 8 H 2.141022 2.604714 2.754459 2.473274 1.081705 9 C 2.464356 2.819441 1.472680 2.080172 3.776655 10 H 2.810588 2.618852 2.137287 2.520677 4.098803 11 H 3.368609 3.858070 2.091798 2.387238 4.519763 12 H 2.680172 3.016004 2.087682 2.943004 4.134375 13 O 1.429174 2.262938 2.311497 3.180074 2.434086 14 H 1.948907 3.057969 2.283101 3.152944 2.823104 15 H 1.959595 0.966930 2.935831 3.613972 3.074466 6 7 8 9 10 6 H 0.000000 7 H 1.766336 0.000000 8 H 1.759061 1.769940 0.000000 9 C 4.571534 4.082389 4.035976 0.000000 10 H 4.823587 4.623996 4.158858 1.083720 0.000000 11 H 5.414271 4.639890 4.711180 1.081584 1.769266 12 H 4.761698 4.426055 4.613666 1.081571 1.758127 13 O 2.613242 2.752621 3.357124 2.961400 3.506817 14 H 3.177546 2.784324 3.769746 2.935172 3.728981 15 H 3.119882 3.949348 3.478507 3.066998 2.875788 11 12 13 14 15 11 H 0.000000 12 H 1.753927 0.000000 13 O 3.840839 2.625821 0.000000 14 H 3.600538 2.551044 0.965407 0.000000 15 H 4.148465 2.930480 2.162231 3.034155 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414859 -0.009694 -0.001871 2 8 0 -0.361160 -0.845782 -1.150931 3 7 0 0.752576 0.811994 0.161274 4 1 0 0.684806 1.694233 -0.310966 5 6 0 -1.666391 0.842453 -0.084492 6 1 0 -2.526977 0.190356 -0.066368 7 1 0 -1.709278 1.523165 0.755174 8 1 0 -1.669520 1.402088 -1.010172 9 6 0 2.044274 0.139985 -0.059418 10 1 0 2.172779 -0.187670 -1.084396 11 1 0 2.843852 0.817611 0.207647 12 1 0 2.099943 -0.724482 0.588189 13 8 0 -0.467244 -0.907744 1.108670 14 1 0 -0.088996 -0.448344 1.868861 15 1 0 -0.225550 -1.759182 -0.864115 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9022070 2.8370870 2.7549074 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.2398669519 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.01D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000114 0.000108 0.000453 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=4322801. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.222946924 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188925 -0.000068169 -0.000339044 2 8 0.000078448 0.000028345 0.000098590 3 7 0.001103654 -0.001621011 0.002594408 4 1 -0.000017029 0.000058201 -0.000144239 5 6 -0.000059507 -0.000052449 0.000077989 6 1 -0.000043022 0.000002692 -0.000007791 7 1 -0.000025663 -0.000026366 -0.000021720 8 1 0.000025963 0.000021114 -0.000020845 9 6 -0.000143057 -0.000051931 -0.000061469 10 1 0.000009487 0.000006410 0.000001171 11 1 0.000004425 0.000005134 0.000007851 12 1 0.000026020 0.000012448 -0.000001542 13 8 0.000040060 -0.000067967 0.000086541 14 1 -0.001166264 0.001757510 -0.002261547 15 1 -0.000022441 -0.000003963 -0.000008354 ------------------------------------------------------------------- Cartesian Forces: Max 0.002594408 RMS 0.000673246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002612387 RMS 0.000353513 Search for a local minimum. Step number 5 out of a maximum of 100 on scan point 2 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.79D-06 DEPred=-2.41D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-02 DXNew= 8.4398D-01 3.7848D-02 Trust test= 1.16D+00 RLast= 1.26D-02 DXMaxT set to 5.02D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00531 0.00541 0.00754 0.01340 0.01495 Eigenvalues --- 0.02065 0.05823 0.05999 0.06585 0.07187 Eigenvalues --- 0.07640 0.10245 0.10753 0.12642 0.15957 Eigenvalues --- 0.15992 0.16000 0.16000 0.16057 0.16212 Eigenvalues --- 0.16847 0.19227 0.21173 0.23676 0.30603 Eigenvalues --- 0.34199 0.35596 0.35671 0.35778 0.35795 Eigenvalues --- 0.35813 0.36141 0.36174 0.43649 0.46617 Eigenvalues --- 0.49154 0.54105 0.575161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.89274424D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24328 -0.21372 -0.03931 0.00975 Iteration 1 RMS(Cart)= 0.00135731 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68731 0.00009 0.00004 0.00018 0.00022 2.68753 R2 2.71535 0.00000 0.00008 -0.00069 -0.00061 2.71474 R3 2.86548 0.00012 0.00002 0.00041 0.00043 2.86591 R4 2.70075 0.00034 -0.00022 -0.00027 -0.00049 2.70026 R5 1.82723 0.00000 0.00000 -0.00001 -0.00001 1.82723 R6 1.89534 -0.00012 0.00005 -0.00030 -0.00024 1.89509 R7 2.78296 -0.00011 -0.00007 -0.00037 -0.00043 2.78253 R8 4.31444 0.00261 0.00000 0.00000 0.00000 4.31444 R9 2.04070 0.00004 -0.00003 0.00012 0.00009 2.04079 R10 2.04427 0.00003 0.00005 0.00010 0.00015 2.04442 R11 2.04413 -0.00003 -0.00001 -0.00009 -0.00010 2.04402 R12 2.04793 0.00000 -0.00009 0.00001 -0.00009 2.04785 R13 2.04390 0.00000 0.00001 -0.00001 0.00000 2.04390 R14 2.04387 0.00001 0.00005 0.00006 0.00011 2.04398 R15 1.82435 0.00008 -0.00016 0.00000 -0.00017 1.82419 A1 1.97934 -0.00017 0.00010 -0.00079 -0.00069 1.97865 A2 1.89394 0.00010 -0.00010 -0.00005 -0.00015 1.89379 A3 1.83363 -0.00010 -0.00004 0.00001 -0.00004 1.83359 A4 1.93414 -0.00008 -0.00011 0.00026 0.00015 1.93429 A5 1.87642 0.00037 0.00018 0.00019 0.00037 1.87679 A6 1.94466 -0.00013 -0.00002 0.00038 0.00036 1.94502 A7 1.89759 -0.00002 0.00008 -0.00015 -0.00007 1.89752 A8 1.97649 0.00001 0.00037 0.00062 0.00098 1.97747 A9 2.02046 -0.00001 0.00030 0.00021 0.00050 2.02096 A10 1.97153 0.00003 0.00029 0.00090 0.00118 1.97271 A11 1.89387 0.00004 -0.00014 0.00031 0.00017 1.89403 A12 1.92202 0.00004 0.00011 0.00022 0.00033 1.92236 A13 1.91746 -0.00005 0.00026 -0.00040 -0.00014 1.91732 A14 1.91278 -0.00003 -0.00014 -0.00016 -0.00030 1.91248 A15 1.90125 0.00001 -0.00001 0.00005 0.00005 1.90129 A16 1.91619 0.00000 -0.00009 -0.00002 -0.00011 1.91608 A17 1.96460 0.00001 0.00001 0.00006 0.00007 1.96467 A18 1.90236 0.00000 0.00005 -0.00001 0.00004 1.90240 A19 1.89667 0.00004 -0.00023 0.00032 0.00009 1.89676 A20 1.91272 -0.00001 0.00016 -0.00013 0.00004 1.91275 A21 1.89500 -0.00002 0.00011 -0.00011 -0.00001 1.89499 A22 1.89110 -0.00002 -0.00010 -0.00014 -0.00024 1.89086 A23 1.87391 0.00081 0.00005 0.00012 0.00017 1.87408 D1 1.88068 0.00016 0.00037 0.00098 0.00135 1.88202 D2 -2.24530 0.00002 0.00022 0.00074 0.00096 -2.24434 D3 -0.16362 -0.00014 0.00012 0.00116 0.00128 -0.16234 D4 1.55002 0.00001 0.00153 0.00308 0.00460 1.55462 D5 -0.76680 -0.00003 0.00039 0.00086 0.00125 -0.76555 D6 -0.58504 0.00006 0.00167 0.00352 0.00519 -0.57985 D7 -2.90185 0.00002 0.00053 0.00130 0.00183 -2.90002 D8 -2.71405 0.00004 0.00165 0.00276 0.00441 -2.70964 D9 1.25232 -0.00001 0.00051 0.00054 0.00105 1.25338 D10 1.09460 0.00002 0.00008 0.00013 0.00021 1.09481 D11 -3.09497 0.00003 -0.00011 0.00025 0.00014 -3.09483 D12 -0.98229 0.00002 0.00002 0.00011 0.00013 -0.98215 D13 -3.00452 -0.00018 0.00006 -0.00073 -0.00067 -3.00519 D14 -0.91090 -0.00017 -0.00013 -0.00061 -0.00074 -0.91164 D15 1.20178 -0.00018 0.00000 -0.00075 -0.00074 1.20104 D16 -0.91594 0.00015 0.00020 -0.00006 0.00014 -0.91580 D17 1.17768 0.00016 0.00001 0.00006 0.00007 1.17775 D18 -2.99282 0.00015 0.00014 -0.00008 0.00006 -2.99276 D19 2.67638 0.00007 -0.00033 -0.00084 -0.00117 2.67521 D20 0.56309 0.00013 -0.00051 -0.00002 -0.00053 0.56255 D21 -1.55937 0.00007 -0.00048 -0.00070 -0.00119 -1.56055 D22 1.13547 0.00002 0.00044 0.00047 0.00091 1.13638 D23 -3.02179 0.00001 0.00068 0.00035 0.00103 -3.02076 D24 -0.96417 0.00001 0.00046 0.00036 0.00082 -0.96335 D25 -1.18363 -0.00002 -0.00073 -0.00161 -0.00234 -1.18598 D26 0.94229 -0.00002 -0.00049 -0.00174 -0.00223 0.94007 D27 2.99992 -0.00002 -0.00071 -0.00173 -0.00244 2.99748 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.006605 0.001800 NO RMS Displacement 0.001358 0.001200 NO Predicted change in Energy=-6.735383D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421759 0.007932 -0.002918 2 8 0 -0.366863 0.816533 1.165736 3 7 0 0.749549 -0.802330 -0.190725 4 1 0 0.688457 -1.697686 0.256817 5 6 0 -1.667993 -0.853557 0.065896 6 1 0 -2.532624 -0.206500 0.067795 7 1 0 -1.711715 -1.514484 -0.789489 8 1 0 -1.662726 -1.435032 0.977941 9 6 0 2.038308 -0.129056 0.041473 10 1 0 2.169647 0.173021 1.073874 11 1 0 2.840420 -0.795069 -0.246397 12 1 0 2.086465 0.751994 -0.584108 13 8 0 -0.484954 0.931959 -1.091025 14 1 0 -0.107124 0.493732 -1.863711 15 1 0 -0.239081 1.737457 0.900186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422181 0.000000 3 N 1.436579 2.388949 0.000000 4 H 2.051628 2.874218 1.002840 0.000000 5 C 1.516575 2.385747 2.431664 2.510351 0.000000 6 H 2.122906 2.634879 3.345819 3.554536 1.079941 7 H 2.144861 3.326435 2.631255 2.624718 1.081859 8 H 2.141081 2.604625 2.754117 2.473270 1.081650 9 C 2.464278 2.818325 1.472452 2.080642 3.776529 10 H 2.811072 2.618479 2.137101 2.522113 4.098459 11 H 3.368368 3.857206 2.091624 2.387234 4.519595 12 H 2.680037 3.014122 2.087587 2.943215 4.134762 13 O 1.428914 2.262794 2.311341 3.179403 2.434362 14 H 1.948729 3.057647 2.283101 3.151492 2.823984 15 H 1.959650 0.966926 2.935643 3.615862 3.074278 6 7 8 9 10 6 H 0.000000 7 H 1.766253 0.000000 8 H 1.759085 1.769893 0.000000 9 C 4.571664 4.083207 4.034873 0.000000 10 H 4.823649 4.624367 4.157177 1.083675 0.000000 11 H 5.414308 4.640521 4.710295 1.081584 1.769251 12 H 4.762318 4.427784 4.612972 1.081628 1.758133 13 O 2.613792 2.753353 3.357144 2.962289 3.508515 14 H 3.178693 2.785964 3.770280 2.936064 3.730408 15 H 3.119645 3.949529 3.478146 3.067207 2.877429 11 12 13 14 15 11 H 0.000000 12 H 1.753824 0.000000 13 O 3.841110 2.627079 0.000000 14 H 3.600656 2.552629 0.965319 0.000000 15 H 4.148694 2.929578 2.161990 3.033709 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414827 -0.009789 -0.001514 2 8 0 -0.359962 -0.844795 -1.151451 3 7 0 0.752457 0.811348 0.162623 4 1 0 0.684272 1.695777 -0.305166 5 6 0 -1.666374 0.842665 -0.084890 6 1 0 -2.527187 0.190747 -0.068226 7 1 0 -1.710479 1.522879 0.755219 8 1 0 -1.668257 1.402971 -1.010103 9 6 0 2.044190 0.140361 -0.059447 10 1 0 2.173077 -0.184681 -1.085161 11 1 0 2.843545 0.817462 0.209610 12 1 0 2.100085 -0.725734 0.586056 13 8 0 -0.468135 -0.908825 1.107849 14 1 0 -0.089730 -0.450718 1.868630 15 1 0 -0.225683 -1.758596 -0.865298 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9023030 2.8372876 2.7549773 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.2480986571 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.01D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000494 0.000210 -0.000028 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=4322801. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.222947758 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136712 -0.000170969 -0.000057747 2 8 0.000013676 0.000051279 0.000092304 3 7 0.001103101 -0.001710424 0.002353237 4 1 0.000007901 0.000049603 -0.000051999 5 6 -0.000043437 0.000000352 -0.000023179 6 1 -0.000000318 0.000002411 0.000002667 7 1 0.000012033 0.000011711 -0.000000813 8 1 0.000028775 0.000016453 0.000015193 9 6 -0.000099050 -0.000041557 -0.000080687 10 1 0.000014808 0.000014932 0.000023287 11 1 0.000011426 -0.000004649 0.000016851 12 1 0.000012609 -0.000003772 0.000020327 13 8 -0.000038882 0.000069107 0.000020077 14 1 -0.001129077 0.001717088 -0.002320108 15 1 -0.000030276 -0.000001566 -0.000009409 ------------------------------------------------------------------- Cartesian Forces: Max 0.002353237 RMS 0.000656351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002641138 RMS 0.000355260 Search for a local minimum. Step number 6 out of a maximum of 100 on scan point 2 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.33D-07 DEPred=-6.74D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.03D-02 DXMaxT set to 5.02D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00437 0.00534 0.00760 0.01189 0.01557 Eigenvalues --- 0.02045 0.05828 0.06008 0.06655 0.07189 Eigenvalues --- 0.07702 0.10178 0.11012 0.12715 0.15930 Eigenvalues --- 0.15997 0.16000 0.16018 0.16183 0.16220 Eigenvalues --- 0.17251 0.19427 0.21133 0.23558 0.30790 Eigenvalues --- 0.33626 0.35584 0.35728 0.35795 0.35811 Eigenvalues --- 0.36027 0.36166 0.36433 0.43752 0.46970 Eigenvalues --- 0.48556 0.54158 0.599861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.58501807D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26168 -0.23049 -0.02718 -0.01004 0.00603 Iteration 1 RMS(Cart)= 0.00084997 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68753 0.00010 0.00009 0.00021 0.00030 2.68783 R2 2.71474 0.00011 -0.00018 -0.00026 -0.00044 2.71431 R3 2.86591 -0.00002 0.00012 -0.00010 0.00003 2.86594 R4 2.70026 0.00047 -0.00017 0.00011 -0.00007 2.70019 R5 1.82723 0.00000 0.00000 0.00000 0.00000 1.82722 R6 1.89509 -0.00007 -0.00006 -0.00015 -0.00020 1.89489 R7 2.78253 -0.00007 -0.00013 -0.00023 -0.00035 2.78218 R8 4.31444 0.00264 0.00000 0.00000 0.00000 4.31444 R9 2.04079 0.00000 0.00002 0.00000 0.00002 2.04081 R10 2.04442 -0.00001 0.00005 -0.00003 0.00002 2.04444 R11 2.04402 0.00000 -0.00003 0.00002 -0.00001 2.04401 R12 2.04785 0.00003 -0.00004 0.00007 0.00004 2.04789 R13 2.04390 0.00001 0.00000 0.00003 0.00003 2.04392 R14 2.04398 -0.00001 0.00003 -0.00003 0.00000 2.04398 R15 1.82419 0.00016 -0.00007 0.00012 0.00005 1.82424 A1 1.97865 -0.00009 -0.00014 0.00021 0.00006 1.97871 A2 1.89379 0.00008 -0.00007 -0.00017 -0.00024 1.89355 A3 1.83359 -0.00010 0.00003 -0.00015 -0.00012 1.83347 A4 1.93429 -0.00010 -0.00001 0.00002 0.00001 1.93431 A5 1.87679 0.00035 0.00009 0.00020 0.00029 1.87708 A6 1.94502 -0.00014 0.00011 -0.00012 -0.00001 1.94501 A7 1.89752 -0.00002 -0.00001 -0.00009 -0.00010 1.89742 A8 1.97747 0.00000 0.00033 0.00015 0.00048 1.97795 A9 2.02096 0.00001 0.00019 0.00017 0.00035 2.02131 A10 1.97271 -0.00001 0.00035 0.00009 0.00044 1.97315 A11 1.89403 0.00001 0.00001 0.00007 0.00008 1.89411 A12 1.92236 -0.00001 0.00012 -0.00011 0.00001 1.92237 A13 1.91732 -0.00005 0.00000 -0.00033 -0.00033 1.91699 A14 1.91248 0.00001 -0.00010 0.00010 0.00000 1.91248 A15 1.90129 0.00002 0.00001 0.00009 0.00010 1.90139 A16 1.91608 0.00003 -0.00005 0.00019 0.00014 1.91622 A17 1.96467 0.00001 0.00001 0.00005 0.00006 1.96473 A18 1.90240 0.00001 0.00002 0.00006 0.00008 1.90248 A19 1.89676 0.00002 -0.00002 0.00015 0.00013 1.89689 A20 1.91275 -0.00002 0.00003 -0.00014 -0.00011 1.91264 A21 1.89499 -0.00002 0.00002 -0.00014 -0.00012 1.89488 A22 1.89086 0.00000 -0.00007 0.00002 -0.00005 1.89081 A23 1.87408 0.00075 0.00005 -0.00010 -0.00004 1.87404 D1 1.88202 0.00017 0.00046 0.00149 0.00196 1.88398 D2 -2.24434 0.00003 0.00030 0.00154 0.00184 -2.24249 D3 -0.16234 -0.00015 0.00041 0.00124 0.00165 -0.16069 D4 1.55462 -0.00002 0.00132 0.00091 0.00223 1.55685 D5 -0.76555 -0.00003 0.00024 0.00045 0.00069 -0.76486 D6 -0.57985 0.00002 0.00152 0.00097 0.00249 -0.57737 D7 -2.90002 0.00001 0.00044 0.00050 0.00094 -2.89908 D8 -2.70964 0.00003 0.00133 0.00097 0.00230 -2.70734 D9 1.25338 0.00002 0.00025 0.00051 0.00076 1.25414 D10 1.09481 -0.00001 0.00008 -0.00020 -0.00011 1.09469 D11 -3.09483 0.00000 0.00005 -0.00010 -0.00006 -3.09489 D12 -0.98215 -0.00001 0.00006 -0.00015 -0.00008 -0.98224 D13 -3.00519 -0.00014 -0.00016 -0.00004 -0.00019 -3.00538 D14 -0.91164 -0.00013 -0.00019 0.00006 -0.00013 -0.91177 D15 1.20104 -0.00014 -0.00017 0.00001 -0.00016 1.20088 D16 -0.91580 0.00014 0.00003 0.00015 0.00018 -0.91562 D17 1.17775 0.00015 -0.00001 0.00025 0.00024 1.17799 D18 -2.99276 0.00014 0.00001 0.00020 0.00021 -2.99255 D19 2.67521 0.00010 -0.00017 -0.00021 -0.00037 2.67484 D20 0.56255 0.00008 -0.00006 -0.00047 -0.00053 0.56202 D21 -1.56055 0.00007 -0.00018 -0.00056 -0.00074 -1.56129 D22 1.13638 0.00000 0.00033 -0.00035 -0.00002 1.13636 D23 -3.02076 -0.00001 0.00039 -0.00045 -0.00006 -3.02082 D24 -0.96335 0.00001 0.00031 -0.00031 0.00000 -0.96335 D25 -1.18598 -0.00001 -0.00074 -0.00084 -0.00158 -1.18755 D26 0.94007 -0.00002 -0.00067 -0.00095 -0.00162 0.93845 D27 2.99748 0.00000 -0.00076 -0.00080 -0.00156 2.99592 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003725 0.001800 NO RMS Displacement 0.000850 0.001200 YES Predicted change in Energy=-1.879753D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421578 0.008072 -0.003175 2 8 0 -0.366728 0.816977 1.165463 3 7 0 0.749589 -0.802000 -0.190922 4 1 0 0.688224 -1.698103 0.254846 5 6 0 -1.667726 -0.853520 0.066234 6 1 0 -2.532469 -0.206599 0.068293 7 1 0 -1.711659 -1.514680 -0.788974 8 1 0 -1.661806 -1.434636 0.978496 9 6 0 2.038371 -0.129361 0.041805 10 1 0 2.169651 0.172283 1.074361 11 1 0 2.840381 -0.795505 -0.246097 12 1 0 2.087103 0.751964 -0.583342 13 8 0 -0.485334 0.932004 -1.091281 14 1 0 -0.107180 0.493953 -1.863943 15 1 0 -0.240834 1.738064 0.899582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422339 0.000000 3 N 1.436349 2.388938 0.000000 4 H 2.051650 2.875373 1.002734 0.000000 5 C 1.516589 2.385678 2.431500 2.509860 0.000000 6 H 2.122982 2.634753 3.345684 3.554188 1.079950 7 H 2.144892 3.326453 2.631221 2.623480 1.081870 8 H 2.140852 2.604216 2.753651 2.473000 1.081644 9 C 2.464196 2.818273 1.472265 2.080681 3.776262 10 H 2.811142 2.618615 2.136994 2.522810 4.098054 11 H 3.368253 3.857220 2.091530 2.386924 4.519286 12 H 2.680197 3.013940 2.087521 2.943170 4.135005 13 O 1.428878 2.262784 2.311374 3.179113 2.434335 14 H 1.948689 3.057615 2.283101 3.150722 2.824282 15 H 1.959722 0.966925 2.936335 3.617468 3.073564 6 7 8 9 10 6 H 0.000000 7 H 1.766270 0.000000 8 H 1.759147 1.769984 0.000000 9 C 4.571569 4.083140 4.033912 0.000000 10 H 4.823449 4.624114 4.155892 1.083695 0.000000 11 H 5.414164 4.640366 4.709332 1.081599 1.769210 12 H 4.762764 4.428381 4.612470 1.081628 1.758075 13 O 2.613770 2.753457 3.356940 2.963017 3.509434 14 H 3.179046 2.786488 3.770382 2.936629 3.731094 15 H 3.118388 3.949037 3.477271 3.068849 2.879697 11 12 13 14 15 11 H 0.000000 12 H 1.753803 0.000000 13 O 3.841745 2.628279 0.000000 14 H 3.601145 2.553701 0.965348 0.000000 15 H 4.150354 2.930999 2.161724 3.033603 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414670 -0.009697 -0.001358 2 8 0 -0.359993 -0.844848 -1.151393 3 7 0 0.752717 0.810854 0.162971 4 1 0 0.684590 1.696161 -0.302931 5 6 0 -1.665855 0.843254 -0.085329 6 1 0 -2.526990 0.191738 -0.069017 7 1 0 -1.710046 1.523581 0.754698 8 1 0 -1.666813 1.403343 -1.010668 9 6 0 2.044278 0.140117 -0.059613 10 1 0 2.173106 -0.184380 -1.085527 11 1 0 2.843716 0.817056 0.209660 12 1 0 2.100408 -0.726377 0.585335 13 8 0 -0.468938 -0.908795 1.107861 14 1 0 -0.090141 -0.451098 1.868731 15 1 0 -0.227919 -1.758901 -0.865024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9019717 2.8373437 2.7549284 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.2494029873 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.01D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000021 0.000062 0.000156 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4322801. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.222947977 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011106 -0.000114785 0.000049223 2 8 0.000053208 0.000009131 0.000040847 3 7 0.001117232 -0.001706738 0.002275124 4 1 0.000001585 0.000003674 0.000003398 5 6 -0.000021993 -0.000002511 -0.000037245 6 1 0.000010339 -0.000003195 0.000004581 7 1 0.000002612 0.000005472 0.000007712 8 1 0.000000527 0.000000999 0.000009005 9 6 -0.000017317 -0.000003285 -0.000038882 10 1 0.000004728 0.000009686 0.000014161 11 1 0.000002809 -0.000004166 0.000009503 12 1 0.000006205 0.000000137 0.000010676 13 8 -0.000010194 0.000068971 -0.000039147 14 1 -0.001139602 0.001738646 -0.002298447 15 1 -0.000021245 -0.000002037 -0.000010508 ------------------------------------------------------------------- Cartesian Forces: Max 0.002298447 RMS 0.000649336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002652553 RMS 0.000356064 Search for a local minimum. Step number 7 out of a maximum of 100 on scan point 2 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.19D-07 DEPred=-1.88D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 6.20D-03 DXMaxT set to 5.02D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00373 0.00534 0.00748 0.01030 0.01617 Eigenvalues --- 0.02148 0.05834 0.05986 0.06804 0.07183 Eigenvalues --- 0.07654 0.10127 0.11900 0.12792 0.15902 Eigenvalues --- 0.15999 0.16000 0.16046 0.16260 0.16473 Eigenvalues --- 0.17141 0.19847 0.21070 0.23625 0.30978 Eigenvalues --- 0.34865 0.35566 0.35712 0.35798 0.35807 Eigenvalues --- 0.35960 0.36197 0.36369 0.44034 0.45414 Eigenvalues --- 0.48234 0.54126 0.561391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.96171605D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23081 -0.13575 -0.18057 0.07203 0.01348 Iteration 1 RMS(Cart)= 0.00034956 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68783 0.00003 0.00010 0.00006 0.00016 2.68799 R2 2.71431 0.00016 -0.00020 -0.00008 -0.00029 2.71402 R3 2.86594 0.00001 0.00005 0.00000 0.00005 2.86599 R4 2.70019 0.00050 0.00000 0.00018 0.00018 2.70037 R5 1.82722 0.00000 0.00000 0.00000 0.00000 1.82722 R6 1.89489 0.00000 -0.00009 0.00004 -0.00005 1.89484 R7 2.78218 0.00000 -0.00010 -0.00001 -0.00011 2.78206 R8 4.31444 0.00265 0.00000 0.00000 0.00000 4.31444 R9 2.04081 -0.00001 0.00002 -0.00005 -0.00003 2.04078 R10 2.04444 -0.00001 0.00001 -0.00002 -0.00002 2.04442 R11 2.04401 0.00001 -0.00001 0.00003 0.00002 2.04403 R12 2.04789 0.00002 0.00003 0.00001 0.00005 2.04793 R13 2.04392 0.00000 0.00000 0.00001 0.00002 2.04394 R14 2.04398 -0.00001 -0.00001 0.00000 -0.00001 2.04397 R15 1.82424 0.00012 0.00005 0.00002 0.00007 1.82431 A1 1.97871 -0.00013 -0.00007 -0.00012 -0.00019 1.97852 A2 1.89355 0.00011 -0.00005 0.00013 0.00008 1.89363 A3 1.83347 -0.00009 0.00000 -0.00008 -0.00008 1.83339 A4 1.93431 -0.00008 0.00003 0.00008 0.00012 1.93442 A5 1.87708 0.00034 0.00003 0.00002 0.00005 1.87713 A6 1.94501 -0.00015 0.00006 -0.00005 0.00001 1.94502 A7 1.89742 -0.00002 -0.00005 -0.00008 -0.00013 1.89729 A8 1.97795 0.00000 0.00010 0.00004 0.00014 1.97809 A9 2.02131 0.00000 0.00004 0.00010 0.00013 2.02145 A10 1.97315 0.00000 0.00011 0.00002 0.00013 1.97329 A11 1.89411 0.00000 0.00008 -0.00011 -0.00003 1.89408 A12 1.92237 0.00000 0.00001 0.00003 0.00004 1.92242 A13 1.91699 0.00000 -0.00018 0.00010 -0.00008 1.91691 A14 1.91248 0.00000 0.00002 0.00000 0.00002 1.91250 A15 1.90139 0.00000 0.00003 -0.00004 -0.00001 1.90138 A16 1.91622 0.00000 0.00004 0.00001 0.00005 1.91627 A17 1.96473 0.00000 0.00001 -0.00001 0.00001 1.96474 A18 1.90248 0.00000 0.00001 0.00003 0.00004 1.90252 A19 1.89689 0.00001 0.00011 -0.00001 0.00011 1.89700 A20 1.91264 -0.00001 -0.00008 0.00001 -0.00007 1.91257 A21 1.89488 -0.00001 -0.00006 -0.00004 -0.00010 1.89478 A22 1.89081 0.00000 0.00001 0.00001 0.00002 1.89083 A23 1.87404 0.00075 -0.00002 0.00002 0.00000 1.87404 D1 1.88398 0.00014 0.00050 0.00099 0.00150 1.88548 D2 -2.24249 0.00003 0.00046 0.00112 0.00157 -2.24092 D3 -0.16069 -0.00014 0.00051 0.00107 0.00158 -0.15911 D4 1.55685 -0.00002 0.00031 0.00034 0.00065 1.55750 D5 -0.76486 -0.00001 0.00000 0.00016 0.00016 -0.76470 D6 -0.57737 0.00000 0.00041 0.00019 0.00059 -0.57677 D7 -2.89908 0.00000 0.00009 0.00002 0.00010 -2.89898 D8 -2.70734 0.00001 0.00029 0.00019 0.00048 -2.70686 D9 1.25414 0.00001 -0.00003 0.00002 -0.00001 1.25413 D10 1.09469 0.00000 -0.00003 0.00007 0.00005 1.09474 D11 -3.09489 0.00001 0.00006 0.00003 0.00009 -3.09480 D12 -0.98224 0.00001 0.00000 0.00013 0.00013 -0.98211 D13 -3.00538 -0.00014 -0.00013 0.00007 -0.00006 -3.00543 D14 -0.91177 -0.00014 -0.00004 0.00003 -0.00002 -0.91179 D15 1.20088 -0.00014 -0.00010 0.00012 0.00002 1.20090 D16 -0.91562 0.00013 -0.00003 0.00012 0.00009 -0.91553 D17 1.17799 0.00013 0.00005 0.00008 0.00013 1.17812 D18 -2.99255 0.00013 -0.00001 0.00018 0.00017 -2.99238 D19 2.67484 0.00007 0.00007 -0.00055 -0.00048 2.67436 D20 0.56202 0.00010 0.00014 -0.00039 -0.00025 0.56178 D21 -1.56129 0.00007 0.00005 -0.00047 -0.00043 -1.56172 D22 1.13636 0.00000 -0.00004 -0.00037 -0.00041 1.13595 D23 -3.02082 -0.00001 -0.00013 -0.00034 -0.00047 -3.02129 D24 -0.96335 0.00000 -0.00005 -0.00031 -0.00037 -0.96372 D25 -1.18755 0.00000 -0.00035 -0.00055 -0.00090 -1.18845 D26 0.93845 -0.00001 -0.00044 -0.00052 -0.00096 0.93749 D27 2.99592 0.00000 -0.00036 -0.00049 -0.00086 2.99506 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001918 0.001800 NO RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-6.168364D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421492 0.008001 -0.003182 2 8 0 -0.366357 0.816927 1.165531 3 7 0 0.749591 -0.801918 -0.190955 4 1 0 0.688210 -1.698238 0.254316 5 6 0 -1.667705 -0.853535 0.066322 6 1 0 -2.532382 -0.206551 0.068471 7 1 0 -1.711776 -1.514714 -0.788853 8 1 0 -1.661697 -1.434577 0.978640 9 6 0 2.038382 -0.129432 0.041780 10 1 0 2.169552 0.172495 1.074294 11 1 0 2.840376 -0.795774 -0.245739 12 1 0 2.087431 0.751753 -0.583532 13 8 0 -0.485334 0.932105 -1.091262 14 1 0 -0.106944 0.494224 -1.863950 15 1 0 -0.241849 1.738149 0.899466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422424 0.000000 3 N 1.436197 2.388735 0.000000 4 H 2.051584 2.875497 1.002708 0.000000 5 C 1.516615 2.385835 2.431496 2.509822 0.000000 6 H 2.122975 2.634902 3.345610 3.554136 1.079934 7 H 2.144941 3.326608 2.631328 2.623322 1.081862 8 H 2.140821 2.604247 2.753637 2.473101 1.081652 9 C 2.464121 2.818010 1.472205 2.080694 3.776243 10 H 2.810964 2.618101 2.136966 2.523168 4.097961 11 H 3.368185 3.856893 2.091512 2.386695 4.519239 12 H 2.680423 3.014058 2.087541 2.943173 4.135252 13 O 1.428973 2.262860 2.311370 3.179071 2.434442 14 H 1.948797 3.057644 2.283101 3.150589 2.824602 15 H 1.959708 0.966924 2.936650 3.618009 3.073112 6 7 8 9 10 6 H 0.000000 7 H 1.766265 0.000000 8 H 1.759133 1.770018 0.000000 9 C 4.571492 4.083215 4.033819 0.000000 10 H 4.823229 4.624142 4.155755 1.083720 0.000000 11 H 5.414096 4.640467 4.709123 1.081607 1.769190 12 H 4.762995 4.428657 4.612633 1.081623 1.758030 13 O 2.613794 2.753640 3.357009 2.963071 3.509282 14 H 3.179321 2.786961 3.770656 2.936525 3.730847 15 H 3.117523 3.948699 3.476841 3.069681 2.880398 11 12 13 14 15 11 H 0.000000 12 H 1.753816 0.000000 13 O 3.841982 2.628581 0.000000 14 H 3.601305 2.553639 0.965384 0.000000 15 H 4.151189 2.932201 2.161478 3.033482 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414647 -0.009619 -0.001339 2 8 0 -0.359703 -0.844491 -1.151669 3 7 0 0.752665 0.810724 0.163227 4 1 0 0.684529 1.696382 -0.301951 5 6 0 -1.665891 0.843307 -0.085171 6 1 0 -2.526965 0.191731 -0.069113 7 1 0 -1.710206 1.523433 0.755001 8 1 0 -1.666760 1.403565 -1.010418 9 6 0 2.044226 0.140184 -0.059552 10 1 0 2.172935 -0.184327 -1.085503 11 1 0 2.843655 0.817233 0.209505 12 1 0 2.100668 -0.726334 0.585328 13 8 0 -0.469004 -0.909180 1.107624 14 1 0 -0.089959 -0.451854 1.868639 15 1 0 -0.229021 -1.758758 -0.865347 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9018114 2.8373802 2.7549727 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.2489342091 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.01D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000144 0.000017 -0.000006 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4322801. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.222948065 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004905 -0.000034081 0.000053124 2 8 0.000029478 -0.000001838 0.000003342 3 7 0.001142644 -0.001759281 0.002239831 4 1 0.000003160 -0.000006655 0.000014705 5 6 0.000004503 0.000012286 -0.000023398 6 1 -0.000001893 0.000000791 0.000001418 7 1 0.000002391 0.000002474 0.000003526 8 1 -0.000001931 -0.000000818 0.000000782 9 6 0.000019623 0.000014721 0.000002635 10 1 -0.000003876 0.000000100 -0.000001390 11 1 -0.000005801 -0.000003343 0.000001089 12 1 0.000000676 -0.000000399 0.000001838 13 8 -0.000011379 0.000022737 -0.000028600 14 1 -0.001154779 0.001751929 -0.002265573 15 1 -0.000017911 0.000001377 -0.000003328 ------------------------------------------------------------------- Cartesian Forces: Max 0.002265573 RMS 0.000649128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002649808 RMS 0.000355348 Search for a local minimum. Step number 8 out of a maximum of 100 on scan point 2 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -8.85D-08 DEPred=-6.17D-08 R= 1.43D+00 Trust test= 1.43D+00 RLast= 3.49D-03 DXMaxT set to 5.02D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00305 0.00534 0.00657 0.00866 0.01510 Eigenvalues --- 0.02189 0.05858 0.06001 0.06901 0.07201 Eigenvalues --- 0.07651 0.10440 0.12058 0.12930 0.15990 Eigenvalues --- 0.15998 0.16038 0.16188 0.16309 0.16388 Eigenvalues --- 0.17705 0.19047 0.21063 0.23908 0.32171 Eigenvalues --- 0.34470 0.35608 0.35765 0.35801 0.35818 Eigenvalues --- 0.36130 0.36378 0.36468 0.44121 0.44655 Eigenvalues --- 0.48853 0.54166 0.578561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.70331946D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.75560 -0.69343 -0.19032 0.14001 -0.01187 Iteration 1 RMS(Cart)= 0.00041907 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68799 0.00000 0.00011 -0.00001 0.00010 2.68809 R2 2.71402 0.00023 -0.00016 -0.00001 -0.00017 2.71385 R3 2.86599 -0.00001 -0.00001 -0.00001 -0.00002 2.86597 R4 2.70037 0.00045 0.00018 0.00000 0.00019 2.70056 R5 1.82722 0.00000 0.00000 0.00000 0.00000 1.82722 R6 1.89484 0.00001 -0.00002 0.00001 0.00000 1.89484 R7 2.78206 0.00002 -0.00006 0.00003 -0.00002 2.78204 R8 4.31444 0.00265 0.00000 0.00000 0.00000 4.31444 R9 2.04078 0.00000 -0.00003 0.00004 0.00001 2.04079 R10 2.04442 0.00000 -0.00003 0.00001 -0.00002 2.04440 R11 2.04403 0.00000 0.00002 -0.00002 0.00001 2.04403 R12 2.04793 0.00000 0.00005 -0.00004 0.00001 2.04794 R13 2.04394 0.00000 0.00001 -0.00002 0.00000 2.04394 R14 2.04397 0.00000 -0.00002 0.00001 -0.00001 2.04396 R15 1.82431 0.00008 0.00007 -0.00003 0.00004 1.82435 A1 1.97852 -0.00012 -0.00005 -0.00006 -0.00011 1.97842 A2 1.89363 0.00011 0.00006 0.00008 0.00014 1.89377 A3 1.83339 -0.00009 -0.00007 0.00002 -0.00005 1.83334 A4 1.93442 -0.00009 0.00007 0.00004 0.00011 1.93453 A5 1.87713 0.00035 0.00002 0.00005 0.00007 1.87720 A6 1.94502 -0.00016 -0.00004 -0.00013 -0.00017 1.94484 A7 1.89729 -0.00001 -0.00009 -0.00001 -0.00010 1.89718 A8 1.97809 0.00000 0.00003 0.00002 0.00005 1.97814 A9 2.02145 -0.00001 0.00007 -0.00005 0.00002 2.02147 A10 1.97329 0.00000 -0.00001 0.00002 0.00000 1.97329 A11 1.89408 0.00000 -0.00004 0.00006 0.00002 1.89411 A12 1.92242 0.00000 0.00000 0.00001 0.00000 1.92242 A13 1.91691 0.00000 -0.00006 0.00001 -0.00005 1.91686 A14 1.91250 0.00000 0.00005 -0.00003 0.00002 1.91252 A15 1.90138 0.00000 -0.00001 0.00000 -0.00001 1.90136 A16 1.91627 0.00000 0.00006 -0.00004 0.00002 1.91629 A17 1.96474 0.00000 0.00000 -0.00004 -0.00004 1.96471 A18 1.90252 -0.00001 0.00003 -0.00009 -0.00006 1.90246 A19 1.89700 0.00000 0.00007 0.00004 0.00010 1.89710 A20 1.91257 0.00000 -0.00006 0.00005 -0.00001 1.91256 A21 1.89478 0.00000 -0.00007 0.00003 -0.00004 1.89474 A22 1.89083 0.00000 0.00004 0.00001 0.00004 1.89087 A23 1.87404 0.00074 -0.00003 -0.00001 -0.00004 1.87400 D1 1.88548 0.00015 0.00109 0.00091 0.00201 1.88748 D2 -2.24092 0.00003 0.00119 0.00098 0.00217 -2.23875 D3 -0.15911 -0.00015 0.00114 0.00088 0.00201 -0.15709 D4 1.55750 -0.00002 0.00010 0.00007 0.00017 1.55767 D5 -0.76470 -0.00002 0.00001 0.00008 0.00009 -0.76461 D6 -0.57677 -0.00001 0.00001 -0.00002 -0.00001 -0.57678 D7 -2.89898 0.00000 -0.00008 -0.00001 -0.00009 -2.89907 D8 -2.70686 0.00002 0.00000 0.00009 0.00009 -2.70676 D9 1.25413 0.00002 -0.00009 0.00010 0.00001 1.25414 D10 1.09474 0.00000 0.00000 0.00000 0.00000 1.09474 D11 -3.09480 0.00000 0.00004 0.00000 0.00003 -3.09477 D12 -0.98211 0.00000 0.00007 -0.00004 0.00003 -0.98208 D13 -3.00543 -0.00014 0.00003 0.00000 0.00003 -3.00540 D14 -0.91179 -0.00014 0.00006 0.00000 0.00007 -0.91172 D15 1.20090 -0.00014 0.00010 -0.00004 0.00006 1.20096 D16 -0.91553 0.00014 0.00007 0.00000 0.00007 -0.91545 D17 1.17812 0.00014 0.00011 0.00000 0.00011 1.17822 D18 -2.99238 0.00014 0.00014 -0.00004 0.00010 -2.99228 D19 2.67436 0.00008 -0.00026 -0.00018 -0.00044 2.67392 D20 0.56178 0.00009 -0.00018 -0.00015 -0.00032 0.56145 D21 -1.56172 0.00007 -0.00025 -0.00014 -0.00039 -1.56211 D22 1.13595 0.00000 -0.00041 -0.00010 -0.00051 1.13544 D23 -3.02129 0.00000 -0.00046 -0.00012 -0.00058 -3.02188 D24 -0.96372 0.00000 -0.00036 -0.00014 -0.00050 -0.96422 D25 -1.18845 0.00000 -0.00051 -0.00009 -0.00061 -1.18906 D26 0.93749 0.00000 -0.00057 -0.00012 -0.00068 0.93681 D27 2.99506 0.00000 -0.00046 -0.00014 -0.00060 2.99446 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002636 0.001800 NO RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-3.888486D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421347 0.007916 -0.003087 2 8 0 -0.365921 0.816832 1.165685 3 7 0 0.749642 -0.801948 -0.190993 4 1 0 0.688308 -1.698333 0.254149 5 6 0 -1.667655 -0.853470 0.066354 6 1 0 -2.532271 -0.206400 0.068585 7 1 0 -1.711805 -1.514579 -0.788859 8 1 0 -1.661671 -1.434562 0.978645 9 6 0 2.038461 -0.129516 0.041668 10 1 0 2.169479 0.172777 1.074099 11 1 0 2.840384 -0.796124 -0.245425 12 1 0 2.087793 0.751447 -0.583927 13 8 0 -0.485366 0.932179 -1.091153 14 1 0 -0.106782 0.494443 -1.863852 15 1 0 -0.243244 1.738253 0.899457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422479 0.000000 3 N 1.436107 2.388620 0.000000 4 H 2.051533 2.875473 1.002706 0.000000 5 C 1.516606 2.385990 2.431504 2.509905 0.000000 6 H 2.122986 2.635091 3.345596 3.554212 1.079937 7 H 2.144927 3.326729 2.631352 2.623390 1.081852 8 H 2.140781 2.604367 2.753668 2.473231 1.081655 9 C 2.464050 2.817807 1.472192 2.080684 3.776244 10 H 2.810674 2.617527 2.136933 2.523338 4.097845 11 H 3.368100 3.856585 2.091458 2.386417 4.519172 12 H 2.680671 3.014320 2.087602 2.943187 4.135459 13 O 1.429072 2.262938 2.311434 3.179141 2.434374 14 H 1.948873 3.057643 2.283101 3.150613 2.824694 15 H 1.959687 0.966924 2.937265 3.618609 3.072464 6 7 8 9 10 6 H 0.000000 7 H 1.766269 0.000000 8 H 1.759128 1.770025 0.000000 9 C 4.571457 4.083218 4.033863 0.000000 10 H 4.822995 4.624084 4.155762 1.083726 0.000000 11 H 5.414037 4.640466 4.708976 1.081605 1.769189 12 H 4.763217 4.428749 4.612889 1.081619 1.758006 13 O 2.613652 2.753572 3.356966 2.963137 3.509018 14 H 3.179386 2.787092 3.770747 2.936392 3.730468 15 H 3.116355 3.948164 3.476342 3.070919 2.881397 11 12 13 14 15 11 H 0.000000 12 H 1.753840 0.000000 13 O 3.842251 2.628894 0.000000 14 H 3.601479 2.553511 0.965403 0.000000 15 H 4.152419 2.933930 2.161228 3.033408 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414594 -0.009519 -0.001392 2 8 0 -0.359450 -0.844463 -1.151728 3 7 0 0.752694 0.810690 0.163229 4 1 0 0.684665 1.696390 -0.301881 5 6 0 -1.665866 0.843352 -0.085188 6 1 0 -2.526930 0.191758 -0.069148 7 1 0 -1.710188 1.523468 0.754980 8 1 0 -1.666735 1.403597 -1.010446 9 6 0 2.044225 0.140088 -0.059462 10 1 0 2.172736 -0.184868 -1.085303 11 1 0 2.843639 0.817348 0.209101 12 1 0 2.100894 -0.726162 0.585752 13 8 0 -0.469173 -0.909162 1.107622 14 1 0 -0.089881 -0.451959 1.868612 15 1 0 -0.230664 -1.758926 -0.865173 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9017516 2.8373716 2.7549897 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.2477866851 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.01D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000018 0.000025 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4322801. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.222948123 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033284 0.000034256 0.000020429 2 8 0.000019938 -0.000010490 -0.000021782 3 7 0.001154258 -0.001773678 0.002236195 4 1 0.000000510 -0.000007062 0.000013245 5 6 0.000011470 0.000005961 -0.000001172 6 1 0.000000277 0.000000467 -0.000001453 7 1 -0.000000435 -0.000000523 -0.000001021 8 1 -0.000006204 -0.000005442 -0.000001348 9 6 0.000035735 0.000014535 0.000025174 10 1 -0.000005627 -0.000003136 -0.000008744 11 1 -0.000002196 0.000000283 -0.000004542 12 1 -0.000005328 -0.000002392 -0.000002812 13 8 0.000005320 -0.000016359 -0.000003043 14 1 -0.001163218 0.001761114 -0.002251654 15 1 -0.000011217 0.000002467 0.000002530 ------------------------------------------------------------------- Cartesian Forces: Max 0.002251654 RMS 0.000649962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002644540 RMS 0.000354641 Search for a local minimum. Step number 9 out of a maximum of 100 on scan point 2 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -5.82D-08 DEPred=-3.89D-08 R= 1.50D+00 Trust test= 1.50D+00 RLast= 3.95D-03 DXMaxT set to 5.02D-01 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00243 0.00533 0.00553 0.00815 0.01421 Eigenvalues --- 0.02037 0.05866 0.06049 0.06623 0.07235 Eigenvalues --- 0.07725 0.10399 0.12166 0.13098 0.15966 Eigenvalues --- 0.15994 0.16017 0.16062 0.16331 0.16488 Eigenvalues --- 0.18095 0.19344 0.21097 0.23786 0.31322 Eigenvalues --- 0.34411 0.35617 0.35759 0.35800 0.35829 Eigenvalues --- 0.36140 0.36450 0.36896 0.44411 0.47827 Eigenvalues --- 0.49856 0.54185 0.669161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.65016437D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.78275 -0.99147 0.08911 0.14706 -0.02743 Iteration 1 RMS(Cart)= 0.00031996 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68809 -0.00002 0.00002 -0.00002 0.00000 2.68810 R2 2.71385 0.00026 -0.00004 0.00001 -0.00003 2.71382 R3 2.86597 0.00000 -0.00002 0.00000 -0.00002 2.86595 R4 2.70056 0.00041 0.00010 -0.00004 0.00006 2.70062 R5 1.82722 0.00000 0.00000 0.00000 0.00000 1.82722 R6 1.89484 0.00001 0.00002 -0.00001 0.00001 1.89485 R7 2.78204 0.00003 0.00004 0.00004 0.00007 2.78211 R8 4.31444 0.00264 0.00000 0.00000 0.00000 4.31444 R9 2.04079 0.00000 0.00001 -0.00001 0.00000 2.04079 R10 2.04440 0.00000 -0.00001 0.00001 0.00000 2.04440 R11 2.04403 0.00000 0.00000 0.00001 0.00001 2.04404 R12 2.04794 -0.00001 -0.00001 -0.00001 -0.00002 2.04792 R13 2.04394 0.00000 -0.00001 0.00001 0.00000 2.04394 R14 2.04396 0.00000 0.00000 -0.00001 -0.00001 2.04395 R15 1.82435 0.00007 0.00000 0.00000 0.00000 1.82435 A1 1.97842 -0.00011 -0.00007 -0.00003 -0.00010 1.97831 A2 1.89377 0.00011 0.00012 0.00004 0.00016 1.89393 A3 1.83334 -0.00010 -0.00001 -0.00001 -0.00002 1.83332 A4 1.93453 -0.00010 0.00006 -0.00003 0.00003 1.93456 A5 1.87720 0.00035 0.00002 0.00001 0.00002 1.87722 A6 1.94484 -0.00015 -0.00012 0.00002 -0.00010 1.94474 A7 1.89718 0.00001 -0.00004 0.00003 -0.00001 1.89717 A8 1.97814 0.00000 -0.00002 -0.00002 -0.00004 1.97810 A9 2.02147 0.00000 -0.00004 0.00000 -0.00004 2.02143 A10 1.97329 0.00000 -0.00004 -0.00002 -0.00007 1.97323 A11 1.89411 0.00000 0.00002 -0.00003 -0.00001 1.89410 A12 1.92242 0.00000 0.00000 -0.00003 -0.00003 1.92239 A13 1.91686 0.00001 0.00002 0.00005 0.00007 1.91693 A14 1.91252 0.00000 0.00000 -0.00002 -0.00002 1.91250 A15 1.90136 0.00000 -0.00002 0.00002 0.00000 1.90136 A16 1.91629 0.00000 -0.00002 0.00001 -0.00001 1.91629 A17 1.96471 0.00000 -0.00004 0.00001 -0.00003 1.96468 A18 1.90246 0.00000 -0.00006 0.00005 -0.00001 1.90245 A19 1.89710 -0.00001 0.00004 -0.00007 -0.00003 1.89707 A20 1.91256 0.00001 0.00002 0.00003 0.00005 1.91261 A21 1.89474 0.00001 0.00000 -0.00001 0.00000 1.89474 A22 1.89087 0.00000 0.00003 -0.00001 0.00002 1.89090 A23 1.87400 0.00075 -0.00002 0.00004 0.00002 1.87401 D1 1.88748 0.00015 0.00106 0.00066 0.00172 1.88920 D2 -2.23875 0.00002 0.00118 0.00063 0.00181 -2.23694 D3 -0.15709 -0.00015 0.00108 0.00067 0.00176 -0.15534 D4 1.55767 -0.00002 -0.00014 0.00007 -0.00007 1.55760 D5 -0.76461 -0.00002 -0.00001 0.00011 0.00010 -0.76451 D6 -0.57678 0.00000 -0.00029 0.00005 -0.00023 -0.57702 D7 -2.89907 0.00000 -0.00016 0.00010 -0.00006 -2.89912 D8 -2.70676 0.00002 -0.00018 0.00004 -0.00014 -2.70691 D9 1.25414 0.00002 -0.00005 0.00009 0.00004 1.25417 D10 1.09474 0.00000 0.00001 0.00000 0.00001 1.09475 D11 -3.09477 0.00000 0.00002 -0.00005 -0.00004 -3.09480 D12 -0.98208 0.00000 0.00001 -0.00003 -0.00002 -0.98210 D13 -3.00540 -0.00014 0.00004 -0.00003 0.00001 -3.00539 D14 -0.91172 -0.00014 0.00005 -0.00008 -0.00003 -0.91176 D15 1.20096 -0.00014 0.00004 -0.00006 -0.00002 1.20094 D16 -0.91545 0.00014 0.00002 -0.00002 0.00000 -0.91546 D17 1.17822 0.00014 0.00003 -0.00008 -0.00005 1.17818 D18 -2.99228 0.00014 0.00002 -0.00006 -0.00003 -2.99231 D19 2.67392 0.00008 -0.00023 -0.00012 -0.00035 2.67357 D20 0.56145 0.00009 -0.00015 -0.00008 -0.00023 0.56123 D21 -1.56211 0.00008 -0.00016 -0.00006 -0.00022 -1.56233 D22 1.13544 0.00000 -0.00028 -0.00002 -0.00031 1.13514 D23 -3.02188 0.00000 -0.00032 0.00005 -0.00027 -3.02214 D24 -0.96422 0.00000 -0.00029 0.00003 -0.00026 -0.96448 D25 -1.18906 0.00000 -0.00016 0.00002 -0.00014 -1.18920 D26 0.93681 0.00000 -0.00020 0.00010 -0.00010 0.93670 D27 2.99446 0.00000 -0.00017 0.00008 -0.00010 2.99436 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002138 0.001800 NO RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-1.734042D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421244 0.007873 -0.003018 2 8 0 -0.365517 0.816772 1.165752 3 7 0 0.749684 -0.802024 -0.191038 4 1 0 0.688368 -1.698362 0.254216 5 6 0 -1.667615 -0.853411 0.066386 6 1 0 -2.532169 -0.206259 0.068694 7 1 0 -1.711839 -1.514400 -0.788914 8 1 0 -1.661705 -1.434635 0.978601 9 6 0 2.038556 -0.129599 0.041595 10 1 0 2.169473 0.172896 1.073967 11 1 0 2.840456 -0.796311 -0.245322 12 1 0 2.087947 0.751237 -0.584164 13 8 0 -0.485348 0.932199 -1.091070 14 1 0 -0.106665 0.494566 -1.863780 15 1 0 -0.244376 1.738373 0.899443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422479 0.000000 3 N 1.436091 2.388525 0.000000 4 H 2.051498 2.875321 1.002712 0.000000 5 C 1.516597 2.386122 2.431511 2.509955 0.000000 6 H 2.122969 2.635245 3.345588 3.554244 1.079938 7 H 2.144896 3.326810 2.631355 2.623538 1.081850 8 H 2.140828 2.604604 2.753733 2.473282 1.081661 9 C 2.464043 2.817608 1.472231 2.080681 3.776271 10 H 2.810506 2.617092 2.136938 2.523345 4.097776 11 H 3.368102 3.856349 2.091484 2.386361 4.519195 12 H 2.680739 3.014296 2.087610 2.943168 4.135500 13 O 1.429106 2.262946 2.311470 3.179190 2.434309 14 H 1.948914 3.057594 2.283101 3.150701 2.824739 15 H 1.959681 0.966924 2.937843 3.619043 3.071960 6 7 8 9 10 6 H 0.000000 7 H 1.766258 0.000000 8 H 1.759132 1.770023 0.000000 9 C 4.571448 4.083243 4.033984 0.000000 10 H 4.822838 4.624053 4.155860 1.083713 0.000000 11 H 5.414044 4.640531 4.709023 1.081605 1.769210 12 H 4.763244 4.428702 4.613042 1.081612 1.757988 13 O 2.613544 2.753438 3.356970 2.963180 3.508846 14 H 3.179415 2.787089 3.770821 2.936325 3.730232 15 H 3.115403 3.947724 3.476070 3.071970 2.882332 11 12 13 14 15 11 H 0.000000 12 H 1.753849 0.000000 13 O 3.842396 2.628982 0.000000 14 H 3.601568 2.553354 0.965404 0.000000 15 H 4.153468 2.935176 2.161048 3.033385 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414580 -0.009474 -0.001440 2 8 0 -0.359192 -0.844463 -1.151732 3 7 0 0.752698 0.810709 0.163243 4 1 0 0.684735 1.696340 -0.302022 5 6 0 -1.665863 0.843366 -0.085233 6 1 0 -2.526905 0.191740 -0.069228 7 1 0 -1.710212 1.523409 0.754990 8 1 0 -1.666779 1.403696 -1.010446 9 6 0 2.044240 0.140027 -0.059392 10 1 0 2.172626 -0.185191 -1.085152 11 1 0 2.843671 0.817352 0.208953 12 1 0 2.100921 -0.726061 0.586027 13 8 0 -0.469291 -0.909119 1.107609 14 1 0 -0.089867 -0.452002 1.868586 15 1 0 -0.231992 -1.759105 -0.865039 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9017745 2.8373821 2.7549904 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.2474150846 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.01D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 0.000020 0.000014 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4322801. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.222948153 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020255 0.000050224 -0.000004896 2 8 0.000007693 -0.000007302 -0.000014353 3 7 0.001170186 -0.001775433 0.002250224 4 1 -0.000001317 -0.000007070 0.000007551 5 6 0.000006344 0.000000947 0.000003792 6 1 -0.000002670 -0.000000300 -0.000001302 7 1 -0.000002066 -0.000001574 -0.000001483 8 1 -0.000002254 -0.000001000 -0.000003681 9 6 0.000018961 0.000010993 0.000018117 10 1 -0.000003904 -0.000004233 -0.000006358 11 1 -0.000003789 -0.000000148 -0.000004738 12 1 -0.000002644 0.000001080 -0.000003197 13 8 0.000005354 -0.000026349 0.000008049 14 1 -0.001164456 0.001760451 -0.002249909 15 1 -0.000005182 -0.000000286 0.000002182 ------------------------------------------------------------------- Cartesian Forces: Max 0.002250224 RMS 0.000651621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002641521 RMS 0.000354222 Search for a local minimum. Step number 10 out of a maximum of 100 on scan point 2 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.94D-08 DEPred=-1.73D-08 R= 1.69D+00 Trust test= 1.69D+00 RLast= 3.16D-03 DXMaxT set to 5.02D-01 ITU= 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00207 0.00491 0.00536 0.00797 0.01426 Eigenvalues --- 0.01944 0.05870 0.06006 0.06672 0.07235 Eigenvalues --- 0.07711 0.10195 0.12162 0.13091 0.15868 Eigenvalues --- 0.15992 0.16004 0.16060 0.16448 0.16578 Eigenvalues --- 0.17774 0.19574 0.21119 0.23868 0.31309 Eigenvalues --- 0.34322 0.35609 0.35741 0.35800 0.35842 Eigenvalues --- 0.36116 0.36461 0.36738 0.44255 0.48310 Eigenvalues --- 0.49814 0.54191 0.624831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.62092009D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.72791 -0.78458 -0.20148 0.29069 -0.03253 Iteration 1 RMS(Cart)= 0.00019328 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68810 -0.00001 -0.00004 0.00000 -0.00003 2.68806 R2 2.71382 0.00026 0.00005 0.00001 0.00006 2.71388 R3 2.86595 0.00000 -0.00002 0.00003 0.00001 2.86596 R4 2.70062 0.00039 -0.00001 -0.00003 -0.00005 2.70057 R5 1.82722 0.00000 0.00000 -0.00001 -0.00001 1.82722 R6 1.89485 0.00001 0.00001 0.00001 0.00003 1.89488 R7 2.78211 0.00001 0.00007 -0.00001 0.00007 2.78218 R8 4.31444 0.00264 0.00000 0.00000 0.00000 4.31444 R9 2.04079 0.00000 0.00001 0.00000 0.00001 2.04079 R10 2.04440 0.00000 0.00000 0.00000 0.00000 2.04440 R11 2.04404 0.00000 0.00000 -0.00001 0.00000 2.04404 R12 2.04792 -0.00001 -0.00003 0.00000 -0.00003 2.04789 R13 2.04394 0.00000 0.00000 0.00000 -0.00001 2.04393 R14 2.04395 0.00000 -0.00001 0.00001 0.00000 2.04395 R15 1.82435 0.00007 -0.00002 -0.00001 -0.00002 1.82433 A1 1.97831 -0.00011 -0.00002 -0.00005 -0.00007 1.97824 A2 1.89393 0.00010 0.00008 0.00002 0.00010 1.89403 A3 1.83332 -0.00010 0.00000 0.00002 0.00003 1.83334 A4 1.93456 -0.00010 -0.00001 0.00000 -0.00001 1.93455 A5 1.87722 0.00035 0.00001 0.00001 0.00002 1.87725 A6 1.94474 -0.00015 -0.00007 0.00000 -0.00007 1.94467 A7 1.89717 0.00000 0.00003 -0.00002 0.00001 1.89718 A8 1.97810 0.00000 -0.00005 0.00002 -0.00003 1.97806 A9 2.02143 0.00000 -0.00005 -0.00001 -0.00006 2.02137 A10 1.97323 0.00000 -0.00007 0.00003 -0.00004 1.97319 A11 1.89410 0.00000 0.00000 0.00002 0.00001 1.89411 A12 1.92239 0.00000 -0.00003 0.00003 -0.00001 1.92238 A13 1.91693 0.00000 0.00006 -0.00002 0.00004 1.91697 A14 1.91250 0.00000 -0.00002 -0.00001 -0.00003 1.91247 A15 1.90136 0.00000 0.00001 -0.00001 0.00000 1.90136 A16 1.91629 0.00000 -0.00002 0.00000 -0.00002 1.91627 A17 1.96468 0.00000 -0.00002 -0.00001 -0.00003 1.96465 A18 1.90245 0.00000 -0.00001 -0.00004 -0.00005 1.90240 A19 1.89707 0.00000 -0.00005 0.00003 -0.00002 1.89705 A20 1.91261 0.00001 0.00005 0.00001 0.00006 1.91267 A21 1.89474 0.00000 0.00002 0.00000 0.00003 1.89476 A22 1.89090 0.00000 0.00001 0.00001 0.00001 1.89091 A23 1.87401 0.00076 0.00001 0.00000 0.00002 1.87403 D1 1.88920 0.00015 0.00081 0.00027 0.00108 1.89028 D2 -2.23694 0.00002 0.00085 0.00025 0.00109 -2.23585 D3 -0.15534 -0.00016 0.00081 0.00027 0.00108 -0.15426 D4 1.55760 -0.00002 -0.00016 0.00006 -0.00010 1.55750 D5 -0.76451 -0.00002 0.00005 0.00000 0.00005 -0.76445 D6 -0.57702 0.00000 -0.00024 0.00007 -0.00018 -0.57719 D7 -2.89912 0.00000 -0.00003 0.00001 -0.00002 -2.89914 D8 -2.70691 0.00002 -0.00016 0.00006 -0.00010 -2.70700 D9 1.25417 0.00002 0.00005 0.00001 0.00006 1.25423 D10 1.09475 0.00000 -0.00001 0.00001 0.00000 1.09475 D11 -3.09480 0.00000 -0.00005 0.00002 -0.00003 -3.09484 D12 -0.98210 0.00000 -0.00005 0.00002 -0.00003 -0.98213 D13 -3.00539 -0.00014 0.00002 -0.00004 -0.00003 -3.00542 D14 -0.91176 -0.00014 -0.00003 -0.00003 -0.00006 -0.91181 D15 1.20094 -0.00014 -0.00003 -0.00003 -0.00006 1.20089 D16 -0.91546 0.00014 -0.00002 -0.00003 -0.00005 -0.91551 D17 1.17818 0.00014 -0.00007 -0.00002 -0.00009 1.17809 D18 -2.99231 0.00014 -0.00007 -0.00002 -0.00008 -2.99239 D19 2.67357 0.00008 -0.00012 -0.00004 -0.00016 2.67341 D20 0.56123 0.00009 -0.00010 0.00000 -0.00011 0.56112 D21 -1.56233 0.00008 -0.00005 -0.00001 -0.00006 -1.56239 D22 1.13514 0.00000 -0.00009 0.00019 0.00010 1.13524 D23 -3.02214 0.00000 -0.00004 0.00017 0.00013 -3.02202 D24 -0.96448 0.00000 -0.00007 0.00017 0.00010 -0.96438 D25 -1.18920 0.00000 0.00011 0.00014 0.00026 -1.18894 D26 0.93670 0.00000 0.00016 0.00012 0.00028 0.93699 D27 2.99436 0.00000 0.00013 0.00012 0.00026 2.99462 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001289 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-7.377303D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4225 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4361 -DE/DX = 0.0003 ! ! R3 R(1,5) 1.5166 -DE/DX = 0.0 ! ! R4 R(1,13) 1.4291 -DE/DX = 0.0004 ! ! R5 R(2,15) 0.9669 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0027 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4722 -DE/DX = 0.0 ! ! R8 R(3,14) 2.2831 -DE/DX = 0.0026 ! ! R9 R(5,6) 1.0799 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0819 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0817 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0837 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0816 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0816 -DE/DX = 0.0 ! ! R15 R(13,14) 0.9654 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 113.3489 -DE/DX = -0.0001 ! ! A2 A(2,1,5) 108.5141 -DE/DX = 0.0001 ! ! A3 A(2,1,13) 105.0415 -DE/DX = -0.0001 ! ! A4 A(3,1,5) 110.8421 -DE/DX = -0.0001 ! ! A5 A(3,1,13) 107.557 -DE/DX = 0.0004 ! ! A6 A(5,1,13) 111.4255 -DE/DX = -0.0001 ! ! A7 A(1,2,15) 108.7 -DE/DX = 0.0 ! ! A8 A(1,3,4) 113.3367 -DE/DX = 0.0 ! ! A9 A(1,3,9) 115.8196 -DE/DX = 0.0 ! ! A10 A(4,3,9) 113.0575 -DE/DX = 0.0 ! ! A11 A(1,5,6) 108.5237 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.1448 -DE/DX = 0.0 ! ! A13 A(1,5,8) 109.832 -DE/DX = 0.0 ! ! A14 A(6,5,7) 109.5782 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.9398 -DE/DX = 0.0 ! ! A16 A(7,5,8) 109.7951 -DE/DX = 0.0 ! ! A17 A(3,9,10) 112.5677 -DE/DX = 0.0 ! ! A18 A(3,9,11) 109.0023 -DE/DX = 0.0 ! ! A19 A(3,9,12) 108.6941 -DE/DX = 0.0 ! ! A20 A(10,9,11) 109.5844 -DE/DX = 0.0 ! ! A21 A(10,9,12) 108.5603 -DE/DX = 0.0 ! ! A22 A(11,9,12) 108.3404 -DE/DX = 0.0 ! ! A23 A(1,13,14) 107.3731 -DE/DX = 0.0008 ! ! D1 D(3,1,2,15) 108.2434 -DE/DX = 0.0002 ! ! D2 D(5,1,2,15) -128.1673 -DE/DX = 0.0 ! ! D3 D(13,1,2,15) -8.9001 -DE/DX = -0.0002 ! ! D4 D(2,1,3,4) 89.2439 -DE/DX = 0.0 ! ! D5 D(2,1,3,9) -43.803 -DE/DX = 0.0 ! ! D6 D(5,1,3,4) -33.0607 -DE/DX = 0.0 ! ! D7 D(5,1,3,9) -166.1076 -DE/DX = 0.0 ! ! D8 D(13,1,3,4) -155.0944 -DE/DX = 0.0 ! ! D9 D(13,1,3,9) 71.8587 -DE/DX = 0.0 ! ! D10 D(2,1,5,6) 62.7245 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) -177.3192 -DE/DX = 0.0 ! ! D12 D(2,1,5,8) -56.2703 -DE/DX = 0.0 ! ! D13 D(3,1,5,6) -172.1962 -DE/DX = -0.0001 ! ! D14 D(3,1,5,7) -52.2398 -DE/DX = -0.0001 ! ! D15 D(3,1,5,8) 68.809 -DE/DX = -0.0001 ! ! D16 D(13,1,5,6) -52.4518 -DE/DX = 0.0001 ! ! D17 D(13,1,5,7) 67.5045 -DE/DX = 0.0001 ! ! D18 D(13,1,5,8) -171.4466 -DE/DX = 0.0001 ! ! D19 D(2,1,13,14) 153.1843 -DE/DX = 0.0001 ! ! D20 D(3,1,13,14) 32.1559 -DE/DX = 0.0001 ! ! D21 D(5,1,13,14) -89.5148 -DE/DX = 0.0001 ! ! D22 D(1,3,9,10) 65.0387 -DE/DX = 0.0 ! ! D23 D(1,3,9,11) -173.1561 -DE/DX = 0.0 ! ! D24 D(1,3,9,12) -55.2608 -DE/DX = 0.0 ! ! D25 D(4,3,9,10) -68.136 -DE/DX = 0.0 ! ! D26 D(4,3,9,11) 53.6692 -DE/DX = 0.0 ! ! D27 D(4,3,9,12) 171.5645 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02094934 RMS(Int)= 0.00890448 Iteration 2 RMS(Cart)= 0.00026984 RMS(Int)= 0.00890165 Iteration 3 RMS(Cart)= 0.00000595 RMS(Int)= 0.00890165 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00890165 Iteration 1 RMS(Cart)= 0.00300560 RMS(Int)= 0.00128458 Iteration 2 RMS(Cart)= 0.00043369 RMS(Int)= 0.00136158 Iteration 3 RMS(Cart)= 0.00006260 RMS(Int)= 0.00138456 Iteration 4 RMS(Cart)= 0.00000903 RMS(Int)= 0.00138810 Iteration 5 RMS(Cart)= 0.00000130 RMS(Int)= 0.00138861 Iteration 6 RMS(Cart)= 0.00000019 RMS(Int)= 0.00138869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421401 0.007944 -0.002375 2 8 0 -0.371835 0.812262 1.169806 3 7 0 0.743283 -0.792990 -0.201177 4 1 0 0.685622 -1.693321 0.236476 5 6 0 -1.671806 -0.847612 0.065355 6 1 0 -2.533387 -0.196498 0.066803 7 1 0 -1.718075 -1.508163 -0.790178 8 1 0 -1.669671 -1.429114 0.977406 9 6 0 2.031736 -0.119933 0.032169 10 1 0 2.166272 0.173552 1.066658 11 1 0 2.833789 -0.782369 -0.264065 12 1 0 2.076677 0.766579 -0.585865 13 8 0 -0.460571 0.918710 -1.082322 14 1 0 -0.064644 0.435134 -1.815145 15 1 0 -0.247984 1.734733 0.907803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422461 0.000000 3 N 1.427412 2.387450 0.000000 4 H 2.043735 2.875287 1.002727 0.000000 5 C 1.516600 2.380109 2.430366 2.510373 0.000000 6 H 2.122985 2.628025 3.341284 3.554052 1.079941 7 H 2.144895 3.322390 2.629958 2.620317 1.081852 8 H 2.140861 2.597145 2.759721 2.483182 1.081659 9 C 2.456711 2.817865 1.472266 2.080700 3.774499 10 H 2.804694 2.619271 2.136939 2.523240 4.095880 11 H 3.359961 3.856795 2.091479 2.386419 4.518093 12 H 2.675141 3.013251 2.087626 2.943193 4.132896 13 O 1.413265 2.256388 2.270595 3.142562 2.429845 14 H 1.896287 3.024323 2.183101 3.049979 2.786519 15 H 1.959668 0.966921 2.932887 3.615779 3.066838 6 7 8 9 10 6 H 0.000000 7 H 1.766243 0.000000 8 H 1.759132 1.770012 0.000000 9 C 4.565897 4.082220 4.038298 0.000000 10 H 4.819071 4.622138 4.158241 1.083698 0.000000 11 H 5.409186 4.639293 4.716003 1.081603 1.769234 12 H 4.754596 4.429033 4.615194 1.081615 1.757994 13 O 2.619302 2.748886 3.349131 2.921039 3.474721 14 H 3.167866 2.749690 3.721542 2.848768 3.653793 15 H 3.108054 3.944703 3.469289 3.066537 2.879437 11 12 13 14 15 11 H 0.000000 12 H 1.753858 0.000000 13 O 3.796844 2.589834 0.000000 14 H 3.505579 2.491233 0.963138 0.000000 15 H 4.148060 2.927869 2.161408 3.022750 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415335 -0.012956 0.003908 2 8 0 -0.372967 -0.945244 -1.069609 3 7 0 0.740415 0.820394 0.089192 4 1 0 0.662256 1.664000 -0.447167 5 6 0 -1.679247 0.813066 -0.138534 6 1 0 -2.530972 0.155000 -0.050296 7 1 0 -1.721352 1.566399 0.636786 8 1 0 -1.700633 1.286520 -1.110836 9 6 0 2.034742 0.141747 -0.088919 10 1 0 2.156721 -0.266267 -1.085437 11 1 0 2.831596 0.843978 0.115433 12 1 0 2.102923 -0.667684 0.625268 13 8 0 -0.423346 -0.794782 1.181193 14 1 0 -0.022737 -0.225572 1.846885 15 1 0 -0.231171 -1.830060 -0.706386 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9620039 2.8556604 2.7770577 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.3327276272 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 9.93D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998947 0.045165 -0.006751 -0.004401 Ang= 5.26 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322829. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221539014 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004709845 0.000444980 0.009657196 2 8 0.000697450 0.000111426 0.001599289 3 7 0.006075367 -0.009371587 0.005478818 4 1 0.000911993 -0.000298325 0.000062773 5 6 0.000272380 -0.000879551 -0.000426365 6 1 0.000053478 0.000045033 -0.000022247 7 1 -0.000206925 -0.000164417 -0.000080839 8 1 -0.000028379 -0.000000612 -0.000024752 9 6 0.000803115 0.000099879 0.000046585 10 1 -0.000114029 -0.000074172 -0.000021274 11 1 -0.000070740 -0.000021805 0.000048866 12 1 0.000019631 -0.000114544 0.000155338 13 8 -0.003226211 0.004938665 -0.007480402 14 1 -0.000722673 0.005355537 -0.009109651 15 1 0.000245388 -0.000070507 0.000116664 ------------------------------------------------------------------- Cartesian Forces: Max 0.009657196 RMS 0.003263385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010284561 RMS 0.001993337 Search for a local minimum. Step number 1 out of a maximum of 100 on scan point 3 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00207 0.00492 0.00536 0.00797 0.01426 Eigenvalues --- 0.01945 0.05870 0.06005 0.06629 0.07235 Eigenvalues --- 0.07711 0.10220 0.12180 0.13094 0.15866 Eigenvalues --- 0.15992 0.16004 0.16061 0.16448 0.16582 Eigenvalues --- 0.17766 0.19515 0.21151 0.23876 0.31309 Eigenvalues --- 0.34327 0.35610 0.35745 0.35800 0.35842 Eigenvalues --- 0.36122 0.36465 0.36749 0.44255 0.48310 Eigenvalues --- 0.49785 0.54191 0.624881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.40562143D-04 EMin= 2.06521350D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02899410 RMS(Int)= 0.00137144 Iteration 2 RMS(Cart)= 0.00115634 RMS(Int)= 0.00035535 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00035535 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035535 Iteration 1 RMS(Cart)= 0.00011857 RMS(Int)= 0.00004960 Iteration 2 RMS(Cart)= 0.00001656 RMS(Int)= 0.00005250 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00005333 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00005345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68806 0.00147 0.00000 -0.00235 -0.00235 2.68571 R2 2.69742 0.00561 0.00000 0.02128 0.02065 2.71807 R3 2.86596 0.00046 0.00000 -0.00191 -0.00191 2.86405 R4 2.67068 0.00978 0.00000 0.02664 0.02546 2.69614 R5 1.82722 -0.00007 0.00000 -0.00007 -0.00007 1.82715 R6 1.89488 0.00024 0.00000 0.00081 0.00081 1.89568 R7 2.78218 0.00054 0.00000 0.00289 0.00289 2.78507 R8 4.12546 0.01028 0.00000 0.00000 0.00000 4.12546 R9 2.04079 -0.00002 0.00000 0.00024 0.00024 2.04103 R10 2.04440 0.00017 0.00000 0.00008 0.00008 2.04449 R11 2.04404 -0.00002 0.00000 -0.00016 -0.00016 2.04388 R12 2.04789 -0.00005 0.00000 -0.00176 -0.00176 2.04613 R13 2.04393 -0.00005 0.00000 -0.00032 -0.00032 2.04361 R14 2.04396 -0.00018 0.00000 0.00105 0.00105 2.04500 R15 1.82007 0.00263 0.00000 0.00427 0.00414 1.82420 A1 1.98626 0.00013 0.00000 -0.00680 -0.00650 1.97976 A2 1.88695 0.00037 0.00000 0.01066 0.01040 1.89734 A3 1.84032 0.00103 0.00000 0.00679 0.00711 1.84743 A4 1.94165 -0.00072 0.00000 -0.00368 -0.00338 1.93827 A5 1.85229 -0.00065 0.00000 0.00435 0.00331 1.85560 A6 1.95500 -0.00008 0.00000 -0.01162 -0.01122 1.94378 A7 1.89718 0.00017 0.00000 -0.00003 -0.00003 1.89715 A8 1.97806 0.00066 0.00000 0.00265 0.00264 1.98071 A9 2.02137 0.00026 0.00000 -0.00132 -0.00133 2.02004 A10 1.97319 -0.00086 0.00000 -0.00336 -0.00336 1.96983 A11 1.89411 -0.00017 0.00000 -0.00043 -0.00043 1.89368 A12 1.92238 0.00033 0.00000 -0.00147 -0.00147 1.92091 A13 1.91697 0.00001 0.00000 0.00282 0.00281 1.91979 A14 1.91247 -0.00009 0.00000 -0.00321 -0.00322 1.90926 A15 1.90136 0.00003 0.00000 0.00091 0.00091 1.90227 A16 1.91627 -0.00012 0.00000 0.00136 0.00136 1.91763 A17 1.96465 -0.00021 0.00000 -0.00058 -0.00058 1.96407 A18 1.90240 -0.00005 0.00000 -0.00207 -0.00207 1.90033 A19 1.89705 0.00014 0.00000 0.00128 0.00128 1.89833 A20 1.91267 0.00007 0.00000 0.00284 0.00284 1.91551 A21 1.89476 0.00003 0.00000 0.00010 0.00010 1.89487 A22 1.89091 0.00004 0.00000 -0.00163 -0.00163 1.88928 A23 1.81982 0.00026 0.00000 0.01506 0.01289 1.83271 D1 1.87993 0.00001 0.00000 0.00765 0.00722 1.88714 D2 -2.23679 -0.00055 0.00000 0.00620 0.00613 -2.23066 D3 -0.14297 0.00010 0.00000 0.00169 0.00219 -0.14078 D4 1.55909 -0.00040 0.00000 0.04351 0.04359 1.60268 D5 -0.76286 -0.00006 0.00000 0.04720 0.04728 -0.71558 D6 -0.57756 -0.00043 0.00000 0.03731 0.03728 -0.54028 D7 -2.89951 -0.00008 0.00000 0.04100 0.04097 -2.85854 D8 -2.70823 0.00050 0.00000 0.05088 0.05082 -2.65741 D9 1.25300 0.00085 0.00000 0.05457 0.05452 1.30752 D10 1.09474 0.00048 0.00000 0.00484 0.00484 1.09958 D11 -3.09485 0.00047 0.00000 -0.00022 -0.00022 -3.09507 D12 -0.98214 0.00054 0.00000 0.00235 0.00235 -0.97980 D13 -2.99544 0.00041 0.00000 0.00129 0.00166 -2.99378 D14 -0.90184 0.00040 0.00000 -0.00377 -0.00340 -0.90524 D15 1.21086 0.00047 0.00000 -0.00120 -0.00083 1.21003 D16 -0.92547 -0.00095 0.00000 -0.00339 -0.00376 -0.92923 D17 1.16813 -0.00096 0.00000 -0.00845 -0.00882 1.15930 D18 -3.00236 -0.00089 0.00000 -0.00588 -0.00625 -3.00861 D19 2.66706 -0.00154 0.00000 -0.12539 -0.12558 2.54148 D20 0.55436 -0.00189 0.00000 -0.12313 -0.12334 0.43103 D21 -1.56778 -0.00053 0.00000 -0.11461 -0.11479 -1.68256 D22 1.13524 0.00020 0.00000 -0.00105 -0.00105 1.13419 D23 -3.02202 0.00012 0.00000 0.00071 0.00072 -3.02130 D24 -0.96438 0.00021 0.00000 -0.00168 -0.00168 -0.96606 D25 -1.18894 -0.00015 0.00000 -0.00012 -0.00012 -1.18907 D26 0.93699 -0.00023 0.00000 0.00164 0.00164 0.93862 D27 2.99462 -0.00014 0.00000 -0.00075 -0.00076 2.99387 Item Value Threshold Converged? Maximum Force 0.008150 0.000450 NO RMS Force 0.001451 0.000300 NO Maximum Displacement 0.082269 0.001800 NO RMS Displacement 0.028893 0.001200 NO Predicted change in Energy=-4.886879D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.430865 0.011057 -0.008454 2 8 0 -0.357289 0.826861 1.152974 3 7 0 0.743586 -0.792298 -0.218468 4 1 0 0.684538 -1.703175 0.197625 5 6 0 -1.672599 -0.853154 0.082340 6 1 0 -2.539118 -0.208442 0.088784 7 1 0 -1.725482 -1.517514 -0.769910 8 1 0 -1.655936 -1.429572 0.997364 9 6 0 2.031005 -0.124933 0.044686 10 1 0 2.154395 0.142497 1.086627 11 1 0 2.834302 -0.780866 -0.261851 12 1 0 2.083848 0.776898 -0.551133 13 8 0 -0.503565 0.911235 -1.112976 14 1 0 -0.021109 0.472800 -1.824923 15 1 0 -0.247708 1.747521 0.878663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421219 0.000000 3 N 1.438340 2.390492 0.000000 4 H 2.055526 2.898133 1.003153 0.000000 5 C 1.515589 2.387205 2.435599 2.508371 0.000000 6 H 2.121878 2.639078 3.348348 3.555001 1.080069 7 H 2.142984 3.326489 2.631791 2.603611 1.081897 8 H 2.141934 2.608100 2.764430 2.488425 1.081574 9 C 2.466196 2.799672 1.473796 2.080195 3.774707 10 H 2.810702 2.604095 2.137170 2.521371 4.079926 11 H 3.369372 3.843536 2.091197 2.383958 4.520603 12 H 2.684175 2.977520 2.090298 2.944396 4.143580 13 O 1.426736 2.272234 2.292936 3.156645 2.430739 14 H 1.918506 3.017656 2.183101 3.053441 2.850127 15 H 1.958527 0.966886 2.938884 3.638709 3.070497 6 7 8 9 10 6 H 0.000000 7 H 1.764378 0.000000 8 H 1.759740 1.770827 0.000000 9 C 4.571099 4.088281 4.025321 0.000000 10 H 4.811228 4.610402 4.122862 1.082767 0.000000 11 H 5.415188 4.646763 4.708363 1.081434 1.770104 12 H 4.769927 4.452323 4.610025 1.082170 1.757755 13 O 2.615603 2.740365 3.355722 2.972856 3.534681 14 H 3.235233 2.824763 3.775841 2.839700 3.649527 15 H 3.114524 3.944878 3.477228 3.064985 2.896455 11 12 13 14 15 11 H 0.000000 12 H 1.753138 0.000000 13 O 3.837835 2.651117 0.000000 14 H 3.488301 2.479085 0.965328 0.000000 15 H 4.146360 2.902169 2.175193 2.997605 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.419790 -0.014247 -0.000933 2 8 0 -0.346057 -0.895170 -1.113767 3 7 0 0.747912 0.811263 0.153423 4 1 0 0.676763 1.695908 -0.314185 5 6 0 -1.670801 0.831185 -0.132187 6 1 0 -2.530781 0.178815 -0.094812 7 1 0 -1.724463 1.543227 0.680597 8 1 0 -1.666336 1.353796 -1.079109 9 6 0 2.040149 0.142288 -0.080395 10 1 0 2.158980 -0.183807 -1.106030 11 1 0 2.838888 0.822621 0.181641 12 1 0 2.106253 -0.722981 0.566158 13 8 0 -0.475695 -0.849632 1.154308 14 1 0 0.007247 -0.366060 1.836057 15 1 0 -0.225268 -1.797300 -0.787515 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9141423 2.8357943 2.7642084 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.4670975228 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.01D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999674 -0.024481 0.006730 0.002542 Ang= -2.92 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322829. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221996353 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049046 -0.000805740 0.000529612 2 8 0.000100393 -0.000000590 0.000477059 3 7 0.002320895 -0.003846621 0.005223911 4 1 0.000049877 0.000238151 -0.000009368 5 6 -0.000244919 -0.000093500 -0.000272477 6 1 0.000001887 -0.000019958 0.000091466 7 1 0.000088178 0.000054774 0.000061384 8 1 0.000107653 0.000079594 0.000104678 9 6 -0.000355196 -0.000145504 -0.000529964 10 1 0.000186470 0.000120387 0.000256737 11 1 0.000120800 -0.000015596 0.000132211 12 1 0.000037690 -0.000109183 0.000201534 13 8 -0.000105620 0.000542875 -0.000585669 14 1 -0.002296463 0.004016955 -0.005662705 15 1 0.000037401 -0.000016044 -0.000018409 ------------------------------------------------------------------- Cartesian Forces: Max 0.005662705 RMS 0.001517695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006274709 RMS 0.000858222 Search for a local minimum. Step number 2 out of a maximum of 100 on scan point 3 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.57D-04 DEPred=-4.89D-04 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 8.4398D-01 7.2798D-01 Trust test= 9.36D-01 RLast= 2.43D-01 DXMaxT set to 7.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00508 0.00536 0.00803 0.01436 Eigenvalues --- 0.01945 0.05862 0.06013 0.06666 0.07236 Eigenvalues --- 0.07716 0.10091 0.12117 0.13078 0.15873 Eigenvalues --- 0.15991 0.16006 0.16066 0.16454 0.16577 Eigenvalues --- 0.17796 0.19549 0.21067 0.23918 0.31308 Eigenvalues --- 0.33993 0.35630 0.35765 0.35798 0.35841 Eigenvalues --- 0.36083 0.36329 0.36626 0.43944 0.48275 Eigenvalues --- 0.49659 0.54189 0.618651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.54579213D-06 EMin= 2.09402134D-03 Quartic linear search produced a step of 0.04189. Iteration 1 RMS(Cart)= 0.00239722 RMS(Int)= 0.00001551 Iteration 2 RMS(Cart)= 0.00000368 RMS(Int)= 0.00001525 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001525 Iteration 1 RMS(Cart)= 0.00000513 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68571 0.00037 -0.00010 0.00065 0.00055 2.68626 R2 2.71807 0.00011 0.00087 -0.00070 0.00013 2.71820 R3 2.86405 0.00003 -0.00008 0.00019 0.00011 2.86416 R4 2.69614 0.00186 0.00107 0.00089 0.00190 2.69804 R5 1.82715 -0.00001 0.00000 0.00005 0.00004 1.82720 R6 1.89568 -0.00022 0.00003 -0.00037 -0.00033 1.89535 R7 2.78507 -0.00007 0.00012 -0.00025 -0.00013 2.78494 R8 4.12546 0.00627 0.00000 0.00000 0.00000 4.12546 R9 2.04103 -0.00001 0.00001 0.00001 0.00002 2.04105 R10 2.04449 -0.00009 0.00000 -0.00019 -0.00018 2.04430 R11 2.04388 0.00005 -0.00001 0.00008 0.00007 2.04395 R12 2.04613 0.00030 -0.00007 0.00073 0.00066 2.04679 R13 2.04361 0.00006 -0.00001 0.00018 0.00017 2.04378 R14 2.04500 -0.00020 0.00004 -0.00051 -0.00047 2.04454 R15 1.82420 0.00055 0.00017 0.00035 0.00051 1.82472 A1 1.97976 -0.00035 -0.00027 -0.00080 -0.00106 1.97869 A2 1.89734 0.00014 0.00044 -0.00078 -0.00036 1.89698 A3 1.84743 0.00001 0.00030 0.00113 0.00145 1.84888 A4 1.93827 -0.00009 -0.00014 0.00019 0.00006 1.93833 A5 1.85560 0.00056 0.00014 -0.00055 -0.00045 1.85515 A6 1.94378 -0.00027 -0.00047 0.00091 0.00046 1.94424 A7 1.89715 -0.00004 0.00000 0.00030 0.00029 1.89745 A8 1.98071 -0.00008 0.00011 -0.00067 -0.00056 1.98015 A9 2.02004 0.00021 -0.00006 0.00105 0.00099 2.02104 A10 1.96983 -0.00013 -0.00014 -0.00118 -0.00132 1.96851 A11 1.89368 0.00008 -0.00002 0.00079 0.00077 1.89445 A12 1.92091 -0.00006 -0.00006 -0.00014 -0.00021 1.92071 A13 1.91979 -0.00024 0.00012 -0.00155 -0.00143 1.91836 A14 1.90926 0.00006 -0.00013 0.00085 0.00071 1.90997 A15 1.90227 0.00002 0.00004 -0.00031 -0.00027 1.90200 A16 1.91763 0.00013 0.00006 0.00037 0.00043 1.91806 A17 1.96407 0.00016 -0.00002 0.00090 0.00087 1.96494 A18 1.90033 0.00011 -0.00009 0.00084 0.00075 1.90108 A19 1.89833 0.00009 0.00005 0.00016 0.00022 1.89855 A20 1.91551 -0.00019 0.00012 -0.00129 -0.00117 1.91434 A21 1.89487 -0.00015 0.00000 -0.00076 -0.00075 1.89411 A22 1.88928 -0.00002 -0.00007 0.00013 0.00006 1.88934 A23 1.83271 0.00172 0.00054 -0.00012 0.00032 1.83304 D1 1.88714 0.00023 0.00030 -0.00423 -0.00395 1.88320 D2 -2.23066 -0.00003 0.00026 -0.00514 -0.00489 -2.23554 D3 -0.14078 -0.00027 0.00009 -0.00385 -0.00374 -0.14451 D4 1.60268 -0.00013 0.00183 -0.00023 0.00160 1.60427 D5 -0.71558 -0.00007 0.00198 0.00118 0.00316 -0.71242 D6 -0.54028 0.00001 0.00156 0.00124 0.00280 -0.53748 D7 -2.85854 0.00008 0.00172 0.00266 0.00437 -2.85417 D8 -2.65741 0.00005 0.00213 0.00037 0.00250 -2.65491 D9 1.30752 0.00011 0.00228 0.00178 0.00407 1.31159 D10 1.09958 0.00007 0.00020 0.00034 0.00054 1.10012 D11 -3.09507 0.00016 -0.00001 0.00177 0.00177 -3.09330 D12 -0.97980 0.00013 0.00010 0.00115 0.00124 -0.97855 D13 -2.99378 -0.00034 0.00007 -0.00111 -0.00103 -2.99480 D14 -0.90524 -0.00025 -0.00014 0.00032 0.00020 -0.90504 D15 1.21003 -0.00028 -0.00003 -0.00031 -0.00032 1.20971 D16 -0.92923 0.00012 -0.00016 -0.00109 -0.00126 -0.93049 D17 1.15930 0.00021 -0.00037 0.00035 -0.00004 1.15927 D18 -3.00861 0.00018 -0.00026 -0.00028 -0.00056 -3.00917 D19 2.54148 0.00009 -0.00526 0.00139 -0.00388 2.53760 D20 0.43103 0.00020 -0.00517 0.00202 -0.00315 0.42787 D21 -1.68256 0.00012 -0.00481 0.00161 -0.00320 -1.68577 D22 1.13419 -0.00002 -0.00004 -0.00109 -0.00114 1.13305 D23 -3.02130 -0.00008 0.00003 -0.00155 -0.00152 -3.02282 D24 -0.96606 0.00001 -0.00007 -0.00082 -0.00089 -0.96696 D25 -1.18907 0.00002 -0.00001 0.00009 0.00008 -1.18899 D26 0.93862 -0.00004 0.00007 -0.00037 -0.00030 0.93833 D27 2.99387 0.00004 -0.00003 0.00036 0.00033 2.99419 Item Value Threshold Converged? Maximum Force 0.000885 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.006352 0.001800 NO RMS Displacement 0.002395 0.001200 NO Predicted change in Energy=-3.076981D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431923 0.011590 -0.009973 2 8 0 -0.357086 0.827024 1.151987 3 7 0 0.743074 -0.790966 -0.220477 4 1 0 0.683741 -1.702148 0.194481 5 6 0 -1.672894 -0.853594 0.082969 6 1 0 -2.540397 -0.210211 0.090817 7 1 0 -1.725831 -1.518804 -0.768490 8 1 0 -1.653267 -1.428747 0.998776 9 6 0 2.030611 -0.125236 0.045829 10 1 0 2.153464 0.140799 1.088551 11 1 0 2.834421 -0.781038 -0.259956 12 1 0 2.085313 0.777505 -0.547991 13 8 0 -0.505872 0.911311 -1.116085 14 1 0 -0.021003 0.473913 -1.827399 15 1 0 -0.244347 1.747516 0.878308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421508 0.000000 3 N 1.438411 2.389959 0.000000 4 H 2.055093 2.897732 1.002977 0.000000 5 C 1.515648 2.387180 2.435754 2.507231 0.000000 6 H 2.122503 2.639846 3.348935 3.554109 1.080077 7 H 2.142814 3.326351 2.631645 2.601340 1.081799 8 H 2.140987 2.606158 2.763293 2.486613 1.081614 9 C 2.466963 2.798478 1.473726 2.079136 3.774630 10 H 2.812059 2.603419 2.137977 2.521091 4.079341 11 H 3.370424 3.842547 2.091744 2.383355 4.520924 12 H 2.685622 2.976187 2.090209 2.943527 4.145203 13 O 1.427743 2.274509 2.293409 3.156411 2.431987 14 H 1.919801 3.019004 2.183101 3.052852 2.853160 15 H 1.958996 0.966910 2.937042 3.637189 3.072309 6 7 8 9 10 6 H 0.000000 7 H 1.764751 0.000000 8 H 1.759608 1.771047 0.000000 9 C 4.572019 4.088521 4.022213 0.000000 10 H 4.811550 4.609970 4.118584 1.083115 0.000000 11 H 5.416416 4.647452 4.705664 1.081523 1.769734 12 H 4.772929 4.454938 4.608363 1.081923 1.757359 13 O 2.617961 2.741274 3.356340 2.976275 3.539234 14 H 3.239587 2.828188 3.777786 2.842020 3.652676 15 H 3.118442 3.946591 3.476810 3.061968 2.894000 11 12 13 14 15 11 H 0.000000 12 H 1.753050 0.000000 13 O 3.841166 2.656101 0.000000 14 H 3.490734 2.483066 0.965600 0.000000 15 H 4.143433 2.898717 2.178356 2.998799 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420307 -0.014618 -0.000628 2 8 0 -0.344219 -0.889596 -1.118353 3 7 0 0.747713 0.809479 0.159431 4 1 0 0.676593 1.696808 -0.302687 5 6 0 -1.670562 0.832179 -0.130965 6 1 0 -2.531502 0.180771 -0.099092 7 1 0 -1.725105 1.540942 0.684491 8 1 0 -1.662344 1.358250 -1.075989 9 6 0 2.040322 0.143303 -0.079814 10 1 0 2.159554 -0.176291 -1.107813 11 1 0 2.839254 0.822244 0.185591 12 1 0 2.107811 -0.726182 0.560496 13 8 0 -0.478385 -0.855256 1.151936 14 1 0 0.006310 -0.376093 1.835937 15 1 0 -0.220457 -1.793168 -0.797174 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9101689 2.8337700 2.7642078 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.4091845697 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.01D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002354 0.000479 0.000002 Ang= -0.28 deg. Keep R1 ints in memory in canonical form, NReq=4322829. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221999773 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190799 -0.000389222 0.000127979 2 8 -0.000035869 0.000071925 0.000092191 3 7 0.002437965 -0.004025807 0.005237413 4 1 -0.000018629 0.000021527 0.000013014 5 6 -0.000050629 -0.000000459 -0.000139925 6 1 0.000049345 -0.000001660 0.000020504 7 1 0.000023195 0.000024680 0.000029326 8 1 0.000034646 0.000021596 0.000051782 9 6 -0.000219769 0.000019125 -0.000217533 10 1 0.000017441 0.000017727 0.000079159 11 1 -0.000018490 -0.000038197 0.000038499 12 1 0.000052029 0.000030997 0.000034058 13 8 -0.000063105 0.000243482 -0.000003232 14 1 -0.002405024 0.004021410 -0.005330911 15 1 0.000006095 -0.000017123 -0.000032323 ------------------------------------------------------------------- Cartesian Forces: Max 0.005330911 RMS 0.001493564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006097707 RMS 0.000817483 Search for a local minimum. Step number 3 out of a maximum of 100 on scan point 3 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.42D-06 DEPred=-3.08D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 1.2243D+00 4.0517D-02 Trust test= 1.11D+00 RLast= 1.35D-02 DXMaxT set to 7.28D-01 ITU= 1 1 0 Eigenvalues --- 0.00211 0.00485 0.00537 0.00808 0.01361 Eigenvalues --- 0.01978 0.05876 0.05907 0.06719 0.07233 Eigenvalues --- 0.07635 0.10596 0.12230 0.13068 0.15800 Eigenvalues --- 0.15983 0.16017 0.16136 0.16567 0.16867 Eigenvalues --- 0.17332 0.19667 0.22122 0.24230 0.31341 Eigenvalues --- 0.34918 0.35172 0.35718 0.35816 0.35850 Eigenvalues --- 0.36046 0.36381 0.36800 0.43603 0.46472 Eigenvalues --- 0.48500 0.54180 0.565611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.76627058D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03163 -0.03163 Iteration 1 RMS(Cart)= 0.00105861 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68626 0.00008 0.00002 0.00017 0.00019 2.68645 R2 2.71820 0.00024 0.00000 -0.00040 -0.00040 2.71780 R3 2.86416 -0.00007 0.00000 -0.00013 -0.00013 2.86403 R4 2.69804 0.00113 0.00006 0.00035 0.00041 2.69845 R5 1.82720 -0.00001 0.00000 0.00000 0.00000 1.82719 R6 1.89535 -0.00001 -0.00001 0.00003 0.00002 1.89537 R7 2.78494 -0.00015 0.00000 -0.00032 -0.00033 2.78461 R8 4.12546 0.00610 0.00000 0.00000 0.00000 4.12546 R9 2.04105 -0.00004 0.00000 -0.00010 -0.00010 2.04095 R10 2.04430 -0.00004 -0.00001 -0.00009 -0.00009 2.04421 R11 2.04395 0.00003 0.00000 0.00008 0.00008 2.04404 R12 2.04679 0.00008 0.00002 0.00023 0.00025 2.04704 R13 2.04378 0.00000 0.00001 0.00000 0.00000 2.04378 R14 2.04454 0.00001 -0.00001 -0.00001 -0.00002 2.04452 R15 1.82472 0.00026 0.00002 0.00023 0.00025 1.82497 A1 1.97869 -0.00020 -0.00003 0.00040 0.00037 1.97906 A2 1.89698 0.00022 -0.00001 -0.00015 -0.00016 1.89683 A3 1.84888 -0.00025 0.00005 -0.00027 -0.00023 1.84865 A4 1.93833 -0.00025 0.00000 -0.00012 -0.00012 1.93820 A5 1.85515 0.00078 -0.00001 -0.00016 -0.00018 1.85497 A6 1.94424 -0.00030 0.00001 0.00031 0.00033 1.94457 A7 1.89745 -0.00007 0.00001 -0.00019 -0.00018 1.89727 A8 1.98015 0.00000 -0.00002 -0.00023 -0.00025 1.97989 A9 2.02104 -0.00008 0.00003 -0.00034 -0.00031 2.02073 A10 1.96851 0.00005 -0.00004 -0.00002 -0.00007 1.96844 A11 1.89445 -0.00003 0.00002 -0.00013 -0.00011 1.89435 A12 1.92071 0.00000 -0.00001 0.00015 0.00014 1.92085 A13 1.91836 -0.00007 -0.00005 -0.00048 -0.00052 1.91784 A14 1.90997 0.00003 0.00002 0.00035 0.00038 1.91035 A15 1.90200 0.00003 -0.00001 -0.00007 -0.00008 1.90192 A16 1.91806 0.00004 0.00001 0.00017 0.00019 1.91825 A17 1.96494 -0.00001 0.00003 -0.00017 -0.00014 1.96480 A18 1.90108 -0.00006 0.00002 -0.00037 -0.00035 1.90074 A19 1.89855 0.00012 0.00001 0.00071 0.00071 1.89926 A20 1.91434 -0.00001 -0.00004 -0.00033 -0.00036 1.91398 A21 1.89411 -0.00004 -0.00002 -0.00008 -0.00010 1.89401 A22 1.88934 0.00001 0.00000 0.00027 0.00027 1.88961 A23 1.83304 0.00171 0.00001 -0.00020 -0.00019 1.83284 D1 1.88320 0.00033 -0.00012 -0.00171 -0.00183 1.88136 D2 -2.23554 0.00002 -0.00015 -0.00170 -0.00185 -2.23739 D3 -0.14451 -0.00036 -0.00012 -0.00155 -0.00167 -0.14618 D4 1.60427 -0.00006 0.00005 -0.00233 -0.00228 1.60199 D5 -0.71242 -0.00006 0.00010 -0.00170 -0.00160 -0.71401 D6 -0.53748 0.00000 0.00009 -0.00234 -0.00225 -0.53973 D7 -2.85417 0.00000 0.00014 -0.00170 -0.00157 -2.85573 D8 -2.65491 0.00002 0.00008 -0.00255 -0.00247 -2.65738 D9 1.31159 0.00002 0.00013 -0.00191 -0.00179 1.30980 D10 1.10012 -0.00004 0.00002 -0.00006 -0.00005 1.10007 D11 -3.09330 -0.00001 0.00006 0.00037 0.00043 -3.09287 D12 -0.97855 -0.00001 0.00004 0.00038 0.00042 -0.97814 D13 -2.99480 -0.00031 -0.00003 0.00026 0.00022 -2.99458 D14 -0.90504 -0.00029 0.00001 0.00069 0.00070 -0.90434 D15 1.20971 -0.00029 -0.00001 0.00070 0.00069 1.21039 D16 -0.93049 0.00031 -0.00004 0.00018 0.00014 -0.93036 D17 1.15927 0.00033 0.00000 0.00061 0.00061 1.15988 D18 -3.00917 0.00033 -0.00002 0.00062 0.00060 -3.00857 D19 2.53760 0.00018 -0.00012 0.00149 0.00136 2.53897 D20 0.42787 0.00015 -0.00010 0.00125 0.00115 0.42902 D21 -1.68577 0.00014 -0.00010 0.00132 0.00122 -1.68455 D22 1.13305 0.00001 -0.00004 -0.00049 -0.00052 1.13253 D23 -3.02282 -0.00006 -0.00005 -0.00127 -0.00132 -3.02414 D24 -0.96696 -0.00001 -0.00003 -0.00076 -0.00079 -0.96775 D25 -1.18899 0.00003 0.00000 0.00024 0.00024 -1.18875 D26 0.93833 -0.00003 -0.00001 -0.00055 -0.00056 0.93777 D27 2.99419 0.00001 0.00001 -0.00004 -0.00003 2.99416 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.003508 0.001800 NO RMS Displacement 0.001059 0.001200 YES Predicted change in Energy=-4.609812D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431926 0.011359 -0.009634 2 8 0 -0.357781 0.826397 1.152771 3 7 0 0.742807 -0.791201 -0.220150 4 1 0 0.683756 -1.701797 0.196159 5 6 0 -1.672936 -0.853741 0.082446 6 1 0 -2.540292 -0.210245 0.090119 7 1 0 -1.725407 -1.519016 -0.768929 8 1 0 -1.653487 -1.428653 0.998460 9 6 0 2.030099 -0.124924 0.045006 10 1 0 2.153010 0.142400 1.087529 11 1 0 2.833756 -0.781503 -0.259517 12 1 0 2.085268 0.777095 -0.549848 13 8 0 -0.504987 0.911898 -1.115416 14 1 0 -0.020664 0.474096 -1.827031 15 1 0 -0.243213 1.746749 0.879381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421608 0.000000 3 N 1.438199 2.390152 0.000000 4 H 2.054751 2.896838 1.002988 0.000000 5 C 1.515579 2.387068 2.435423 2.507215 0.000000 6 H 2.122325 2.639548 3.348509 3.553935 1.080024 7 H 2.142817 3.326303 2.631150 2.601705 1.081750 8 H 2.140583 2.605363 2.762893 2.486162 1.081658 9 C 2.466400 2.798950 1.473552 2.078945 3.774260 10 H 2.811198 2.603110 2.137828 2.520776 4.079259 11 H 3.369830 3.842630 2.091342 2.382662 4.520224 12 H 2.685973 2.978225 2.090563 2.943750 4.145301 13 O 1.427958 2.274566 2.293259 3.156697 2.432377 14 H 1.919947 3.019434 2.183101 3.053524 2.852938 15 H 1.958964 0.966910 2.936391 3.635730 3.072745 6 7 8 9 10 6 H 0.000000 7 H 1.764903 0.000000 8 H 1.759552 1.771158 0.000000 9 C 4.571410 4.087763 4.022137 0.000000 10 H 4.811057 4.609648 4.118927 1.083247 0.000000 11 H 5.415623 4.646438 4.704961 1.081524 1.769617 12 H 4.772861 4.454364 4.608781 1.081911 1.757393 13 O 2.618203 2.742046 3.356442 2.974599 3.536954 14 H 3.239184 2.828112 3.777560 2.840594 3.650965 15 H 3.119188 3.947029 3.476525 3.060602 2.891219 11 12 13 14 15 11 H 0.000000 12 H 1.753212 0.000000 13 O 3.840230 2.654705 0.000000 14 H 3.490177 2.481523 0.965731 0.000000 15 H 4.142087 2.899094 2.178237 2.998973 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420249 -0.014538 -0.000625 2 8 0 -0.345198 -0.889422 -1.118622 3 7 0 0.747389 0.809881 0.158661 4 1 0 0.676108 1.696419 -0.304969 5 6 0 -1.670803 0.831887 -0.129702 6 1 0 -2.531422 0.180180 -0.097058 7 1 0 -1.724650 1.540912 0.685508 8 1 0 -1.663351 1.357464 -1.075058 9 6 0 2.039808 0.143465 -0.079867 10 1 0 2.158684 -0.177642 -1.107574 11 1 0 2.838538 0.823373 0.183671 12 1 0 2.108285 -0.725057 0.561625 13 8 0 -0.476666 -0.855718 1.151892 14 1 0 0.007702 -0.375848 1.835813 15 1 0 -0.219238 -1.792738 -0.797580 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9097892 2.8344448 2.7647759 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.4194933670 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.01D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 -0.000269 -0.000118 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4322885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.222000338 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084103 -0.000203745 0.000038077 2 8 -0.000022620 0.000020905 0.000024388 3 7 0.002427359 -0.004012507 0.005237826 4 1 0.000005473 0.000010473 -0.000007414 5 6 -0.000018700 0.000034406 -0.000038475 6 1 0.000004035 -0.000003552 0.000003039 7 1 0.000010922 0.000015023 0.000013262 8 1 0.000001341 0.000002536 0.000013054 9 6 -0.000025156 -0.000046243 -0.000034284 10 1 0.000004194 0.000015593 0.000007700 11 1 0.000016821 0.000006175 0.000013154 12 1 0.000004012 -0.000001938 0.000002045 13 8 -0.000018328 0.000081041 -0.000006932 14 1 -0.002477003 0.004088585 -0.005246981 15 1 0.000003549 -0.000006752 -0.000018458 ------------------------------------------------------------------- Cartesian Forces: Max 0.005246981 RMS 0.001489800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006105797 RMS 0.000816642 Search for a local minimum. Step number 4 out of a maximum of 100 on scan point 3 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.65D-07 DEPred=-4.61D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 6.82D-03 DXMaxT set to 7.28D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00208 0.00486 0.00529 0.00714 0.01436 Eigenvalues --- 0.01986 0.05864 0.05909 0.06832 0.07417 Eigenvalues --- 0.07596 0.10094 0.12254 0.13150 0.15801 Eigenvalues --- 0.16017 0.16091 0.16144 0.16399 0.17063 Eigenvalues --- 0.17439 0.19733 0.22359 0.25063 0.31251 Eigenvalues --- 0.34221 0.35057 0.35700 0.35804 0.35845 Eigenvalues --- 0.36009 0.36358 0.36685 0.42061 0.44389 Eigenvalues --- 0.48537 0.54174 0.555971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.42562618D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28067 -0.26664 -0.01403 Iteration 1 RMS(Cart)= 0.00075341 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68645 0.00001 0.00006 0.00005 0.00011 2.68656 R2 2.71780 0.00041 -0.00011 -0.00020 -0.00031 2.71749 R3 2.86403 -0.00003 -0.00003 -0.00003 -0.00006 2.86396 R4 2.69845 0.00100 0.00014 0.00006 0.00020 2.69865 R5 1.82719 0.00000 0.00000 0.00000 0.00000 1.82719 R6 1.89537 -0.00001 0.00000 -0.00003 -0.00003 1.89534 R7 2.78461 -0.00001 -0.00009 -0.00002 -0.00012 2.78449 R8 4.12546 0.00611 0.00000 0.00000 0.00000 4.12546 R9 2.04095 -0.00001 -0.00003 0.00000 -0.00003 2.04092 R10 2.04421 -0.00002 -0.00003 -0.00004 -0.00007 2.04414 R11 2.04404 0.00001 0.00002 0.00001 0.00004 2.04407 R12 2.04704 0.00001 0.00008 0.00001 0.00009 2.04713 R13 2.04378 0.00001 0.00000 0.00001 0.00002 2.04380 R14 2.04452 0.00000 -0.00001 -0.00001 -0.00002 2.04449 R15 1.82497 0.00013 0.00008 0.00002 0.00010 1.82507 A1 1.97906 -0.00024 0.00009 0.00015 0.00023 1.97929 A2 1.89683 0.00022 -0.00005 -0.00012 -0.00017 1.89666 A3 1.84865 -0.00023 -0.00004 -0.00014 -0.00018 1.84847 A4 1.93820 -0.00021 -0.00003 0.00028 0.00025 1.93845 A5 1.85497 0.00080 -0.00006 -0.00008 -0.00014 1.85483 A6 1.94457 -0.00034 0.00010 -0.00011 -0.00001 1.94456 A7 1.89727 -0.00004 -0.00005 -0.00021 -0.00025 1.89702 A8 1.97989 -0.00001 -0.00008 0.00004 -0.00004 1.97986 A9 2.02073 0.00002 -0.00007 0.00020 0.00013 2.02086 A10 1.96844 -0.00001 -0.00004 -0.00001 -0.00005 1.96839 A11 1.89435 0.00000 -0.00002 0.00006 0.00004 1.89439 A12 1.92085 -0.00001 0.00004 -0.00005 -0.00001 1.92084 A13 1.91784 -0.00001 -0.00017 -0.00002 -0.00019 1.91765 A14 1.91035 0.00001 0.00012 0.00002 0.00014 1.91048 A15 1.90192 0.00000 -0.00003 -0.00003 -0.00005 1.90187 A16 1.91825 0.00001 0.00006 0.00001 0.00007 1.91832 A17 1.96480 0.00000 -0.00003 0.00003 0.00000 1.96480 A18 1.90074 0.00003 -0.00009 0.00028 0.00019 1.90093 A19 1.89926 0.00000 0.00020 -0.00013 0.00008 1.89933 A20 1.91398 -0.00001 -0.00012 -0.00004 -0.00016 1.91382 A21 1.89401 -0.00001 -0.00004 -0.00009 -0.00013 1.89388 A22 1.88961 -0.00001 0.00008 -0.00005 0.00002 1.88963 A23 1.83284 0.00172 -0.00005 -0.00011 -0.00016 1.83269 D1 1.88136 0.00032 -0.00057 -0.00063 -0.00120 1.88016 D2 -2.23739 0.00004 -0.00059 -0.00025 -0.00084 -2.23823 D3 -0.14618 -0.00037 -0.00052 -0.00052 -0.00104 -0.14722 D4 1.60199 -0.00005 -0.00062 -0.00026 -0.00087 1.60112 D5 -0.71401 -0.00005 -0.00040 -0.00049 -0.00089 -0.71491 D6 -0.53973 0.00000 -0.00059 -0.00043 -0.00102 -0.54074 D7 -2.85573 0.00000 -0.00038 -0.00066 -0.00104 -2.85677 D8 -2.65738 0.00004 -0.00066 -0.00040 -0.00106 -2.65844 D9 1.30980 0.00004 -0.00044 -0.00063 -0.00108 1.30872 D10 1.10007 -0.00002 -0.00001 0.00004 0.00003 1.10010 D11 -3.09287 -0.00001 0.00015 0.00007 0.00022 -3.09265 D12 -0.97814 -0.00001 0.00013 0.00004 0.00018 -0.97796 D13 -2.99458 -0.00031 0.00005 0.00033 0.00038 -2.99420 D14 -0.90434 -0.00031 0.00020 0.00037 0.00057 -0.90377 D15 1.21039 -0.00031 0.00019 0.00034 0.00053 1.21092 D16 -0.93036 0.00033 0.00002 0.00034 0.00036 -0.93000 D17 1.15988 0.00033 0.00017 0.00038 0.00055 1.16043 D18 -3.00857 0.00033 0.00016 0.00035 0.00051 -3.00806 D19 2.53897 0.00019 0.00033 0.00097 0.00130 2.54027 D20 0.42902 0.00017 0.00028 0.00091 0.00119 0.43021 D21 -1.68455 0.00013 0.00030 0.00069 0.00098 -1.68357 D22 1.13253 -0.00001 -0.00016 -0.00085 -0.00102 1.13151 D23 -3.02414 -0.00001 -0.00039 -0.00069 -0.00109 -3.02522 D24 -0.96775 0.00000 -0.00023 -0.00067 -0.00090 -0.96865 D25 -1.18875 -0.00001 0.00007 -0.00111 -0.00104 -1.18979 D26 0.93777 -0.00001 -0.00016 -0.00095 -0.00111 0.93666 D27 2.99416 0.00000 0.00000 -0.00093 -0.00093 2.99323 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002767 0.001800 NO RMS Displacement 0.000753 0.001200 YES Predicted change in Energy=-1.135685D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431904 0.011117 -0.009284 2 8 0 -0.358289 0.825903 1.153402 3 7 0 0.742767 -0.791222 -0.219865 4 1 0 0.683977 -1.701655 0.196798 5 6 0 -1.673097 -0.853729 0.082134 6 1 0 -2.540345 -0.210107 0.089506 7 1 0 -1.725213 -1.518992 -0.769225 8 1 0 -1.654063 -1.428574 0.998221 9 6 0 2.030069 -0.124804 0.044551 10 1 0 2.152929 0.143828 1.086792 11 1 0 2.833817 -0.781759 -0.258953 12 1 0 2.085431 0.776522 -0.551312 13 8 0 -0.504523 0.912199 -1.114792 14 1 0 -0.020848 0.474043 -1.826703 15 1 0 -0.242703 1.746144 0.880076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421666 0.000000 3 N 1.438035 2.390247 0.000000 4 H 2.054567 2.896542 1.002971 0.000000 5 C 1.515545 2.386943 2.435470 2.507573 0.000000 6 H 2.122316 2.639424 3.348467 3.554220 1.080011 7 H 2.142754 3.326185 2.631040 2.602068 1.081714 8 H 2.140432 2.604952 2.763104 2.486620 1.081677 9 C 2.466309 2.799580 1.473490 2.078846 3.774411 10 H 2.810757 2.603052 2.137810 2.521055 4.079575 11 H 3.369854 3.843028 2.091436 2.382378 4.520375 12 H 2.686376 2.979976 2.090556 2.943654 4.145541 13 O 1.428065 2.274541 2.293092 3.156744 2.432427 14 H 1.919968 3.019718 2.183101 3.053685 2.852466 15 H 1.958846 0.966908 2.935855 3.634958 3.072796 6 7 8 9 10 6 H 0.000000 7 H 1.764948 0.000000 8 H 1.759524 1.771187 0.000000 9 C 4.571431 4.087558 4.022702 0.000000 10 H 4.811099 4.609746 4.119888 1.083294 0.000000 11 H 5.415702 4.646358 4.705307 1.081534 1.769562 12 H 4.773038 4.453974 4.609481 1.081899 1.757339 13 O 2.618106 2.742297 3.356410 2.973820 3.535452 14 H 3.238485 2.827598 3.777239 2.840152 3.650041 15 H 3.119468 3.947042 3.476309 3.060071 2.889498 11 12 13 14 15 11 H 0.000000 12 H 1.753224 0.000000 13 O 3.840113 2.654013 0.000000 14 H 3.490557 2.480832 0.965784 0.000000 15 H 4.141576 2.899870 2.177961 2.999018 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420201 -0.014384 -0.000679 2 8 0 -0.345949 -0.889877 -1.118325 3 7 0 0.747353 0.810041 0.157704 4 1 0 0.676113 1.696042 -0.306924 5 6 0 -1.671045 0.831613 -0.129341 6 1 0 -2.531485 0.179747 -0.095634 7 1 0 -1.724352 1.541244 0.685329 8 1 0 -1.664342 1.356398 -1.075164 9 6 0 2.039775 0.143458 -0.079966 10 1 0 2.158330 -0.179711 -1.107114 11 1 0 2.838604 0.823957 0.181773 12 1 0 2.108717 -0.723824 0.563132 13 8 0 -0.475747 -0.855247 1.152246 14 1 0 0.008137 -0.374453 1.835936 15 1 0 -0.218794 -1.792821 -0.796714 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9102079 2.8344223 2.7648014 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.4223948603 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.01D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000263 -0.000165 -0.000040 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=4322829. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.222000463 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012896 -0.000036070 0.000013099 2 8 -0.000002605 0.000002518 -0.000017118 3 7 0.002464369 -0.004111613 0.005242512 4 1 0.000003898 -0.000011060 -0.000005426 5 6 0.000021666 0.000005369 0.000010025 6 1 0.000007042 0.000004251 -0.000004516 7 1 -0.000002726 -0.000003287 -0.000002257 8 1 -0.000010581 -0.000008841 -0.000004023 9 6 0.000016950 0.000004342 0.000022695 10 1 -0.000006532 -0.000000616 -0.000008112 11 1 -0.000006719 -0.000000325 -0.000000438 12 1 0.000000718 0.000000640 -0.000010544 13 8 0.000000344 0.000016467 -0.000021197 14 1 -0.002502930 0.004127981 -0.005217270 15 1 0.000004210 0.000010244 0.000002568 ------------------------------------------------------------------- Cartesian Forces: Max 0.005242512 RMS 0.001498089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006124066 RMS 0.000818922 Search for a local minimum. Step number 5 out of a maximum of 100 on scan point 3 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.25D-07 DEPred=-1.14D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 4.65D-03 DXMaxT set to 7.28D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00205 0.00512 0.00516 0.00595 0.01429 Eigenvalues --- 0.01999 0.05892 0.06032 0.06671 0.07411 Eigenvalues --- 0.07676 0.09967 0.12217 0.13099 0.15953 Eigenvalues --- 0.16013 0.16065 0.16242 0.16419 0.17210 Eigenvalues --- 0.18329 0.19506 0.22738 0.25696 0.31124 Eigenvalues --- 0.34410 0.35310 0.35664 0.35802 0.35841 Eigenvalues --- 0.36077 0.36428 0.36888 0.40638 0.44176 Eigenvalues --- 0.48578 0.54161 0.575241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.38665883D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10254 -0.07987 -0.04065 0.01799 Iteration 1 RMS(Cart)= 0.00024869 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68656 0.00000 0.00001 0.00002 0.00002 2.68658 R2 2.71749 0.00048 -0.00004 -0.00006 -0.00011 2.71739 R3 2.86396 -0.00001 -0.00001 -0.00003 -0.00004 2.86392 R4 2.69865 0.00096 0.00000 0.00008 0.00007 2.69872 R5 1.82719 0.00001 0.00000 0.00002 0.00002 1.82721 R6 1.89534 0.00001 0.00000 0.00000 0.00000 1.89534 R7 2.78449 0.00001 -0.00002 0.00000 -0.00002 2.78447 R8 4.12546 0.00612 0.00000 0.00000 0.00000 4.12546 R9 2.04092 0.00000 -0.00001 -0.00001 -0.00001 2.04091 R10 2.04414 0.00000 -0.00001 0.00001 0.00000 2.04415 R11 2.04407 0.00000 0.00000 0.00000 0.00001 2.04408 R12 2.04713 -0.00001 0.00000 -0.00001 0.00000 2.04713 R13 2.04380 0.00000 0.00000 -0.00001 -0.00001 2.04379 R14 2.04449 0.00001 0.00001 0.00001 0.00001 2.04451 R15 1.82507 0.00008 0.00001 -0.00003 -0.00002 1.82505 A1 1.97929 -0.00024 0.00005 0.00000 0.00006 1.97935 A2 1.89666 0.00024 -0.00001 0.00004 0.00002 1.89668 A3 1.84847 -0.00023 -0.00005 -0.00004 -0.00009 1.84838 A4 1.93845 -0.00025 0.00002 -0.00001 0.00001 1.93847 A5 1.85483 0.00081 -0.00001 0.00003 0.00002 1.85485 A6 1.94456 -0.00033 0.00000 -0.00003 -0.00003 1.94453 A7 1.89702 0.00001 -0.00004 0.00006 0.00003 1.89704 A8 1.97986 0.00000 0.00000 0.00005 0.00005 1.97991 A9 2.02086 -0.00001 -0.00001 0.00001 0.00000 2.02086 A10 1.96839 0.00000 0.00002 0.00000 0.00002 1.96841 A11 1.89439 -0.00002 -0.00001 -0.00009 -0.00010 1.89428 A12 1.92084 0.00000 0.00001 0.00000 0.00001 1.92085 A13 1.91765 0.00002 -0.00001 0.00012 0.00011 1.91776 A14 1.91048 0.00000 0.00001 -0.00002 -0.00001 1.91048 A15 1.90187 0.00000 0.00000 0.00002 0.00001 1.90188 A16 1.91832 -0.00001 0.00000 -0.00002 -0.00002 1.91830 A17 1.96480 0.00000 -0.00002 0.00001 -0.00001 1.96479 A18 1.90093 -0.00001 0.00000 -0.00003 -0.00003 1.90090 A19 1.89933 0.00000 0.00002 0.00000 0.00002 1.89935 A20 1.91382 0.00001 0.00000 0.00001 0.00000 1.91382 A21 1.89388 0.00001 0.00000 0.00003 0.00002 1.89390 A22 1.88963 0.00000 0.00001 -0.00002 -0.00001 1.88963 A23 1.83269 0.00172 -0.00003 -0.00008 -0.00011 1.83258 D1 1.88016 0.00034 -0.00009 -0.00036 -0.00045 1.87972 D2 -2.23823 0.00003 -0.00004 -0.00033 -0.00037 -2.23860 D3 -0.14722 -0.00037 -0.00008 -0.00037 -0.00045 -0.14767 D4 1.60112 -0.00005 -0.00017 0.00027 0.00010 1.60121 D5 -0.71491 -0.00005 -0.00018 0.00020 0.00002 -0.71489 D6 -0.54074 0.00001 -0.00021 0.00022 0.00001 -0.54073 D7 -2.85677 0.00001 -0.00022 0.00015 -0.00007 -2.85684 D8 -2.65844 0.00005 -0.00021 0.00024 0.00003 -2.65840 D9 1.30872 0.00005 -0.00022 0.00017 -0.00005 1.30867 D10 1.10010 0.00000 -0.00001 0.00003 0.00002 1.10012 D11 -3.09265 -0.00001 0.00000 -0.00005 -0.00005 -3.09270 D12 -0.97796 -0.00001 0.00001 0.00000 0.00000 -0.97796 D13 -2.99420 -0.00031 0.00006 0.00006 0.00012 -2.99408 D14 -0.90377 -0.00032 0.00007 -0.00002 0.00005 -0.90372 D15 1.21092 -0.00032 0.00008 0.00002 0.00010 1.21102 D16 -0.93000 0.00033 0.00006 0.00007 0.00013 -0.92987 D17 1.16043 0.00032 0.00007 -0.00001 0.00006 1.16049 D18 -3.00806 0.00032 0.00008 0.00004 0.00011 -3.00795 D19 2.54027 0.00017 0.00023 0.00009 0.00033 2.54059 D20 0.43021 0.00015 0.00020 0.00009 0.00030 0.43051 D21 -1.68357 0.00014 0.00019 0.00010 0.00028 -1.68328 D22 1.13151 0.00000 -0.00010 -0.00045 -0.00055 1.13097 D23 -3.02522 0.00000 -0.00011 -0.00045 -0.00057 -3.02579 D24 -0.96865 0.00000 -0.00009 -0.00049 -0.00059 -0.96924 D25 -1.18979 0.00000 -0.00010 -0.00054 -0.00064 -1.19043 D26 0.93666 0.00000 -0.00012 -0.00054 -0.00066 0.93600 D27 2.99323 -0.00001 -0.00010 -0.00058 -0.00068 2.99255 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000921 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-1.641035D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4217 -DE/DX = 0.0 ! ! R2 R(1,3) 1.438 -DE/DX = 0.0005 ! ! R3 R(1,5) 1.5155 -DE/DX = 0.0 ! ! R4 R(1,13) 1.4281 -DE/DX = 0.001 ! ! R5 R(2,15) 0.9669 -DE/DX = 0.0 ! ! R6 R(3,4) 1.003 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4735 -DE/DX = 0.0 ! ! R8 R(3,14) 2.1831 -DE/DX = 0.0061 ! ! R9 R(5,6) 1.08 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0817 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0817 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0833 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0815 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0819 -DE/DX = 0.0 ! ! R15 R(13,14) 0.9658 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 113.4052 -DE/DX = -0.0002 ! ! A2 A(2,1,5) 108.6705 -DE/DX = 0.0002 ! ! A3 A(2,1,13) 105.9093 -DE/DX = -0.0002 ! ! A4 A(3,1,5) 111.0652 -DE/DX = -0.0003 ! ! A5 A(3,1,13) 106.2738 -DE/DX = 0.0008 ! ! A6 A(5,1,13) 111.4149 -DE/DX = -0.0003 ! ! A7 A(1,2,15) 108.691 -DE/DX = 0.0 ! ! A8 A(1,3,4) 113.4375 -DE/DX = 0.0 ! ! A9 A(1,3,9) 115.7867 -DE/DX = 0.0 ! ! A10 A(4,3,9) 112.7807 -DE/DX = 0.0 ! ! A11 A(1,5,6) 108.5405 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.0559 -DE/DX = 0.0 ! ! A13 A(1,5,8) 109.8732 -DE/DX = 0.0 ! ! A14 A(6,5,7) 109.4627 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.969 -DE/DX = 0.0 ! ! A16 A(7,5,8) 109.9115 -DE/DX = 0.0 ! ! A17 A(3,9,10) 112.5745 -DE/DX = 0.0 ! ! A18 A(3,9,11) 108.9153 -DE/DX = 0.0 ! ! A19 A(3,9,12) 108.8238 -DE/DX = 0.0 ! ! A20 A(10,9,11) 109.6536 -DE/DX = 0.0 ! ! A21 A(10,9,12) 108.5113 -DE/DX = 0.0 ! ! A22 A(11,9,12) 108.2681 -DE/DX = 0.0 ! ! A23 A(1,13,14) 105.0052 -DE/DX = 0.0017 ! ! D1 D(3,1,2,15) 107.7255 -DE/DX = 0.0003 ! ! D2 D(5,1,2,15) -128.2412 -DE/DX = 0.0 ! ! D3 D(13,1,2,15) -8.4351 -DE/DX = -0.0004 ! ! D4 D(2,1,3,4) 91.7373 -DE/DX = -0.0001 ! ! D5 D(2,1,3,9) -40.9613 -DE/DX = -0.0001 ! ! D6 D(5,1,3,4) -30.9823 -DE/DX = 0.0 ! ! D7 D(5,1,3,9) -163.6809 -DE/DX = 0.0 ! ! D8 D(13,1,3,4) -152.3171 -DE/DX = 0.0 ! ! D9 D(13,1,3,9) 74.9843 -DE/DX = 0.0 ! ! D10 D(2,1,5,6) 63.0313 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) -177.1961 -DE/DX = 0.0 ! ! D12 D(2,1,5,8) -56.033 -DE/DX = 0.0 ! ! D13 D(3,1,5,6) -171.555 -DE/DX = -0.0003 ! ! D14 D(3,1,5,7) -51.7824 -DE/DX = -0.0003 ! ! D15 D(3,1,5,8) 69.3807 -DE/DX = -0.0003 ! ! D16 D(13,1,5,6) -53.2849 -DE/DX = 0.0003 ! ! D17 D(13,1,5,7) 66.4877 -DE/DX = 0.0003 ! ! D18 D(13,1,5,8) -172.3492 -DE/DX = 0.0003 ! ! D19 D(2,1,13,14) 145.5465 -DE/DX = 0.0002 ! ! D20 D(3,1,13,14) 24.6492 -DE/DX = 0.0002 ! ! D21 D(5,1,13,14) -96.4614 -DE/DX = 0.0001 ! ! D22 D(1,3,9,10) 64.831 -DE/DX = 0.0 ! ! D23 D(1,3,9,11) -173.3326 -DE/DX = 0.0 ! ! D24 D(1,3,9,12) -55.4996 -DE/DX = 0.0 ! ! D25 D(4,3,9,10) -68.1698 -DE/DX = 0.0 ! ! D26 D(4,3,9,11) 53.6667 -DE/DX = 0.0 ! ! D27 D(4,3,9,12) 171.4997 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02094374 RMS(Int)= 0.00876242 Iteration 2 RMS(Cart)= 0.00027130 RMS(Int)= 0.00875931 Iteration 3 RMS(Cart)= 0.00000657 RMS(Int)= 0.00875931 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00875931 Iteration 1 RMS(Cart)= 0.00291077 RMS(Int)= 0.00122422 Iteration 2 RMS(Cart)= 0.00040675 RMS(Int)= 0.00129572 Iteration 3 RMS(Cart)= 0.00005686 RMS(Int)= 0.00131637 Iteration 4 RMS(Cart)= 0.00000795 RMS(Int)= 0.00131945 Iteration 5 RMS(Cart)= 0.00000111 RMS(Int)= 0.00131988 Iteration 6 RMS(Cart)= 0.00000016 RMS(Int)= 0.00131994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432339 0.010885 -0.008981 2 8 0 -0.364816 0.821263 1.157164 3 7 0 0.736872 -0.782304 -0.230018 4 1 0 0.681972 -1.696495 0.178874 5 6 0 -1.677567 -0.848246 0.081064 6 1 0 -2.541795 -0.200572 0.087365 7 1 0 -1.731782 -1.513297 -0.770334 8 1 0 -1.662327 -1.423155 0.997185 9 6 0 2.023615 -0.115069 0.034991 10 1 0 2.149805 0.145294 1.078931 11 1 0 2.827694 -0.767661 -0.276917 12 1 0 2.074669 0.791228 -0.553686 13 8 0 -0.480324 0.898915 -1.106590 14 1 0 0.019630 0.415883 -1.775729 15 1 0 -0.245302 1.742246 0.888028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421677 0.000000 3 N 1.430056 2.389439 0.000000 4 H 2.047469 2.896882 1.002972 0.000000 5 C 1.515523 2.380876 2.435290 2.509287 0.000000 6 H 2.122216 2.632082 3.344966 3.555114 1.080005 7 H 2.142742 3.321749 2.630693 2.600148 1.081716 8 H 2.140495 2.597411 2.769996 2.498017 1.081680 9 C 2.459575 2.800106 1.473479 2.078850 3.773384 10 H 2.805189 2.605067 2.137795 2.521274 4.078191 11 H 3.362400 3.843616 2.091400 2.382142 4.520180 12 H 2.681552 2.979764 2.090566 2.943640 4.143677 13 O 1.412673 2.268029 2.253096 3.120818 2.428268 14 H 1.868073 2.985631 2.083101 2.953187 2.815347 15 H 1.958881 0.966917 2.930536 3.631484 3.068098 6 7 8 9 10 6 H 0.000000 7 H 1.764940 0.000000 8 H 1.759530 1.771179 0.000000 9 C 4.566511 4.087371 4.027788 0.000000 10 H 4.807696 4.608408 4.122993 1.083293 0.000000 11 H 5.411626 4.646317 4.713099 1.081529 1.769560 12 H 4.765118 4.454979 4.612357 1.081907 1.757360 13 O 2.623749 2.738244 3.348882 2.932761 3.501718 14 H 3.226768 2.792848 3.728283 2.752558 3.572107 15 H 3.112794 3.944407 3.469819 3.053732 2.885002 11 12 13 14 15 11 H 0.000000 12 H 1.753221 0.000000 13 O 3.795895 2.616350 0.000000 14 H 3.395944 2.420219 0.964894 0.000000 15 H 4.135218 2.892271 2.178289 2.987478 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421128 -0.017254 0.005411 2 8 0 -0.359760 -0.992694 -1.027021 3 7 0 0.736256 0.819425 0.079500 4 1 0 0.655707 1.660619 -0.460737 5 6 0 -1.684459 0.797792 -0.185652 6 1 0 -2.535772 0.142324 -0.075937 7 1 0 -1.735619 1.582427 0.557208 8 1 0 -1.697820 1.228431 -1.177823 9 6 0 2.030611 0.141309 -0.110093 10 1 0 2.142138 -0.271094 -1.105587 11 1 0 2.827476 0.846640 0.082825 12 1 0 2.110558 -0.665086 0.606746 13 8 0 -0.430925 -0.730628 1.224692 14 1 0 0.072006 -0.144168 1.802745 15 1 0 -0.217128 -1.860568 -0.625300 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9698082 2.8530054 2.7843308 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.4766839318 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 9.91D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998821 0.047907 -0.006770 -0.003937 Ang= 5.56 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.219808070 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005191631 0.000439809 0.009910095 2 8 0.000755037 0.000071263 0.001512237 3 7 0.007384171 -0.011884838 0.008576424 4 1 0.000900396 -0.000318781 0.000079058 5 6 0.000393965 -0.000986829 -0.000371322 6 1 0.000077745 0.000060662 -0.000025532 7 1 -0.000202056 -0.000156961 -0.000083177 8 1 -0.000052176 -0.000019585 -0.000026392 9 6 0.000858937 0.000145798 0.000202183 10 1 -0.000126775 -0.000074856 -0.000037345 11 1 -0.000086208 -0.000024319 0.000040821 12 1 0.000008031 -0.000096528 0.000131818 13 8 -0.002427190 0.004668799 -0.008174958 14 1 -0.002523253 0.008246573 -0.011800518 15 1 0.000231007 -0.000070207 0.000066609 ------------------------------------------------------------------- Cartesian Forces: Max 0.011884838 RMS 0.003969010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014011887 RMS 0.002356841 Search for a local minimum. Step number 1 out of a maximum of 100 on scan point 4 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00204 0.00513 0.00516 0.00595 0.01428 Eigenvalues --- 0.01999 0.05892 0.06032 0.06631 0.07410 Eigenvalues --- 0.07676 0.09997 0.12235 0.13110 0.15954 Eigenvalues --- 0.16014 0.16062 0.16244 0.16421 0.17202 Eigenvalues --- 0.18328 0.19490 0.22743 0.25687 0.31128 Eigenvalues --- 0.34427 0.35310 0.35664 0.35803 0.35841 Eigenvalues --- 0.36084 0.36428 0.36892 0.40635 0.44176 Eigenvalues --- 0.48572 0.54155 0.574441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.96010795D-04 EMin= 2.04395788D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02575404 RMS(Int)= 0.00093737 Iteration 2 RMS(Cart)= 0.00078943 RMS(Int)= 0.00024574 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00024574 Iteration 1 RMS(Cart)= 0.00008087 RMS(Int)= 0.00003347 Iteration 2 RMS(Cart)= 0.00001103 RMS(Int)= 0.00003538 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00003592 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00003600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68658 0.00134 0.00000 -0.00220 -0.00220 2.68438 R2 2.70241 0.00591 0.00000 0.02196 0.02155 2.72397 R3 2.86392 0.00042 0.00000 -0.00126 -0.00126 2.86266 R4 2.66956 0.01050 0.00000 0.02596 0.02515 2.69472 R5 1.82721 -0.00006 0.00000 -0.00013 -0.00013 1.82707 R6 1.89534 0.00027 0.00000 0.00084 0.00084 1.89618 R7 2.78447 0.00061 0.00000 0.00335 0.00335 2.78782 R8 3.93649 0.01401 0.00000 0.00000 0.00000 3.93649 R9 2.04091 -0.00003 0.00000 0.00028 0.00028 2.04119 R10 2.04415 0.00017 0.00000 -0.00024 -0.00024 2.04391 R11 2.04408 -0.00001 0.00000 -0.00002 -0.00002 2.04405 R12 2.04713 -0.00007 0.00000 -0.00059 -0.00059 2.04654 R13 2.04379 -0.00006 0.00000 -0.00008 -0.00008 2.04371 R14 2.04451 -0.00015 0.00000 0.00017 0.00017 2.04468 R15 1.82339 0.00207 0.00000 0.00415 0.00413 1.82752 A1 1.98681 -0.00009 0.00000 -0.00620 -0.00599 1.98082 A2 1.88959 0.00055 0.00000 0.00922 0.00902 1.89861 A3 1.85523 0.00083 0.00000 0.00964 0.00984 1.86507 A4 1.94608 -0.00084 0.00000 -0.00446 -0.00425 1.94183 A5 1.83004 -0.00023 0.00000 -0.00146 -0.00218 1.82785 A6 1.95477 -0.00018 0.00000 -0.00686 -0.00662 1.94815 A7 1.89704 0.00008 0.00000 0.00031 0.00031 1.89735 A8 1.97991 0.00071 0.00000 0.00012 0.00008 1.97998 A9 2.02086 0.00009 0.00000 -0.00230 -0.00232 2.01853 A10 1.96841 -0.00082 0.00000 -0.00722 -0.00724 1.96118 A11 1.89428 -0.00022 0.00000 0.00114 0.00114 1.89543 A12 1.92085 0.00031 0.00000 -0.00155 -0.00155 1.91930 A13 1.91776 0.00007 0.00000 -0.00028 -0.00028 1.91748 A14 1.91048 -0.00007 0.00000 -0.00141 -0.00141 1.90906 A15 1.90188 0.00003 0.00000 0.00023 0.00023 1.90211 A16 1.91830 -0.00013 0.00000 0.00187 0.00187 1.92016 A17 1.96479 -0.00022 0.00000 -0.00005 -0.00005 1.96474 A18 1.90090 -0.00006 0.00000 -0.00142 -0.00142 1.89948 A19 1.89935 0.00012 0.00000 0.00166 0.00166 1.90101 A20 1.91382 0.00008 0.00000 0.00097 0.00097 1.91479 A21 1.89390 0.00003 0.00000 -0.00062 -0.00062 1.89328 A22 1.88963 0.00005 0.00000 -0.00054 -0.00054 1.88908 A23 1.77882 0.00131 0.00000 0.00954 0.00803 1.78685 D1 1.86917 0.00017 0.00000 -0.00501 -0.00532 1.86385 D2 -2.23940 -0.00057 0.00000 -0.00815 -0.00821 -2.24761 D3 -0.13633 -0.00002 0.00000 -0.00598 -0.00560 -0.14193 D4 1.60297 -0.00038 0.00000 0.02835 0.02840 1.63138 D5 -0.71313 0.00002 0.00000 0.04158 0.04164 -0.67149 D6 -0.54102 -0.00038 0.00000 0.02426 0.02424 -0.51678 D7 -2.85713 0.00002 0.00000 0.03749 0.03748 -2.81965 D8 -2.65987 0.00044 0.00000 0.03592 0.03587 -2.62400 D9 1.30720 0.00084 0.00000 0.04915 0.04911 1.35631 D10 1.10019 0.00050 0.00000 0.00474 0.00475 1.10494 D11 -3.09263 0.00048 0.00000 0.00280 0.00280 -3.08984 D12 -0.97789 0.00056 0.00000 0.00394 0.00394 -0.97394 D13 -2.98434 0.00021 0.00000 0.00041 0.00067 -2.98367 D14 -0.89398 0.00018 0.00000 -0.00153 -0.00128 -0.89526 D15 1.22077 0.00026 0.00000 -0.00039 -0.00013 1.22063 D16 -0.93968 -0.00075 0.00000 -0.00881 -0.00907 -0.94875 D17 1.15068 -0.00078 0.00000 -0.01076 -0.01102 1.13966 D18 -3.01776 -0.00070 0.00000 -0.00961 -0.00987 -3.02763 D19 2.53508 -0.00123 0.00000 -0.10320 -0.10332 2.43176 D20 0.42547 -0.00142 0.00000 -0.10001 -0.10010 0.32537 D21 -1.68766 -0.00016 0.00000 -0.08988 -0.08999 -1.77766 D22 1.13096 0.00018 0.00000 0.00415 0.00416 1.13513 D23 -3.02579 0.00010 0.00000 0.00435 0.00436 -3.02143 D24 -0.96924 0.00019 0.00000 0.00383 0.00384 -0.96539 D25 -1.19043 -0.00013 0.00000 0.01393 0.01392 -1.17651 D26 0.93600 -0.00021 0.00000 0.01413 0.01412 0.95012 D27 2.99255 -0.00012 0.00000 0.01361 0.01360 3.00615 Item Value Threshold Converged? Maximum Force 0.008336 0.000450 NO RMS Force 0.001441 0.000300 NO Maximum Displacement 0.069080 0.001800 NO RMS Displacement 0.025674 0.001200 NO Predicted change in Energy=-4.047988D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.442579 0.015008 -0.015554 2 8 0 -0.354291 0.834310 1.141515 3 7 0 0.736339 -0.781493 -0.246960 4 1 0 0.681068 -1.701227 0.150374 5 6 0 -1.679061 -0.853171 0.094734 6 1 0 -2.549297 -0.213422 0.106440 7 1 0 -1.737108 -1.522636 -0.752784 8 1 0 -1.648024 -1.421844 1.014327 9 6 0 2.021866 -0.119711 0.046012 10 1 0 2.139865 0.112332 1.097240 11 1 0 2.827918 -0.763821 -0.278040 12 1 0 2.078083 0.802475 -0.517130 13 8 0 -0.514235 0.891223 -1.138292 14 1 0 0.053786 0.448256 -1.783563 15 1 0 -0.236325 1.752635 0.863028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420514 0.000000 3 N 1.441461 2.393357 0.000000 4 H 2.058052 2.912607 1.003414 0.000000 5 C 1.514856 2.387124 2.440502 2.508486 0.000000 6 H 2.122575 2.643326 3.353058 3.556790 1.080152 7 H 2.140950 3.325019 2.631177 2.587502 1.081591 8 H 2.139696 2.603872 2.772378 2.499828 1.081667 9 C 2.468892 2.785033 1.475252 2.076012 3.773221 10 H 2.813681 2.596927 2.139084 2.512696 4.064654 11 H 3.372184 3.833487 2.091885 2.381436 4.523252 12 H 2.688014 2.944242 2.093376 2.943763 4.151105 13 O 1.425983 2.286119 2.270768 3.132125 2.433122 14 H 1.886779 2.978531 2.083101 2.958694 2.867834 15 H 1.958007 0.966846 2.932567 3.643988 3.076035 6 7 8 9 10 6 H 0.000000 7 H 1.764075 0.000000 8 H 1.759783 1.772224 0.000000 9 C 4.572523 4.090985 4.012640 0.000000 10 H 4.803753 4.596372 4.087624 1.082982 0.000000 11 H 5.418968 4.651951 4.705026 1.081484 1.769875 12 H 4.778445 4.474077 4.601829 1.081996 1.756789 13 O 2.628893 2.733268 3.357011 2.975966 3.556476 14 H 3.284200 2.855560 3.771156 2.746501 3.572618 15 H 3.128521 3.948493 3.477513 3.045098 2.896848 11 12 13 14 15 11 H 0.000000 12 H 1.752912 0.000000 13 O 3.827427 2.667177 0.000000 14 H 3.381056 2.413940 0.967080 0.000000 15 H 4.126036 2.857293 2.196484 2.964795 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426683 -0.020472 0.001027 2 8 0 -0.337080 -0.947716 -1.071376 3 7 0 0.741290 0.812938 0.139149 4 1 0 0.666643 1.688367 -0.345508 5 6 0 -1.678434 0.813571 -0.178631 6 1 0 -2.538057 0.162417 -0.117189 7 1 0 -1.738592 1.561861 0.600011 8 1 0 -1.666498 1.289841 -1.149728 9 6 0 2.034414 0.145530 -0.103265 10 1 0 2.145136 -0.186523 -1.128121 11 1 0 2.833087 0.830630 0.146469 12 1 0 2.111796 -0.716082 0.546621 13 8 0 -0.472007 -0.783495 1.204841 14 1 0 0.095392 -0.270750 1.796782 15 1 0 -0.201026 -1.832417 -0.705886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9201255 2.8328135 2.7749704 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.6305465002 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.01D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999721 -0.022901 0.005672 0.001398 Ang= -2.71 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322870. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.220181441 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084705 -0.000859253 0.000382760 2 8 0.000095345 0.000069194 -0.000073985 3 7 0.003971376 -0.006814265 0.009114004 4 1 -0.000007183 -0.000103581 -0.000150043 5 6 0.000222748 0.000114508 -0.000110296 6 1 0.000051626 0.000028302 -0.000014726 7 1 -0.000013471 -0.000006032 0.000020574 8 1 -0.000063920 -0.000034080 -0.000005242 9 6 -0.000029466 -0.000098410 0.000192281 10 1 0.000014722 0.000055194 -0.000030956 11 1 -0.000034796 0.000007343 0.000012305 12 1 0.000029399 0.000004391 -0.000063144 13 8 0.000123933 0.000405128 -0.000444256 14 1 -0.004292323 0.007123928 -0.008837779 15 1 0.000016715 0.000107634 0.000008502 ------------------------------------------------------------------- Cartesian Forces: Max 0.009114004 RMS 0.002556159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010565779 RMS 0.001413770 Search for a local minimum. Step number 2 out of a maximum of 100 on scan point 4 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.73D-04 DEPred=-4.05D-04 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 1.2243D+00 5.9761D-01 Trust test= 9.22D-01 RLast= 1.99D-01 DXMaxT set to 7.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.00507 0.00523 0.00603 0.01522 Eigenvalues --- 0.02013 0.05895 0.06033 0.06621 0.07408 Eigenvalues --- 0.07678 0.10035 0.12183 0.13067 0.15953 Eigenvalues --- 0.16014 0.16062 0.16225 0.16413 0.17165 Eigenvalues --- 0.18323 0.19500 0.22734 0.25651 0.30759 Eigenvalues --- 0.34030 0.35328 0.35657 0.35804 0.35841 Eigenvalues --- 0.36042 0.36431 0.36916 0.40546 0.44184 Eigenvalues --- 0.48568 0.54151 0.574801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.24764511D-06 EMin= 2.04830972D-03 Quartic linear search produced a step of -0.01572. Iteration 1 RMS(Cart)= 0.00419394 RMS(Int)= 0.00001250 Iteration 2 RMS(Cart)= 0.00001432 RMS(Int)= 0.00000347 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000347 Iteration 1 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68438 0.00006 0.00003 0.00090 0.00093 2.68532 R2 2.72397 0.00058 -0.00034 -0.00116 -0.00149 2.72247 R3 2.86266 -0.00023 0.00002 -0.00064 -0.00062 2.86204 R4 2.69472 0.00200 -0.00040 0.00225 0.00186 2.69658 R5 1.82707 0.00010 0.00000 0.00017 0.00018 1.82725 R6 1.89618 0.00004 -0.00001 -0.00015 -0.00017 1.89601 R7 2.78782 -0.00001 -0.00005 -0.00082 -0.00088 2.78695 R8 3.93649 0.01057 0.00000 0.00000 0.00000 3.93649 R9 2.04119 -0.00002 0.00000 -0.00012 -0.00012 2.04107 R10 2.04391 -0.00001 0.00000 -0.00006 -0.00005 2.04386 R11 2.04405 0.00001 0.00000 0.00005 0.00005 2.04411 R12 2.04654 -0.00002 0.00001 0.00012 0.00013 2.04667 R13 2.04371 -0.00003 0.00000 -0.00006 -0.00006 2.04365 R14 2.04468 0.00004 0.00000 0.00015 0.00015 2.04482 R15 1.82752 -0.00020 -0.00006 -0.00012 -0.00019 1.82733 A1 1.98082 -0.00052 0.00009 -0.00072 -0.00063 1.98019 A2 1.89861 0.00054 -0.00014 0.00119 0.00105 1.89966 A3 1.86507 -0.00041 -0.00015 -0.00071 -0.00087 1.86420 A4 1.94183 -0.00036 0.00007 0.00091 0.00097 1.94280 A5 1.82785 0.00143 0.00003 0.00027 0.00031 1.82816 A6 1.94815 -0.00071 0.00010 -0.00110 -0.00100 1.94715 A7 1.89735 0.00007 0.00000 -0.00004 -0.00004 1.89731 A8 1.97998 0.00002 0.00000 0.00143 0.00143 1.98141 A9 2.01853 -0.00001 0.00004 0.00067 0.00070 2.01924 A10 1.96118 0.00000 0.00011 0.00086 0.00097 1.96214 A11 1.89543 -0.00010 -0.00002 -0.00069 -0.00071 1.89472 A12 1.91930 0.00003 0.00002 0.00052 0.00054 1.91984 A13 1.91748 0.00012 0.00000 0.00009 0.00009 1.91757 A14 1.90906 0.00002 0.00002 -0.00001 0.00001 1.90907 A15 1.90211 -0.00001 0.00000 -0.00007 -0.00008 1.90203 A16 1.92016 -0.00005 -0.00003 0.00015 0.00012 1.92028 A17 1.96474 0.00008 0.00000 0.00049 0.00049 1.96523 A18 1.89948 -0.00004 0.00002 -0.00042 -0.00039 1.89908 A19 1.90101 -0.00001 -0.00003 0.00067 0.00064 1.90166 A20 1.91479 0.00000 -0.00002 -0.00020 -0.00022 1.91458 A21 1.89328 -0.00002 0.00001 -0.00030 -0.00029 1.89299 A22 1.88908 -0.00001 0.00001 -0.00026 -0.00025 1.88883 A23 1.78685 0.00271 -0.00013 -0.00181 -0.00192 1.78493 D1 1.86385 0.00054 0.00008 0.00340 0.00349 1.86734 D2 -2.24761 0.00012 0.00013 0.00497 0.00510 -2.24251 D3 -0.14193 -0.00066 0.00009 0.00391 0.00399 -0.13794 D4 1.63138 0.00004 -0.00045 0.01149 0.01104 1.64242 D5 -0.67149 0.00004 -0.00065 0.00805 0.00739 -0.66410 D6 -0.51678 0.00000 -0.00038 0.00976 0.00938 -0.50740 D7 -2.81965 -0.00001 -0.00059 0.00632 0.00573 -2.81393 D8 -2.62400 0.00016 -0.00056 0.01043 0.00987 -2.61413 D9 1.35631 0.00016 -0.00077 0.00699 0.00621 1.36253 D10 1.10494 -0.00001 -0.00007 0.00071 0.00064 1.10558 D11 -3.08984 -0.00003 -0.00004 0.00059 0.00054 -3.08929 D12 -0.97394 -0.00001 -0.00006 0.00117 0.00110 -0.97284 D13 -2.98367 -0.00053 -0.00001 0.00128 0.00127 -2.98240 D14 -0.89526 -0.00056 0.00002 0.00116 0.00117 -0.89408 D15 1.22063 -0.00053 0.00000 0.00174 0.00173 1.22237 D16 -0.94875 0.00058 0.00014 0.00150 0.00164 -0.94711 D17 1.13966 0.00055 0.00017 0.00137 0.00155 1.14121 D18 -3.02763 0.00058 0.00016 0.00195 0.00211 -3.02552 D19 2.43176 0.00031 0.00162 0.00158 0.00320 2.43497 D20 0.32537 0.00038 0.00157 0.00262 0.00420 0.32956 D21 -1.77766 0.00031 0.00141 0.00196 0.00337 -1.77428 D22 1.13513 -0.00003 -0.00007 -0.00556 -0.00563 1.12950 D23 -3.02143 -0.00001 -0.00007 -0.00579 -0.00586 -3.02729 D24 -0.96539 -0.00005 -0.00006 -0.00595 -0.00601 -0.97141 D25 -1.17651 -0.00005 -0.00022 -0.00924 -0.00946 -1.18597 D26 0.95012 -0.00002 -0.00022 -0.00947 -0.00969 0.94043 D27 3.00615 -0.00006 -0.00021 -0.00963 -0.00985 2.99631 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.020438 0.001800 NO RMS Displacement 0.004194 0.001200 NO Predicted change in Energy=-4.686084D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441912 0.015047 -0.016092 2 8 0 -0.351102 0.835505 1.140569 3 7 0 0.736941 -0.779514 -0.249560 4 1 0 0.681260 -1.702633 0.139559 5 6 0 -1.677746 -0.853260 0.095917 6 1 0 -2.547675 -0.213205 0.107885 7 1 0 -1.736889 -1.523502 -0.750876 8 1 0 -1.646011 -1.420961 1.016120 9 6 0 2.021924 -0.119978 0.048488 10 1 0 2.136674 0.111840 1.100194 11 1 0 2.827943 -0.765607 -0.272510 12 1 0 2.082540 0.802262 -0.514257 13 8 0 -0.517146 0.892010 -1.139264 14 1 0 0.047335 0.446673 -1.785860 15 1 0 -0.238132 1.754237 0.861034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421008 0.000000 3 N 1.440670 2.392610 0.000000 4 H 2.058196 2.917180 1.003326 0.000000 5 C 1.514525 2.388139 2.440391 2.507638 0.000000 6 H 2.121722 2.644080 3.352190 3.556040 1.080088 7 H 2.141029 3.326091 2.631477 2.583100 1.081564 8 H 2.139494 2.604595 2.773421 2.502776 1.081696 9 C 2.468379 2.781518 1.474788 2.076167 3.771937 10 H 2.811508 2.591207 2.139065 2.516617 4.060762 11 H 3.371516 3.829710 2.091174 2.378248 4.521576 12 H 2.690862 2.943156 2.093494 2.943733 4.153651 13 O 1.426969 2.286571 2.271190 3.131093 2.432824 14 H 1.886197 2.978914 2.083101 2.954423 2.864754 15 H 1.958484 0.966939 2.933271 3.649077 3.075213 6 7 8 9 10 6 H 0.000000 7 H 1.764008 0.000000 8 H 1.759706 1.772301 0.000000 9 C 4.570936 4.091154 4.010314 0.000000 10 H 4.799318 4.594050 4.082310 1.083049 0.000000 11 H 5.417297 4.651981 4.701735 1.081454 1.769769 12 H 4.780913 4.478081 4.602920 1.082073 1.756720 13 O 2.626772 2.733737 3.357061 2.980227 3.559017 14 H 3.279601 2.852409 3.769160 2.754074 3.578653 15 H 3.126027 3.948177 3.476788 3.046435 2.897304 11 12 13 14 15 11 H 0.000000 12 H 1.752792 0.000000 13 O 3.832568 2.675268 0.000000 14 H 3.389931 2.426001 0.966980 0.000000 15 H 4.127390 2.860630 2.196014 2.966017 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426344 -0.019869 0.000538 2 8 0 -0.332642 -0.949249 -1.070320 3 7 0 0.741627 0.811598 0.142095 4 1 0 0.667680 1.690754 -0.335691 5 6 0 -1.676904 0.814340 -0.183798 6 1 0 -2.536516 0.163178 -0.123428 7 1 0 -1.739283 1.564086 0.593229 8 1 0 -1.662457 1.288650 -1.155851 9 6 0 2.034337 0.145293 -0.102730 10 1 0 2.143455 -0.187658 -1.127538 11 1 0 2.832703 0.831604 0.144517 12 1 0 2.114745 -0.715740 0.547684 13 8 0 -0.477515 -0.782469 1.205554 14 1 0 0.085460 -0.266886 1.799088 15 1 0 -0.202459 -1.834015 -0.702606 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9177428 2.8330439 2.7752610 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.6214180631 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.01D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000534 0.001036 0.000174 Ang= 0.14 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322870. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.220186388 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116706 0.000033160 0.000260697 2 8 -0.000061735 -0.000142968 -0.000278588 3 7 0.004079160 -0.007078056 0.009025734 4 1 -0.000041684 -0.000064894 -0.000032931 5 6 0.000117217 0.000122520 0.000114461 6 1 -0.000033184 -0.000002926 -0.000027052 7 1 -0.000001177 -0.000007402 -0.000014782 8 1 -0.000054417 -0.000052070 -0.000035999 9 6 0.000236972 0.000026499 0.000164753 10 1 -0.000053936 -0.000016689 -0.000090272 11 1 0.000008797 0.000003786 -0.000019753 12 1 -0.000042261 -0.000030669 -0.000064129 13 8 0.000074744 -0.000002922 0.000001531 14 1 -0.004117435 0.007223172 -0.008975671 15 1 0.000005645 -0.000010543 -0.000027999 ------------------------------------------------------------------- Cartesian Forces: Max 0.009025734 RMS 0.002574422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010560740 RMS 0.001411003 Search for a local minimum. Step number 3 out of a maximum of 100 on scan point 4 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.95D-06 DEPred=-4.69D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-02 DXNew= 1.2243D+00 9.2355D-02 Trust test= 1.06D+00 RLast= 3.08D-02 DXMaxT set to 7.28D-01 ITU= 1 1 0 Eigenvalues --- 0.00207 0.00451 0.00524 0.00581 0.01485 Eigenvalues --- 0.02064 0.05905 0.06044 0.06421 0.07411 Eigenvalues --- 0.07655 0.10027 0.12239 0.13187 0.15839 Eigenvalues --- 0.16013 0.16064 0.16345 0.16518 0.17332 Eigenvalues --- 0.18060 0.20171 0.22764 0.25819 0.29983 Eigenvalues --- 0.34224 0.35525 0.35714 0.35827 0.35873 Eigenvalues --- 0.36058 0.36464 0.37262 0.41936 0.45481 Eigenvalues --- 0.48572 0.54156 0.570221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.55747964D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05519 -0.05519 Iteration 1 RMS(Cart)= 0.00119485 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68532 -0.00034 0.00005 -0.00078 -0.00073 2.68459 R2 2.72247 0.00089 -0.00008 0.00015 0.00007 2.72254 R3 2.86204 -0.00005 -0.00003 -0.00029 -0.00032 2.86172 R4 2.69658 0.00158 0.00010 0.00020 0.00030 2.69688 R5 1.82725 0.00000 0.00001 0.00000 0.00001 1.82726 R6 1.89601 0.00005 -0.00001 0.00007 0.00007 1.89608 R7 2.78695 0.00012 -0.00005 0.00021 0.00016 2.78711 R8 3.93649 0.01056 0.00000 0.00000 0.00000 3.93649 R9 2.04107 0.00002 -0.00001 0.00005 0.00005 2.04112 R10 2.04386 0.00002 0.00000 0.00004 0.00003 2.04389 R11 2.04411 0.00000 0.00000 -0.00001 0.00000 2.04411 R12 2.04667 -0.00010 0.00001 -0.00021 -0.00020 2.04647 R13 2.04365 0.00001 0.00000 0.00001 0.00001 2.04366 R14 2.04482 0.00000 0.00001 0.00003 0.00004 2.04486 R15 1.82733 -0.00003 -0.00001 -0.00005 -0.00006 1.82726 A1 1.98019 -0.00037 -0.00003 0.00053 0.00049 1.98068 A2 1.89966 0.00039 0.00006 0.00002 0.00007 1.89974 A3 1.86420 -0.00041 -0.00005 -0.00041 -0.00046 1.86375 A4 1.94280 -0.00042 0.00005 0.00029 0.00034 1.94314 A5 1.82816 0.00137 0.00002 -0.00042 -0.00040 1.82776 A6 1.94715 -0.00057 -0.00006 -0.00005 -0.00011 1.94704 A7 1.89731 -0.00005 0.00000 -0.00041 -0.00042 1.89690 A8 1.98141 -0.00008 0.00008 -0.00016 -0.00008 1.98133 A9 2.01924 0.00012 0.00004 0.00055 0.00059 2.01983 A10 1.96214 0.00000 0.00005 0.00059 0.00064 1.96278 A11 1.89472 0.00002 -0.00004 0.00003 -0.00001 1.89471 A12 1.91984 -0.00004 0.00003 -0.00031 -0.00028 1.91956 A13 1.91757 0.00012 0.00001 0.00071 0.00071 1.91828 A14 1.90907 -0.00002 0.00000 -0.00023 -0.00023 1.90885 A15 1.90203 -0.00003 0.00000 0.00009 0.00009 1.90212 A16 1.92028 -0.00005 0.00001 -0.00029 -0.00028 1.92001 A17 1.96523 -0.00003 0.00003 -0.00013 -0.00010 1.96513 A18 1.89908 0.00003 -0.00002 0.00005 0.00003 1.89911 A19 1.90166 -0.00010 0.00004 -0.00048 -0.00044 1.90122 A20 1.91458 0.00003 -0.00001 0.00028 0.00026 1.91484 A21 1.89299 0.00006 -0.00002 0.00033 0.00032 1.89331 A22 1.88883 0.00001 -0.00001 -0.00006 -0.00007 1.88876 A23 1.78493 0.00298 -0.00011 -0.00002 -0.00013 1.78481 D1 1.86734 0.00057 0.00019 -0.00298 -0.00279 1.86455 D2 -2.24251 0.00006 0.00028 -0.00222 -0.00193 -2.24445 D3 -0.13794 -0.00064 0.00022 -0.00250 -0.00228 -0.14023 D4 1.64242 -0.00006 0.00061 0.00049 0.00110 1.64352 D5 -0.66410 -0.00011 0.00041 -0.00080 -0.00039 -0.66449 D6 -0.50740 0.00003 0.00052 -0.00015 0.00037 -0.50703 D7 -2.81393 -0.00003 0.00032 -0.00144 -0.00112 -2.81505 D8 -2.61413 0.00010 0.00054 0.00001 0.00055 -2.61358 D9 1.36253 0.00005 0.00034 -0.00128 -0.00094 1.36159 D10 1.10558 -0.00002 0.00004 -0.00017 -0.00014 1.10544 D11 -3.08929 -0.00005 0.00003 -0.00062 -0.00059 -3.08988 D12 -0.97284 -0.00005 0.00006 -0.00071 -0.00065 -0.97349 D13 -2.98240 -0.00050 0.00007 0.00072 0.00079 -2.98161 D14 -0.89408 -0.00053 0.00006 0.00027 0.00034 -0.89374 D15 1.22237 -0.00054 0.00010 0.00018 0.00027 1.22264 D16 -0.94711 0.00058 0.00009 0.00035 0.00044 -0.94667 D17 1.14121 0.00055 0.00009 -0.00010 -0.00001 1.14120 D18 -3.02552 0.00054 0.00012 -0.00019 -0.00008 -3.02560 D19 2.43497 0.00029 0.00018 0.00218 0.00235 2.43732 D20 0.32956 0.00022 0.00023 0.00198 0.00221 0.33177 D21 -1.77428 0.00019 0.00019 0.00192 0.00210 -1.77218 D22 1.12950 -0.00003 -0.00031 -0.00193 -0.00224 1.12726 D23 -3.02729 0.00002 -0.00032 -0.00163 -0.00195 -3.02924 D24 -0.97141 -0.00002 -0.00033 -0.00194 -0.00227 -0.97368 D25 -1.18597 -0.00004 -0.00052 -0.00286 -0.00338 -1.18935 D26 0.94043 0.00000 -0.00053 -0.00256 -0.00309 0.93734 D27 2.99631 -0.00003 -0.00054 -0.00287 -0.00341 2.99290 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.004368 0.001800 NO RMS Displacement 0.001195 0.001200 YES Predicted change in Energy=-6.767222D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.442057 0.014936 -0.015197 2 8 0 -0.352066 0.835233 1.141169 3 7 0 0.737093 -0.779157 -0.248977 4 1 0 0.681336 -1.702726 0.139151 5 6 0 -1.677851 -0.853253 0.095858 6 1 0 -2.547786 -0.213153 0.107281 7 1 0 -1.736408 -1.522997 -0.751393 8 1 0 -1.647195 -1.421753 1.015603 9 6 0 2.022392 -0.119700 0.048309 10 1 0 2.136691 0.114151 1.099506 11 1 0 2.828207 -0.766301 -0.271253 12 1 0 2.083369 0.801260 -0.516526 13 8 0 -0.516885 0.892454 -1.138167 14 1 0 0.046267 0.446303 -1.785310 15 1 0 -0.237102 1.753617 0.861291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420622 0.000000 3 N 1.440705 2.392703 0.000000 4 H 2.058203 2.917738 1.003361 0.000000 5 C 1.514356 2.387753 2.440565 2.507837 0.000000 6 H 2.121584 2.643713 3.352269 3.556272 1.080113 7 H 2.140693 3.325573 2.631335 2.582801 1.081582 8 H 2.139855 2.605208 2.774332 2.503832 1.081694 9 C 2.468941 2.782857 1.474876 2.076693 3.772554 10 H 2.811111 2.591449 2.138991 2.518210 4.061270 11 H 3.372021 3.830665 2.091273 2.377894 4.521824 12 H 2.692102 2.946261 2.093266 2.943732 4.154420 13 O 1.427130 2.286003 2.270991 3.130853 2.432726 14 H 1.886223 2.978962 2.083101 2.953843 2.863603 15 H 1.957869 0.966943 2.932013 3.648469 3.075292 6 7 8 9 10 6 H 0.000000 7 H 1.763901 0.000000 8 H 1.759780 1.772141 0.000000 9 C 4.571513 4.091130 4.012090 0.000000 10 H 4.799579 4.594233 4.084585 1.082943 0.000000 11 H 5.417616 4.651756 4.702642 1.081458 1.769852 12 H 4.781816 4.477503 4.605031 1.082093 1.756850 13 O 2.626417 2.733356 3.357362 2.979951 3.557302 14 H 3.278093 2.850449 3.768628 2.754558 3.578038 15 H 3.126656 3.947768 3.477808 3.045582 2.894734 11 12 13 14 15 11 H 0.000000 12 H 1.752767 0.000000 13 O 3.833100 2.675084 0.000000 14 H 3.391455 2.426024 0.966946 0.000000 15 H 4.126593 2.861809 2.194929 2.965445 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426437 -0.019736 0.000160 2 8 0 -0.333894 -0.949914 -1.069592 3 7 0 0.741871 0.811453 0.140923 4 1 0 0.667674 1.690716 -0.336700 5 6 0 -1.677026 0.814259 -0.183559 6 1 0 -2.536605 0.163145 -0.121761 7 1 0 -1.738561 1.564272 0.593303 8 1 0 -1.663999 1.288505 -1.155662 9 6 0 2.034835 0.145109 -0.102979 10 1 0 2.143203 -0.190755 -1.126804 11 1 0 2.833038 0.832482 0.141853 12 1 0 2.115836 -0.713841 0.550143 13 8 0 -0.476779 -0.781803 1.205739 14 1 0 0.085047 -0.264822 1.799092 15 1 0 -0.201579 -1.833931 -0.700830 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9191219 2.8327134 2.7746305 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.6235110320 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.01D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000342 -0.000183 0.000030 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=4322870. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.220187166 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030167 0.000113524 0.000064036 2 8 -0.000008578 -0.000020586 -0.000109460 3 7 0.004024831 -0.007251126 0.009035592 4 1 0.000020963 -0.000012124 -0.000008735 5 6 0.000034173 0.000000409 0.000015981 6 1 -0.000003856 -0.000003132 -0.000007122 7 1 -0.000017668 -0.000018205 -0.000012500 8 1 -0.000010961 -0.000012577 -0.000017808 9 6 0.000047692 0.000020925 0.000040889 10 1 -0.000019379 -0.000007094 -0.000019059 11 1 -0.000004337 -0.000000337 0.000002083 12 1 -0.000011709 -0.000014113 -0.000019632 13 8 0.000000511 -0.000035339 0.000001907 14 1 -0.004089523 0.007228621 -0.008990653 15 1 0.000007675 0.000011154 0.000024480 ------------------------------------------------------------------- Cartesian Forces: Max 0.009035592 RMS 0.002583154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010579604 RMS 0.001412367 Search for a local minimum. Step number 4 out of a maximum of 100 on scan point 4 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.78D-07 DEPred=-6.77D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 9.36D-03 DXMaxT set to 7.28D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00202 0.00423 0.00513 0.00535 0.01569 Eigenvalues --- 0.02058 0.05904 0.05917 0.06332 0.07393 Eigenvalues --- 0.07630 0.10219 0.12247 0.13314 0.15912 Eigenvalues --- 0.16023 0.16120 0.16398 0.16672 0.17317 Eigenvalues --- 0.17589 0.20177 0.22812 0.26333 0.31522 Eigenvalues --- 0.34324 0.35472 0.35542 0.35799 0.35835 Eigenvalues --- 0.35977 0.36484 0.37564 0.41474 0.43710 Eigenvalues --- 0.48557 0.54150 0.564961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.15579918D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16281 -0.15381 -0.00900 Iteration 1 RMS(Cart)= 0.00076700 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68459 -0.00007 -0.00011 -0.00018 -0.00029 2.68429 R2 2.72254 0.00082 0.00000 0.00006 0.00006 2.72260 R3 2.86172 0.00002 -0.00006 0.00003 -0.00003 2.86169 R4 2.69688 0.00156 0.00007 -0.00005 0.00001 2.69690 R5 1.82726 0.00000 0.00000 0.00000 0.00001 1.82727 R6 1.89608 0.00001 0.00001 0.00000 0.00001 1.89609 R7 2.78711 0.00001 0.00002 0.00002 0.00004 2.78715 R8 3.93649 0.01058 0.00000 0.00000 0.00000 3.93649 R9 2.04112 0.00000 0.00001 0.00000 0.00000 2.04112 R10 2.04389 0.00002 0.00001 0.00005 0.00006 2.04395 R11 2.04411 -0.00001 0.00000 -0.00002 -0.00002 2.04408 R12 2.04647 -0.00002 -0.00003 -0.00003 -0.00006 2.04640 R13 2.04366 0.00000 0.00000 -0.00001 -0.00001 2.04365 R14 2.04486 0.00000 0.00001 -0.00002 -0.00001 2.04485 R15 1.82726 -0.00001 -0.00001 -0.00007 -0.00008 1.82718 A1 1.98068 -0.00038 0.00007 0.00014 0.00021 1.98089 A2 1.89974 0.00043 0.00002 0.00018 0.00020 1.89993 A3 1.86375 -0.00040 -0.00008 -0.00002 -0.00010 1.86365 A4 1.94314 -0.00049 0.00006 -0.00026 -0.00019 1.94295 A5 1.82776 0.00142 -0.00006 0.00008 0.00001 1.82777 A6 1.94704 -0.00058 -0.00003 -0.00012 -0.00014 1.94690 A7 1.89690 0.00005 -0.00007 0.00031 0.00025 1.89714 A8 1.98133 0.00002 0.00000 0.00007 0.00007 1.98140 A9 2.01983 -0.00002 0.00010 -0.00020 -0.00010 2.01973 A10 1.96278 0.00000 0.00011 -0.00012 0.00000 1.96278 A11 1.89471 0.00000 -0.00001 -0.00001 -0.00002 1.89469 A12 1.91956 0.00002 -0.00004 0.00010 0.00006 1.91962 A13 1.91828 0.00002 0.00012 0.00011 0.00022 1.91851 A14 1.90885 -0.00001 -0.00004 -0.00009 -0.00013 1.90872 A15 1.90212 -0.00001 0.00001 0.00001 0.00002 1.90214 A16 1.92001 -0.00002 -0.00004 -0.00011 -0.00016 1.91985 A17 1.96513 -0.00002 -0.00001 -0.00008 -0.00009 1.96504 A18 1.89911 0.00000 0.00000 0.00005 0.00005 1.89916 A19 1.90122 -0.00003 -0.00007 -0.00014 -0.00021 1.90101 A20 1.91484 0.00001 0.00004 0.00004 0.00008 1.91492 A21 1.89331 0.00002 0.00005 0.00011 0.00016 1.89347 A22 1.88876 0.00001 -0.00001 0.00002 0.00000 1.88877 A23 1.78481 0.00296 -0.00004 -0.00009 -0.00013 1.78468 D1 1.86455 0.00062 -0.00042 -0.00104 -0.00146 1.86308 D2 -2.24445 0.00003 -0.00027 -0.00114 -0.00141 -2.24585 D3 -0.14023 -0.00065 -0.00034 -0.00119 -0.00153 -0.14175 D4 1.64352 -0.00010 0.00028 -0.00052 -0.00024 1.64328 D5 -0.66449 -0.00010 0.00000 -0.00021 -0.00021 -0.66470 D6 -0.50703 0.00000 0.00014 -0.00066 -0.00052 -0.50755 D7 -2.81505 0.00000 -0.00013 -0.00035 -0.00048 -2.81553 D8 -2.61358 0.00009 0.00018 -0.00043 -0.00025 -2.61383 D9 1.36159 0.00010 -0.00010 -0.00012 -0.00021 1.36138 D10 1.10544 -0.00001 -0.00002 -0.00032 -0.00034 1.10510 D11 -3.08988 -0.00002 -0.00009 -0.00038 -0.00047 -3.09034 D12 -0.97349 -0.00002 -0.00010 -0.00038 -0.00048 -0.97397 D13 -2.98161 -0.00053 0.00014 -0.00019 -0.00005 -2.98166 D14 -0.89374 -0.00054 0.00007 -0.00025 -0.00018 -0.89393 D15 1.22264 -0.00054 0.00006 -0.00026 -0.00020 1.22244 D16 -0.94667 0.00055 0.00009 -0.00034 -0.00025 -0.94692 D17 1.14120 0.00055 0.00001 -0.00039 -0.00038 1.14082 D18 -3.02560 0.00055 0.00001 -0.00040 -0.00039 -3.02600 D19 2.43732 0.00026 0.00041 0.00021 0.00063 2.43795 D20 0.33177 0.00017 0.00040 0.00003 0.00043 0.33220 D21 -1.77218 0.00021 0.00037 0.00035 0.00072 -1.77146 D22 1.12726 -0.00001 -0.00042 -0.00114 -0.00156 1.12570 D23 -3.02924 0.00000 -0.00037 -0.00111 -0.00148 -3.03072 D24 -0.97368 -0.00001 -0.00042 -0.00114 -0.00156 -0.97524 D25 -1.18935 -0.00001 -0.00064 -0.00092 -0.00155 -1.19090 D26 0.93734 -0.00001 -0.00059 -0.00088 -0.00147 0.93586 D27 2.99290 -0.00001 -0.00064 -0.00092 -0.00156 2.99134 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002879 0.001800 NO RMS Displacement 0.000767 0.001200 YES Predicted change in Energy=-1.003533D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.442082 0.014998 -0.014905 2 8 0 -0.352250 0.835159 1.141379 3 7 0 0.737032 -0.779147 -0.248876 4 1 0 0.681402 -1.702706 0.139312 5 6 0 -1.677799 -0.853334 0.095702 6 1 0 -2.547777 -0.213296 0.107338 7 1 0 -1.736370 -1.522678 -0.751904 8 1 0 -1.647296 -1.422422 1.015074 9 6 0 2.022350 -0.119578 0.048188 10 1 0 2.136045 0.115675 1.099104 11 1 0 2.828210 -0.766752 -0.270083 12 1 0 2.083660 0.800526 -0.517996 13 8 0 -0.516949 0.892680 -1.137753 14 1 0 0.045809 0.446318 -1.785026 15 1 0 -0.235982 1.753472 0.861792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420468 0.000000 3 N 1.440735 2.392766 0.000000 4 H 2.058277 2.917762 1.003367 0.000000 5 C 1.514342 2.387788 2.440419 2.507820 0.000000 6 H 2.121559 2.643641 3.352170 3.556256 1.080114 7 H 2.140746 3.325613 2.631272 2.583079 1.081613 8 H 2.139994 2.605719 2.774237 2.503667 1.081683 9 C 2.468910 2.783041 1.474897 2.076714 3.772500 10 H 2.810319 2.590570 2.138923 2.518670 4.060936 11 H 3.372100 3.830623 2.091322 2.377478 4.521660 12 H 2.692495 2.947607 2.093132 2.943561 4.154570 13 O 1.427136 2.285799 2.271030 3.130969 2.432601 14 H 1.886107 2.978841 2.083101 2.953871 2.863050 15 H 1.957900 0.966947 2.931639 3.648115 3.075902 6 7 8 9 10 6 H 0.000000 7 H 1.763848 0.000000 8 H 1.759784 1.772060 0.000000 9 C 4.571470 4.091065 4.012303 0.000000 10 H 4.798959 4.594130 4.084907 1.082911 0.000000 11 H 5.417563 4.651770 4.702306 1.081453 1.769871 12 H 4.782163 4.477122 4.605631 1.082088 1.756923 13 O 2.626346 2.733097 3.357387 2.979793 3.556071 14 H 3.277624 2.849640 3.768203 2.754564 3.577236 15 H 3.127582 3.948207 3.478736 3.044723 2.892268 11 12 13 14 15 11 H 0.000000 12 H 1.752762 0.000000 13 O 3.833621 2.675025 0.000000 14 H 3.392395 2.425626 0.966901 0.000000 15 H 4.125766 2.862283 2.195014 2.965419 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426418 -0.019812 0.000001 2 8 0 -0.334012 -0.950471 -1.069140 3 7 0 0.741805 0.811607 0.140417 4 1 0 0.667658 1.690570 -0.337779 5 6 0 -1.676990 0.814181 -0.183733 6 1 0 -2.536570 0.163085 -0.121740 7 1 0 -1.738551 1.564282 0.593083 8 1 0 -1.664189 1.288477 -1.155802 9 6 0 2.034827 0.145117 -0.102908 10 1 0 2.142602 -0.192716 -1.126113 11 1 0 2.833016 0.833126 0.140149 12 1 0 2.116240 -0.712451 0.551969 13 8 0 -0.476704 -0.781349 1.205923 14 1 0 0.084713 -0.263766 1.799065 15 1 0 -0.200327 -1.834201 -0.700174 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9192590 2.8329409 2.7745861 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.6278545749 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.01D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000241 -0.000012 -0.000022 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4322870. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.220187275 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005550 0.000076207 -0.000008815 2 8 -0.000006761 -0.000012900 -0.000011465 3 7 0.004056291 -0.007241227 0.009043788 4 1 0.000008229 -0.000001731 -0.000004583 5 6 -0.000016080 -0.000010213 0.000012094 6 1 -0.000003610 -0.000000815 0.000002188 7 1 0.000004611 0.000002547 -0.000002567 8 1 -0.000001112 -0.000002887 0.000000231 9 6 0.000011869 0.000014964 -0.000006310 10 1 -0.000004293 -0.000003387 -0.000000669 11 1 -0.000005166 -0.000001816 0.000003143 12 1 0.000011798 0.000003692 -0.000002274 13 8 0.000005042 -0.000036748 0.000008289 14 1 -0.004065436 0.007220172 -0.009038877 15 1 -0.000000930 -0.000005857 0.000005828 ------------------------------------------------------------------- Cartesian Forces: Max 0.009043788 RMS 0.002586495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010581914 RMS 0.001412563 Search for a local minimum. Step number 5 out of a maximum of 100 on scan point 4 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.09D-07 DEPred=-1.00D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 4.88D-03 DXMaxT set to 7.28D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00204 0.00363 0.00501 0.00526 0.01517 Eigenvalues --- 0.02084 0.05864 0.05930 0.06532 0.07511 Eigenvalues --- 0.07682 0.09800 0.12259 0.13349 0.15755 Eigenvalues --- 0.16061 0.16150 0.16359 0.16764 0.17374 Eigenvalues --- 0.18343 0.20531 0.23989 0.26588 0.31542 Eigenvalues --- 0.34112 0.35129 0.35701 0.35800 0.35837 Eigenvalues --- 0.36169 0.36488 0.37959 0.40511 0.43707 Eigenvalues --- 0.48548 0.54136 0.567651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.10971723D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10321 -0.08260 -0.03941 0.01879 Iteration 1 RMS(Cart)= 0.00026055 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68429 -0.00002 -0.00006 -0.00003 -0.00009 2.68420 R2 2.72260 0.00082 0.00004 0.00003 0.00006 2.72266 R3 2.86169 0.00002 0.00000 0.00006 0.00006 2.86175 R4 2.69690 0.00158 -0.00003 -0.00003 -0.00006 2.69684 R5 1.82727 -0.00001 0.00000 -0.00001 -0.00001 1.82725 R6 1.89609 0.00000 0.00001 -0.00001 0.00000 1.89609 R7 2.78715 0.00002 0.00002 0.00003 0.00006 2.78721 R8 3.93649 0.01058 0.00000 0.00000 0.00000 3.93649 R9 2.04112 0.00000 0.00000 0.00000 0.00001 2.04113 R10 2.04395 0.00000 0.00001 0.00000 0.00000 2.04396 R11 2.04408 0.00000 0.00000 0.00001 0.00000 2.04409 R12 2.04640 0.00000 -0.00001 0.00000 -0.00001 2.04639 R13 2.04365 0.00000 0.00000 -0.00001 -0.00001 2.04364 R14 2.04485 0.00000 0.00000 0.00002 0.00002 2.04487 R15 1.82718 0.00005 -0.00001 -0.00001 -0.00002 1.82716 A1 1.98089 -0.00038 0.00004 -0.00001 0.00004 1.98093 A2 1.89993 0.00039 0.00000 -0.00004 -0.00004 1.89990 A3 1.86365 -0.00037 0.00000 0.00009 0.00009 1.86373 A4 1.94295 -0.00045 -0.00003 -0.00003 -0.00006 1.94289 A5 1.82777 0.00138 -0.00001 0.00001 -0.00001 1.82776 A6 1.94690 -0.00056 0.00000 -0.00001 -0.00001 1.94689 A7 1.89714 0.00001 0.00002 0.00006 0.00007 1.89722 A8 1.98140 0.00000 -0.00002 0.00009 0.00006 1.98146 A9 2.01973 0.00000 -0.00001 0.00004 0.00003 2.01976 A10 1.96278 -0.00001 -0.00001 0.00000 0.00000 1.96277 A11 1.89469 0.00001 0.00001 0.00003 0.00005 1.89474 A12 1.91962 -0.00001 -0.00001 -0.00007 -0.00008 1.91954 A13 1.91851 0.00000 0.00004 0.00002 0.00006 1.91856 A14 1.90872 0.00000 -0.00002 0.00001 -0.00001 1.90871 A15 1.90214 0.00000 0.00001 0.00000 0.00000 1.90214 A16 1.91985 0.00000 -0.00002 0.00001 -0.00002 1.91983 A17 1.96504 -0.00001 -0.00002 -0.00005 -0.00007 1.96497 A18 1.89916 -0.00001 0.00001 -0.00007 -0.00006 1.89910 A19 1.90101 0.00002 -0.00004 0.00016 0.00012 1.90113 A20 1.91492 0.00000 0.00002 -0.00003 -0.00001 1.91491 A21 1.89347 0.00000 0.00003 0.00001 0.00004 1.89351 A22 1.88877 0.00000 0.00000 -0.00002 -0.00002 1.88875 A23 1.78468 0.00300 0.00002 0.00004 0.00006 1.78474 D1 1.86308 0.00061 -0.00027 0.00016 -0.00012 1.86297 D2 -2.24585 0.00003 -0.00028 0.00008 -0.00020 -2.24606 D3 -0.14175 -0.00064 -0.00028 0.00010 -0.00018 -0.14193 D4 1.64328 -0.00011 -0.00021 0.00014 -0.00007 1.64321 D5 -0.66470 -0.00011 -0.00017 0.00001 -0.00016 -0.66486 D6 -0.50755 0.00002 -0.00022 0.00022 0.00000 -0.50755 D7 -2.81553 0.00002 -0.00018 0.00009 -0.00009 -2.81562 D8 -2.61383 0.00009 -0.00020 0.00025 0.00005 -2.61378 D9 1.36138 0.00009 -0.00016 0.00012 -0.00004 1.36134 D10 1.10510 0.00000 -0.00005 -0.00010 -0.00014 1.10496 D11 -3.09034 0.00000 -0.00007 -0.00010 -0.00018 -3.09052 D12 -0.97397 -0.00001 -0.00008 -0.00012 -0.00021 -0.97418 D13 -2.98166 -0.00054 -0.00001 -0.00016 -0.00017 -2.98183 D14 -0.89393 -0.00054 -0.00003 -0.00017 -0.00020 -0.89412 D15 1.22244 -0.00054 -0.00005 -0.00019 -0.00023 1.22221 D16 -0.94692 0.00054 -0.00005 -0.00017 -0.00022 -0.94714 D17 1.14082 0.00054 -0.00007 -0.00018 -0.00025 1.14057 D18 -3.02600 0.00054 -0.00008 -0.00020 -0.00029 -3.02628 D19 2.43795 0.00027 0.00005 -0.00015 -0.00010 2.43785 D20 0.33220 0.00019 0.00001 -0.00019 -0.00018 0.33202 D21 -1.77146 0.00019 0.00005 -0.00015 -0.00009 -1.77155 D22 1.12570 0.00000 -0.00010 -0.00034 -0.00045 1.12526 D23 -3.03072 0.00000 -0.00008 -0.00047 -0.00055 -3.03127 D24 -0.97524 0.00000 -0.00010 -0.00044 -0.00054 -0.97578 D25 -1.19090 0.00000 -0.00005 -0.00051 -0.00057 -1.19147 D26 0.93586 -0.00001 -0.00003 -0.00064 -0.00067 0.93519 D27 2.99134 -0.00001 -0.00005 -0.00061 -0.00065 2.99068 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000939 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-1.534081D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4205 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4407 -DE/DX = 0.0008 ! ! R3 R(1,5) 1.5143 -DE/DX = 0.0 ! ! R4 R(1,13) 1.4271 -DE/DX = 0.0016 ! ! R5 R(2,15) 0.9669 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0034 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4749 -DE/DX = 0.0 ! ! R8 R(3,14) 2.0831 -DE/DX = 0.0106 ! ! R9 R(5,6) 1.0801 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0816 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0817 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0829 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0815 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0821 -DE/DX = 0.0 ! ! R15 R(13,14) 0.9669 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.4968 -DE/DX = -0.0004 ! ! A2 A(2,1,5) 108.8582 -DE/DX = 0.0004 ! ! A3 A(2,1,13) 106.7791 -DE/DX = -0.0004 ! ! A4 A(3,1,5) 111.3231 -DE/DX = -0.0005 ! ! A5 A(3,1,13) 104.7234 -DE/DX = 0.0014 ! ! A6 A(5,1,13) 111.5492 -DE/DX = -0.0006 ! ! A7 A(1,2,15) 108.6983 -DE/DX = 0.0 ! ! A8 A(1,3,4) 113.5257 -DE/DX = 0.0 ! ! A9 A(1,3,9) 115.7222 -DE/DX = 0.0 ! ! A10 A(4,3,9) 112.4589 -DE/DX = 0.0 ! ! A11 A(1,5,6) 108.5578 -DE/DX = 0.0 ! ! A12 A(1,5,7) 109.9864 -DE/DX = 0.0 ! ! A13 A(1,5,8) 109.9223 -DE/DX = 0.0 ! ! A14 A(6,5,7) 109.3616 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.9846 -DE/DX = 0.0 ! ! A16 A(7,5,8) 109.9993 -DE/DX = 0.0 ! ! A17 A(3,9,10) 112.5883 -DE/DX = 0.0 ! ! A18 A(3,9,11) 108.8136 -DE/DX = 0.0 ! ! A19 A(3,9,12) 108.9197 -DE/DX = 0.0 ! ! A20 A(10,9,11) 109.717 -DE/DX = 0.0 ! ! A21 A(10,9,12) 108.4879 -DE/DX = 0.0 ! ! A22 A(11,9,12) 108.2184 -DE/DX = 0.0 ! ! A23 A(1,13,14) 102.2546 -DE/DX = 0.003 ! ! D1 D(3,1,2,15) 106.7469 -DE/DX = 0.0006 ! ! D2 D(5,1,2,15) -128.6779 -DE/DX = 0.0 ! ! D3 D(13,1,2,15) -8.1217 -DE/DX = -0.0006 ! ! D4 D(2,1,3,4) 94.1529 -DE/DX = -0.0001 ! ! D5 D(2,1,3,9) -38.0845 -DE/DX = -0.0001 ! ! D6 D(5,1,3,4) -29.0807 -DE/DX = 0.0 ! ! D7 D(5,1,3,9) -161.3181 -DE/DX = 0.0 ! ! D8 D(13,1,3,4) -149.7615 -DE/DX = 0.0001 ! ! D9 D(13,1,3,9) 78.0011 -DE/DX = 0.0001 ! ! D10 D(2,1,5,6) 63.3177 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) -177.0637 -DE/DX = 0.0 ! ! D12 D(2,1,5,8) -55.8046 -DE/DX = 0.0 ! ! D13 D(3,1,5,6) -170.8368 -DE/DX = -0.0005 ! ! D14 D(3,1,5,7) -51.2182 -DE/DX = -0.0005 ! ! D15 D(3,1,5,8) 70.0409 -DE/DX = -0.0005 ! ! D16 D(13,1,5,6) -54.2545 -DE/DX = 0.0005 ! ! D17 D(13,1,5,7) 65.3641 -DE/DX = 0.0005 ! ! D18 D(13,1,5,8) -173.3768 -DE/DX = 0.0005 ! ! D19 D(2,1,13,14) 139.6841 -DE/DX = 0.0003 ! ! D20 D(3,1,13,14) 19.0337 -DE/DX = 0.0002 ! ! D21 D(5,1,13,14) -101.497 -DE/DX = 0.0002 ! ! D22 D(1,3,9,10) 64.498 -DE/DX = 0.0 ! ! D23 D(1,3,9,11) -173.6474 -DE/DX = 0.0 ! ! D24 D(1,3,9,12) -55.8773 -DE/DX = 0.0 ! ! D25 D(4,3,9,10) -68.2337 -DE/DX = 0.0 ! ! D26 D(4,3,9,11) 53.6209 -DE/DX = 0.0 ! ! D27 D(4,3,9,12) 171.3911 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02090376 RMS(Int)= 0.00867064 Iteration 2 RMS(Cart)= 0.00027057 RMS(Int)= 0.00866736 Iteration 3 RMS(Cart)= 0.00000713 RMS(Int)= 0.00866736 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00866736 Iteration 1 RMS(Cart)= 0.00284656 RMS(Int)= 0.00118666 Iteration 2 RMS(Cart)= 0.00038963 RMS(Int)= 0.00125483 Iteration 3 RMS(Cart)= 0.00005336 RMS(Int)= 0.00127410 Iteration 4 RMS(Cart)= 0.00000731 RMS(Int)= 0.00127691 Iteration 5 RMS(Cart)= 0.00000100 RMS(Int)= 0.00127729 Iteration 6 RMS(Cart)= 0.00000014 RMS(Int)= 0.00127735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.442670 0.014636 -0.015020 2 8 0 -0.358811 0.830510 1.144681 3 7 0 0.731597 -0.770406 -0.259001 4 1 0 0.679943 -1.697352 0.121590 5 6 0 -1.682517 -0.847971 0.094594 6 1 0 -2.549574 -0.203957 0.105216 7 1 0 -1.743288 -1.517203 -0.752947 8 1 0 -1.655571 -1.417032 1.014097 9 6 0 2.016399 -0.109956 0.038496 10 1 0 2.133389 0.117192 1.090826 11 1 0 2.822627 -0.752625 -0.287850 12 1 0 2.073436 0.814757 -0.520597 13 8 0 -0.492991 0.879200 -1.130176 14 1 0 0.084886 0.389544 -1.731743 15 1 0 -0.238849 1.749577 0.869181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420419 0.000000 3 N 1.433430 2.392122 0.000000 4 H 2.051785 2.918186 1.003367 0.000000 5 C 1.514374 2.381634 2.441105 2.510656 0.000000 6 H 2.121623 2.636296 3.349568 3.558128 1.080118 7 H 2.140718 3.321074 2.631871 2.582502 1.081615 8 H 2.140066 2.598093 2.781632 2.515904 1.081685 9 C 2.462804 2.783836 1.474928 2.076738 3.772240 10 H 2.805262 2.592833 2.138898 2.518828 4.060192 11 H 3.365306 3.831450 2.091304 2.377234 4.522353 12 H 2.688232 2.947749 2.093252 2.943623 4.153349 13 O 1.411941 2.279332 2.231539 3.095369 2.428612 14 H 1.834668 2.943660 1.983101 2.853781 2.826777 15 H 1.957900 0.966941 2.926580 3.644775 3.071061 6 7 8 9 10 6 H 0.000000 7 H 1.763847 0.000000 8 H 1.759789 1.772054 0.000000 9 C 4.567428 4.091695 4.017911 0.000000 10 H 4.796323 4.593406 4.088515 1.082904 0.000000 11 H 5.414432 4.652792 4.710707 1.081447 1.769853 12 H 4.775106 4.478773 4.608867 1.082097 1.756951 13 O 2.632291 2.729156 3.349953 2.939603 3.522979 14 H 3.266044 2.817081 3.719213 2.667206 3.498205 15 H 3.120799 3.945439 3.472105 3.038757 2.888135 11 12 13 14 15 11 H 0.000000 12 H 1.752753 0.000000 13 O 3.790209 2.638615 0.000000 14 H 3.299181 2.366857 0.967258 0.000000 15 H 4.119753 2.855176 2.195353 2.952846 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427494 -0.022119 0.007032 2 8 0 -0.347896 -1.053631 -0.966230 3 7 0 0.731830 0.819387 0.057607 4 1 0 0.649195 1.649095 -0.500515 5 6 0 -1.690383 0.775540 -0.242320 6 1 0 -2.541236 0.125426 -0.100701 7 1 0 -1.749849 1.600856 0.454249 8 1 0 -1.696945 1.147508 -1.258016 9 6 0 2.026055 0.138321 -0.133554 10 1 0 2.126432 -0.294370 -1.121170 11 1 0 2.822800 0.849689 0.035801 12 1 0 2.117776 -0.653029 0.598762 13 8 0 -0.432843 -0.644374 1.274450 14 1 0 0.145269 -0.031799 1.749978 15 1 0 -0.199402 -1.895489 -0.514346 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9789012 2.8527164 2.7908296 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.6623600206 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 9.89D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998677 0.050858 -0.006835 -0.003350 Ang= 5.90 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322927. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.216972838 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005724260 0.000509670 0.010211813 2 8 0.000834041 0.000039693 0.001461969 3 7 0.009173115 -0.015347485 0.012675769 4 1 0.000909897 -0.000340042 0.000082397 5 6 0.000472771 -0.001103696 -0.000341230 6 1 0.000109045 0.000077666 -0.000025606 7 1 -0.000197794 -0.000151206 -0.000082279 8 1 -0.000064162 -0.000030161 -0.000018451 9 6 0.000892850 0.000167563 0.000338691 10 1 -0.000130446 -0.000073493 -0.000036550 11 1 -0.000099674 -0.000029157 0.000035498 12 1 -0.000013726 -0.000087561 0.000118536 13 8 -0.001888896 0.004720843 -0.008567741 14 1 -0.004481321 0.011716410 -0.015874483 15 1 0.000208561 -0.000069045 0.000021668 ------------------------------------------------------------------- Cartesian Forces: Max 0.015874483 RMS 0.005017243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018985153 RMS 0.002920337 Search for a local minimum. Step number 1 out of a maximum of 100 on scan point 5 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00203 0.00363 0.00502 0.00527 0.01516 Eigenvalues --- 0.02084 0.05864 0.05930 0.06499 0.07510 Eigenvalues --- 0.07683 0.09819 0.12279 0.13357 0.15757 Eigenvalues --- 0.16062 0.16143 0.16360 0.16770 0.17366 Eigenvalues --- 0.18348 0.20468 0.24010 0.26575 0.31549 Eigenvalues --- 0.34121 0.35137 0.35701 0.35800 0.35837 Eigenvalues --- 0.36170 0.36488 0.37963 0.40509 0.43713 Eigenvalues --- 0.48540 0.54117 0.566601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.92049338D-04 EMin= 2.03454896D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02208984 RMS(Int)= 0.00052742 Iteration 2 RMS(Cart)= 0.00047768 RMS(Int)= 0.00013520 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00013520 Iteration 1 RMS(Cart)= 0.00004386 RMS(Int)= 0.00001809 Iteration 2 RMS(Cart)= 0.00000591 RMS(Int)= 0.00001911 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00001940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68420 0.00126 0.00000 -0.00216 -0.00216 2.68204 R2 2.70879 0.00639 0.00000 0.02095 0.02074 2.72953 R3 2.86175 0.00039 0.00000 -0.00225 -0.00225 2.85951 R4 2.66818 0.01144 0.00000 0.02742 0.02698 2.69516 R5 1.82725 -0.00005 0.00000 0.00013 0.00013 1.82738 R6 1.89609 0.00030 0.00000 0.00112 0.00112 1.89721 R7 2.78721 0.00065 0.00000 0.00311 0.00311 2.79032 R8 3.74752 0.01899 0.00000 0.00000 0.00000 3.74752 R9 2.04113 -0.00004 0.00000 0.00011 0.00011 2.04124 R10 2.04396 0.00017 0.00000 -0.00026 -0.00026 2.04370 R11 2.04409 0.00000 0.00000 0.00008 0.00008 2.04416 R12 2.04639 -0.00007 0.00000 -0.00054 -0.00054 2.04585 R13 2.04364 -0.00007 0.00000 -0.00019 -0.00019 2.04345 R14 2.04487 -0.00014 0.00000 0.00017 0.00017 2.04504 R15 1.82785 0.00182 0.00000 0.00383 0.00385 1.83170 A1 1.98797 -0.00033 0.00000 -0.00470 -0.00458 1.98339 A2 1.89275 0.00078 0.00000 0.01027 0.01016 1.90291 A3 1.87049 0.00061 0.00000 0.00803 0.00814 1.87863 A4 1.95094 -0.00104 0.00000 -0.00376 -0.00365 1.94729 A5 1.80299 0.00037 0.00000 -0.00462 -0.00503 1.79796 A6 1.95711 -0.00038 0.00000 -0.00582 -0.00572 1.95139 A7 1.89721 0.00001 0.00000 -0.00007 -0.00007 1.89715 A8 1.98146 0.00078 0.00000 0.00041 0.00036 1.98182 A9 2.01976 -0.00007 0.00000 -0.00331 -0.00334 2.01642 A10 1.96277 -0.00080 0.00000 -0.00796 -0.00798 1.95479 A11 1.89474 -0.00027 0.00000 -0.00025 -0.00025 1.89448 A12 1.91954 0.00031 0.00000 -0.00083 -0.00083 1.91871 A13 1.91856 0.00010 0.00000 0.00070 0.00070 1.91926 A14 1.90871 -0.00005 0.00000 -0.00123 -0.00123 1.90748 A15 1.90214 0.00004 0.00000 0.00014 0.00014 1.90229 A16 1.91983 -0.00013 0.00000 0.00145 0.00145 1.92128 A17 1.96497 -0.00021 0.00000 -0.00007 -0.00007 1.96490 A18 1.89910 -0.00007 0.00000 -0.00154 -0.00154 1.89755 A19 1.90113 0.00009 0.00000 0.00092 0.00092 1.90205 A20 1.91491 0.00009 0.00000 0.00111 0.00111 1.91602 A21 1.89351 0.00004 0.00000 -0.00026 -0.00026 1.89325 A22 1.88875 0.00007 0.00000 -0.00015 -0.00015 1.88860 A23 1.73142 0.00264 0.00000 0.00286 0.00203 1.73345 D1 1.85222 0.00043 0.00000 -0.01287 -0.01304 1.83918 D2 -2.24673 -0.00057 0.00000 -0.01320 -0.01325 -2.25998 D3 -0.13051 -0.00023 0.00000 -0.00972 -0.00950 -0.14001 D4 1.64511 -0.00038 0.00000 0.02683 0.02686 1.67197 D5 -0.66295 0.00008 0.00000 0.04183 0.04187 -0.62108 D6 -0.50781 -0.00034 0.00000 0.01970 0.01969 -0.48811 D7 -2.81587 0.00012 0.00000 0.03470 0.03470 -2.78117 D8 -2.61544 0.00042 0.00000 0.03137 0.03134 -2.58410 D9 1.35968 0.00088 0.00000 0.04637 0.04635 1.40604 D10 1.10508 0.00053 0.00000 0.00510 0.00510 1.11018 D11 -3.09039 0.00049 0.00000 0.00295 0.00295 -3.08744 D12 -0.97406 0.00059 0.00000 0.00466 0.00466 -0.96939 D13 -2.97222 -0.00006 0.00000 0.00399 0.00413 -2.96809 D14 -0.88452 -0.00010 0.00000 0.00185 0.00198 -0.88253 D15 1.23182 -0.00001 0.00000 0.00356 0.00370 1.23552 D16 -0.95688 -0.00050 0.00000 -0.00791 -0.00805 -0.96493 D17 1.13083 -0.00054 0.00000 -0.01006 -0.01020 1.12064 D18 -3.03602 -0.00044 0.00000 -0.00834 -0.00848 -3.04450 D19 2.43294 -0.00097 0.00000 -0.07710 -0.07717 2.35577 D20 0.32831 -0.00105 0.00000 -0.07310 -0.07312 0.25519 D21 -1.77513 0.00016 0.00000 -0.06279 -0.06285 -1.83797 D22 1.12526 0.00016 0.00000 -0.00280 -0.00278 1.12247 D23 -3.03127 0.00009 0.00000 -0.00252 -0.00250 -3.03377 D24 -0.97578 0.00018 0.00000 -0.00305 -0.00304 -0.97882 D25 -1.19147 -0.00011 0.00000 0.00819 0.00817 -1.18330 D26 0.93519 -0.00019 0.00000 0.00846 0.00845 0.94364 D27 2.99068 -0.00010 0.00000 0.00793 0.00791 2.99860 Item Value Threshold Converged? Maximum Force 0.008559 0.000450 NO RMS Force 0.001462 0.000300 NO Maximum Displacement 0.061911 0.001800 NO RMS Displacement 0.022072 0.001200 NO Predicted change in Energy=-3.472422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.451847 0.018565 -0.019351 2 8 0 -0.348685 0.842641 1.131562 3 7 0 0.731707 -0.768587 -0.276059 4 1 0 0.681117 -1.700989 0.092730 5 6 0 -1.682842 -0.852419 0.106230 6 1 0 -2.554746 -0.214957 0.120481 7 1 0 -1.746044 -1.525393 -0.737990 8 1 0 -1.643849 -1.416250 1.028565 9 6 0 2.014496 -0.113810 0.049496 10 1 0 2.120707 0.089488 1.107535 11 1 0 2.823154 -0.749575 -0.283957 12 1 0 2.077586 0.823432 -0.487835 13 8 0 -0.522014 0.873942 -1.158429 14 1 0 0.103843 0.414368 -1.738623 15 1 0 -0.224578 1.758459 0.846991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419276 0.000000 3 N 1.444406 2.396810 0.000000 4 H 2.062289 2.934232 1.003962 0.000000 5 C 1.513186 2.388412 2.446061 2.511683 0.000000 6 H 2.120440 2.647168 3.356266 3.560880 1.080175 7 H 2.138971 3.324970 2.631613 2.571389 1.081479 8 H 2.139554 2.605888 2.786535 2.522366 1.081725 9 C 2.470853 2.769529 1.476573 2.073381 3.770818 10 H 2.809438 2.581804 2.140082 2.511586 4.044352 11 H 3.374269 3.820917 2.091549 2.373901 4.524027 12 H 2.695426 2.917123 2.095416 2.942769 4.159592 13 O 1.426216 2.296754 2.246841 3.105349 2.434586 14 H 1.849689 2.937033 1.983101 2.856893 2.863647 15 H 1.956893 0.967008 2.926035 3.654719 3.080900 6 7 8 9 10 6 H 0.000000 7 H 1.763013 0.000000 8 H 1.759959 1.772872 0.000000 9 C 4.570912 4.093210 4.004799 0.000000 10 H 4.788196 4.578818 4.055289 1.082617 0.000000 11 H 5.419520 4.656782 4.703328 1.081349 1.770229 12 H 4.786104 4.494409 4.600514 1.082187 1.756627 13 O 2.636913 2.726139 3.359530 2.978022 3.568464 14 H 3.304604 2.861123 3.750057 2.669632 3.503414 15 H 3.138768 3.951039 3.482252 3.025697 2.890278 11 12 13 14 15 11 H 0.000000 12 H 1.752652 0.000000 13 O 3.819772 2.685175 0.000000 14 H 3.296282 2.372229 0.969294 0.000000 15 H 4.105843 2.820637 2.211910 2.932549 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432905 -0.025489 0.001442 2 8 0 -0.326075 -1.022931 -1.002570 3 7 0 0.735883 0.816451 0.108113 4 1 0 0.659638 1.675566 -0.405743 5 6 0 -1.684654 0.788751 -0.243241 6 1 0 -2.542139 0.140035 -0.139975 7 1 0 -1.752089 1.588224 0.481943 8 1 0 -1.670189 1.196342 -1.245134 9 6 0 2.028756 0.143454 -0.128152 10 1 0 2.125893 -0.226431 -1.140974 11 1 0 2.827159 0.840950 0.084845 12 1 0 2.119773 -0.692874 0.552582 13 8 0 -0.469202 -0.686217 1.264855 14 1 0 0.153588 -0.126233 1.752792 15 1 0 -0.177792 -1.877855 -0.575695 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9286588 2.8345671 2.7833973 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.8591769526 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.00D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 -0.017384 0.005449 0.000643 Ang= -2.09 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322883. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.217299288 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000492756 0.000085129 0.000175677 2 8 0.000061861 -0.000144157 -0.000222681 3 7 0.006081416 -0.010768114 0.013714649 4 1 -0.000083490 -0.000057206 -0.000187079 5 6 0.000021036 0.000030958 0.000059224 6 1 -0.000084409 -0.000021312 0.000019685 7 1 0.000019098 0.000002392 -0.000008846 8 1 -0.000004908 -0.000001450 -0.000027514 9 6 0.000127728 0.000059660 0.000094227 10 1 0.000030947 0.000008513 -0.000017836 11 1 -0.000002529 0.000001696 0.000005789 12 1 0.000058358 -0.000025772 -0.000003343 13 8 0.000477483 -0.000064141 -0.000036119 14 1 -0.006192171 0.010890779 -0.013601490 15 1 -0.000017665 0.000003023 0.000035658 ------------------------------------------------------------------- Cartesian Forces: Max 0.013714649 RMS 0.003897759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015912578 RMS 0.002123680 Search for a local minimum. Step number 2 out of a maximum of 100 on scan point 5 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.26D-04 DEPred=-3.47D-04 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 1.2243D+00 4.7420D-01 Trust test= 9.40D-01 RLast= 1.58D-01 DXMaxT set to 7.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.00361 0.00502 0.00526 0.01639 Eigenvalues --- 0.02090 0.05855 0.05936 0.06499 0.07511 Eigenvalues --- 0.07688 0.09706 0.12206 0.13321 0.15763 Eigenvalues --- 0.16067 0.16151 0.16358 0.16769 0.17325 Eigenvalues --- 0.18347 0.20445 0.23953 0.26649 0.31424 Eigenvalues --- 0.34098 0.34907 0.35702 0.35801 0.35838 Eigenvalues --- 0.36182 0.36488 0.37716 0.40564 0.43799 Eigenvalues --- 0.48557 0.54113 0.566511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.13416196D-05 EMin= 2.03977640D-03 Quartic linear search produced a step of -0.02409. Iteration 1 RMS(Cart)= 0.00462329 RMS(Int)= 0.00001710 Iteration 2 RMS(Cart)= 0.00001748 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68204 -0.00023 0.00005 -0.00106 -0.00101 2.68103 R2 2.72953 0.00133 -0.00050 0.00114 0.00064 2.73017 R3 2.85951 0.00004 0.00005 0.00014 0.00019 2.85970 R4 2.69516 0.00235 -0.00065 0.00104 0.00040 2.69555 R5 1.82738 -0.00001 0.00000 -0.00002 -0.00002 1.82736 R6 1.89721 -0.00001 -0.00003 -0.00005 -0.00008 1.89713 R7 2.79032 0.00022 -0.00007 0.00026 0.00018 2.79050 R8 3.74752 0.01591 0.00000 0.00000 0.00000 3.74752 R9 2.04124 0.00006 0.00000 0.00013 0.00013 2.04137 R10 2.04370 0.00000 0.00001 0.00015 0.00016 2.04386 R11 2.04416 -0.00002 0.00000 -0.00009 -0.00009 2.04407 R12 2.04585 -0.00001 0.00001 -0.00021 -0.00020 2.04565 R13 2.04345 0.00000 0.00000 -0.00004 -0.00004 2.04341 R14 2.04504 -0.00002 0.00000 0.00012 0.00011 2.04515 R15 1.83170 -0.00029 -0.00009 -0.00028 -0.00038 1.83132 A1 1.98339 -0.00069 0.00011 -0.00010 0.00001 1.98340 A2 1.90291 0.00058 -0.00024 0.00060 0.00036 1.90327 A3 1.87863 -0.00046 -0.00020 0.00032 0.00012 1.87875 A4 1.94729 -0.00054 0.00009 0.00027 0.00036 1.94765 A5 1.79796 0.00197 0.00012 -0.00113 -0.00101 1.79695 A6 1.95139 -0.00086 0.00014 -0.00005 0.00008 1.95148 A7 1.89715 0.00006 0.00000 0.00057 0.00057 1.89772 A8 1.98182 -0.00009 -0.00001 0.00141 0.00140 1.98322 A9 2.01642 0.00019 0.00008 0.00163 0.00171 2.01813 A10 1.95479 -0.00003 0.00019 0.00144 0.00163 1.95641 A11 1.89448 0.00011 0.00001 0.00069 0.00070 1.89518 A12 1.91871 -0.00005 0.00002 -0.00026 -0.00024 1.91847 A13 1.91926 0.00000 -0.00002 0.00040 0.00039 1.91965 A14 1.90748 -0.00002 0.00003 -0.00044 -0.00041 1.90707 A15 1.90229 -0.00004 0.00000 -0.00003 -0.00003 1.90226 A16 1.92128 0.00000 -0.00003 -0.00036 -0.00040 1.92088 A17 1.96490 0.00005 0.00000 -0.00014 -0.00014 1.96476 A18 1.89755 -0.00003 0.00004 -0.00060 -0.00056 1.89699 A19 1.90205 0.00006 -0.00002 0.00074 0.00072 1.90276 A20 1.91602 -0.00002 -0.00003 -0.00006 -0.00009 1.91593 A21 1.89325 -0.00003 0.00001 0.00045 0.00046 1.89371 A22 1.88860 -0.00004 0.00000 -0.00039 -0.00039 1.88821 A23 1.73345 0.00452 -0.00005 -0.00056 -0.00060 1.73284 D1 1.83918 0.00084 0.00031 -0.00325 -0.00294 1.83625 D2 -2.25998 0.00009 0.00032 -0.00249 -0.00217 -2.26216 D3 -0.14001 -0.00090 0.00023 -0.00202 -0.00179 -0.14180 D4 1.67197 -0.00005 -0.00065 0.01279 0.01214 1.68411 D5 -0.62108 -0.00012 -0.00101 0.00756 0.00655 -0.61454 D6 -0.48811 0.00012 -0.00047 0.01184 0.01137 -0.47675 D7 -2.78117 0.00006 -0.00084 0.00661 0.00578 -2.77539 D8 -2.58410 0.00025 -0.00075 0.01244 0.01168 -2.57241 D9 1.40604 0.00019 -0.00112 0.00721 0.00609 1.41213 D10 1.11018 0.00004 -0.00012 -0.00117 -0.00130 1.10888 D11 -3.08744 0.00005 -0.00007 -0.00144 -0.00151 -3.08895 D12 -0.96939 0.00002 -0.00011 -0.00180 -0.00191 -0.97130 D13 -2.96809 -0.00081 -0.00010 -0.00066 -0.00076 -2.96885 D14 -0.88253 -0.00080 -0.00005 -0.00092 -0.00097 -0.88350 D15 1.23552 -0.00082 -0.00009 -0.00128 -0.00137 1.23415 D16 -0.96493 0.00076 0.00019 -0.00193 -0.00173 -0.96666 D17 1.12064 0.00078 0.00025 -0.00219 -0.00194 1.11869 D18 -3.04450 0.00075 0.00020 -0.00255 -0.00234 -3.04684 D19 2.35577 0.00050 0.00186 0.00628 0.00814 2.36391 D20 0.25519 0.00050 0.00176 0.00682 0.00858 0.26376 D21 -1.83797 0.00040 0.00151 0.00719 0.00871 -1.82926 D22 1.12247 0.00002 0.00007 -0.00387 -0.00380 1.11868 D23 -3.03377 0.00001 0.00006 -0.00446 -0.00440 -3.03817 D24 -0.97882 -0.00002 0.00007 -0.00485 -0.00478 -0.98359 D25 -1.18330 -0.00001 -0.00020 -0.00900 -0.00920 -1.19249 D26 0.94364 -0.00003 -0.00020 -0.00959 -0.00979 0.93385 D27 2.99860 -0.00005 -0.00019 -0.00998 -0.01018 2.98842 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.020770 0.001800 NO RMS Displacement 0.004622 0.001200 NO Predicted change in Energy=-5.793464D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452185 0.020067 -0.019690 2 8 0 -0.348534 0.844941 1.129949 3 7 0 0.732498 -0.765565 -0.277748 4 1 0 0.680871 -1.701492 0.081739 5 6 0 -1.682126 -0.852328 0.107629 6 1 0 -2.555179 -0.216363 0.123645 7 1 0 -1.745934 -1.524854 -0.737009 8 1 0 -1.641064 -1.417079 1.029256 9 6 0 2.015686 -0.113720 0.052521 10 1 0 2.119000 0.087879 1.111064 11 1 0 2.823661 -0.751312 -0.279028 12 1 0 2.083366 0.823821 -0.483847 13 8 0 -0.524054 0.874358 -1.159738 14 1 0 0.095693 0.410037 -1.742373 15 1 0 -0.223692 1.760523 0.844977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418742 0.000000 3 N 1.444744 2.396658 0.000000 4 H 2.063460 2.939853 1.003920 0.000000 5 C 1.513288 2.388373 2.446722 2.511076 0.000000 6 H 2.121092 2.647319 3.357314 3.560812 1.080245 7 H 2.138952 3.324784 2.632502 2.567281 1.081562 8 H 2.139886 2.607203 2.786848 2.523898 1.081678 9 C 2.472549 2.769371 1.476669 2.074512 3.771258 10 H 2.809660 2.581128 2.139989 2.515864 4.042206 11 H 3.375418 3.820479 2.091212 2.371612 4.523475 12 H 2.700088 2.918718 2.096061 2.943482 4.163922 13 O 1.426425 2.296593 2.246370 3.102920 2.434911 14 H 1.849293 2.938829 1.983101 2.851030 2.859495 15 H 1.956794 0.966998 2.925052 3.658730 3.081834 6 7 8 9 10 6 H 0.000000 7 H 1.762882 0.000000 8 H 1.759959 1.772655 0.000000 9 C 4.572570 4.094440 4.003070 0.000000 10 H 4.787015 4.577554 4.050885 1.082511 0.000000 11 H 5.420354 4.657179 4.699853 1.081329 1.770069 12 H 4.792403 4.499323 4.602444 1.082245 1.756878 13 O 2.638601 2.725419 3.360073 2.982641 3.572230 14 H 3.301746 2.854146 3.746546 2.679988 3.512786 15 H 3.140737 3.951405 3.484258 3.025820 2.890803 11 12 13 14 15 11 H 0.000000 12 H 1.752436 0.000000 13 O 3.824349 2.694071 0.000000 14 H 3.306345 2.388713 0.969095 0.000000 15 H 4.105978 2.822356 2.212327 2.936018 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433223 -0.025934 0.001109 2 8 0 -0.324727 -1.025760 -0.999593 3 7 0 0.736824 0.814617 0.109501 4 1 0 0.660539 1.677815 -0.397377 5 6 0 -1.683396 0.789342 -0.248759 6 1 0 -2.542410 0.142213 -0.147524 7 1 0 -1.752227 1.589739 0.475398 8 1 0 -1.665341 1.196207 -1.250838 9 6 0 2.030123 0.142971 -0.128867 10 1 0 2.125653 -0.227209 -1.141622 11 1 0 2.827672 0.842101 0.081853 12 1 0 2.124525 -0.692531 0.552514 13 8 0 -0.473211 -0.683203 1.266449 14 1 0 0.142859 -0.117562 1.755993 15 1 0 -0.176554 -1.879651 -0.570640 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9271640 2.8328567 2.7818088 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.8179981779 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.00D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001128 0.000713 0.000240 Ang= 0.16 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322883. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.217304353 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029247 0.000098750 -0.000089528 2 8 0.000030362 -0.000060664 -0.000045093 3 7 0.005991167 -0.010913063 0.013568720 4 1 -0.000039841 0.000068402 0.000026209 5 6 0.000012854 -0.000060150 -0.000046670 6 1 0.000019196 0.000012344 0.000013578 7 1 0.000007457 0.000003295 0.000010839 8 1 0.000030224 0.000014547 0.000016808 9 6 -0.000132842 -0.000041166 -0.000039287 10 1 0.000046054 0.000035841 0.000047121 11 1 0.000030801 -0.000014618 0.000006545 12 1 -0.000070152 -0.000049923 0.000015388 13 8 -0.000015411 0.000023865 0.000117775 14 1 -0.005878240 0.010886705 -0.013582900 15 1 -0.000002384 -0.000004166 -0.000019505 ------------------------------------------------------------------- Cartesian Forces: Max 0.013582900 RMS 0.003878027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015904927 RMS 0.002121347 Search for a local minimum. Step number 3 out of a maximum of 100 on scan point 5 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.06D-06 DEPred=-5.79D-06 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 3.37D-02 DXNew= 1.2243D+00 1.0112D-01 Trust test= 8.74D-01 RLast= 3.37D-02 DXMaxT set to 7.28D-01 ITU= 1 1 0 Eigenvalues --- 0.00204 0.00370 0.00493 0.00524 0.01745 Eigenvalues --- 0.02018 0.05876 0.05947 0.06612 0.07514 Eigenvalues --- 0.07683 0.09678 0.12187 0.13240 0.15876 Eigenvalues --- 0.16045 0.16217 0.16358 0.16769 0.17598 Eigenvalues --- 0.18489 0.20403 0.24180 0.26714 0.31465 Eigenvalues --- 0.34109 0.35351 0.35688 0.35805 0.35842 Eigenvalues --- 0.36224 0.36490 0.38357 0.40546 0.43820 Eigenvalues --- 0.48506 0.54140 0.567181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.49422340D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87785 0.12215 Iteration 1 RMS(Cart)= 0.00078027 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68103 -0.00009 0.00012 -0.00021 -0.00009 2.68094 R2 2.73017 0.00106 -0.00008 -0.00001 -0.00009 2.73008 R3 2.85970 -0.00004 -0.00002 -0.00007 -0.00010 2.85960 R4 2.69555 0.00230 -0.00005 -0.00025 -0.00030 2.69525 R5 1.82736 0.00000 0.00000 0.00000 0.00000 1.82736 R6 1.89713 -0.00005 0.00001 -0.00007 -0.00006 1.89708 R7 2.79050 -0.00013 -0.00002 -0.00021 -0.00023 2.79027 R8 3.74752 0.01590 0.00000 0.00000 0.00000 3.74752 R9 2.04137 -0.00001 -0.00002 0.00000 -0.00002 2.04135 R10 2.04386 -0.00001 -0.00002 -0.00003 -0.00004 2.04381 R11 2.04407 0.00001 0.00001 0.00001 0.00002 2.04410 R12 2.04565 0.00006 0.00002 0.00013 0.00015 2.04580 R13 2.04341 0.00003 0.00000 0.00006 0.00007 2.04348 R14 2.04515 -0.00006 -0.00001 -0.00014 -0.00015 2.04500 R15 1.83132 -0.00009 0.00005 -0.00001 0.00004 1.83136 A1 1.98340 -0.00058 0.00000 -0.00021 -0.00022 1.98318 A2 1.90327 0.00065 -0.00004 -0.00001 -0.00006 1.90321 A3 1.87875 -0.00061 -0.00001 0.00000 -0.00001 1.87874 A4 1.94765 -0.00079 -0.00004 -0.00036 -0.00041 1.94725 A5 1.79695 0.00214 0.00012 0.00008 0.00021 1.79716 A6 1.95148 -0.00081 -0.00001 0.00054 0.00053 1.95201 A7 1.89772 -0.00004 -0.00007 -0.00014 -0.00021 1.89751 A8 1.98322 -0.00003 -0.00017 -0.00045 -0.00062 1.98260 A9 2.01813 -0.00006 -0.00021 -0.00016 -0.00037 2.01776 A10 1.95641 0.00005 -0.00020 0.00008 -0.00012 1.95630 A11 1.89518 -0.00002 -0.00009 -0.00002 -0.00011 1.89507 A12 1.91847 0.00001 0.00003 0.00006 0.00009 1.91856 A13 1.91965 -0.00005 -0.00005 -0.00031 -0.00036 1.91929 A14 1.90707 0.00002 0.00005 0.00022 0.00027 1.90734 A15 1.90226 0.00002 0.00000 0.00001 0.00001 1.90227 A16 1.92088 0.00002 0.00005 0.00006 0.00010 1.92099 A17 1.96476 0.00008 0.00002 0.00046 0.00048 1.96524 A18 1.89699 0.00003 0.00007 0.00013 0.00020 1.89719 A19 1.90276 -0.00012 -0.00009 -0.00063 -0.00071 1.90205 A20 1.91593 -0.00003 0.00001 -0.00005 -0.00004 1.91589 A21 1.89371 0.00000 -0.00006 -0.00005 -0.00011 1.89360 A22 1.88821 0.00003 0.00005 0.00012 0.00017 1.88838 A23 1.73284 0.00444 0.00007 -0.00025 -0.00017 1.73267 D1 1.83625 0.00096 0.00036 0.00004 0.00040 1.83664 D2 -2.26216 0.00001 0.00027 -0.00061 -0.00034 -2.26250 D3 -0.14180 -0.00096 0.00022 0.00005 0.00027 -0.14153 D4 1.68411 -0.00018 -0.00148 -0.00087 -0.00235 1.68176 D5 -0.61454 -0.00017 -0.00080 -0.00036 -0.00116 -0.61570 D6 -0.47675 0.00003 -0.00139 -0.00040 -0.00179 -0.47853 D7 -2.77539 0.00003 -0.00071 0.00011 -0.00060 -2.77599 D8 -2.57241 0.00011 -0.00143 -0.00091 -0.00234 -2.57475 D9 1.41213 0.00012 -0.00074 -0.00040 -0.00115 1.41098 D10 1.10888 -0.00001 0.00016 -0.00010 0.00006 1.10895 D11 -3.08895 0.00000 0.00018 0.00019 0.00037 -3.08858 D12 -0.97130 0.00000 0.00023 0.00009 0.00033 -0.97098 D13 -2.96885 -0.00085 0.00009 -0.00064 -0.00055 -2.96940 D14 -0.88350 -0.00083 0.00012 -0.00036 -0.00024 -0.88374 D15 1.23415 -0.00083 0.00017 -0.00045 -0.00029 1.23386 D16 -0.96666 0.00082 0.00021 -0.00043 -0.00022 -0.96687 D17 1.11869 0.00084 0.00024 -0.00015 0.00009 1.11878 D18 -3.04684 0.00084 0.00029 -0.00024 0.00005 -3.04680 D19 2.36391 0.00034 -0.00099 0.00130 0.00031 2.36422 D20 0.26376 0.00020 -0.00105 0.00150 0.00045 0.26422 D21 -1.82926 0.00026 -0.00106 0.00161 0.00055 -1.82872 D22 1.11868 -0.00004 0.00046 -0.00052 -0.00005 1.11862 D23 -3.03817 -0.00001 0.00054 -0.00019 0.00035 -3.03782 D24 -0.98359 -0.00002 0.00058 -0.00032 0.00026 -0.98333 D25 -1.19249 0.00000 0.00112 0.00023 0.00135 -1.19114 D26 0.93385 0.00004 0.00120 0.00056 0.00175 0.93560 D27 2.98842 0.00003 0.00124 0.00043 0.00167 2.99009 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.003505 0.001800 NO RMS Displacement 0.000780 0.001200 YES Predicted change in Energy=-3.523025D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452144 0.020091 -0.019852 2 8 0 -0.348421 0.844368 1.130149 3 7 0 0.732283 -0.765938 -0.277604 4 1 0 0.680353 -1.701158 0.083594 5 6 0 -1.682015 -0.852350 0.107218 6 1 0 -2.555002 -0.216318 0.123573 7 1 0 -1.745803 -1.524762 -0.737483 8 1 0 -1.640642 -1.417129 1.028830 9 6 0 2.015288 -0.113803 0.052246 10 1 0 2.119031 0.088718 1.110654 11 1 0 2.823505 -0.751219 -0.279171 12 1 0 2.082047 0.823348 -0.484756 13 8 0 -0.523321 0.874846 -1.159396 14 1 0 0.096185 0.410227 -1.742085 15 1 0 -0.223339 1.759994 0.845428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418694 0.000000 3 N 1.444696 2.396409 0.000000 4 H 2.062994 2.938256 1.003890 0.000000 5 C 1.513236 2.388245 2.446302 2.510341 0.000000 6 H 2.120960 2.647121 3.356974 3.560038 1.080237 7 H 2.138952 3.324680 2.632150 2.567394 1.081538 8 H 2.139594 2.606620 2.785963 2.522134 1.081691 9 C 2.472114 2.768950 1.476545 2.074303 3.770746 10 H 2.809573 2.580641 2.140273 2.515612 4.042332 11 H 3.375210 3.820104 2.091274 2.372147 4.523189 12 H 2.698793 2.918139 2.095378 2.942941 4.162519 13 O 1.426266 2.296418 2.246392 3.103168 2.435178 14 H 1.849042 2.938686 1.983101 2.851719 2.859374 15 H 1.956611 0.966997 2.924850 3.657406 3.081726 6 7 8 9 10 6 H 0.000000 7 H 1.763022 0.000000 8 H 1.759969 1.772711 0.000000 9 C 4.571997 4.093933 4.002274 0.000000 10 H 4.786854 4.577759 4.050854 1.082592 0.000000 11 H 5.420024 4.656930 4.699246 1.081365 1.770139 12 H 4.790950 4.497770 4.600989 1.082165 1.756811 13 O 2.639011 2.725911 3.360043 2.981618 3.571156 14 H 3.301823 2.854177 3.746167 2.679027 3.511893 15 H 3.140627 3.951345 3.483747 3.025178 2.889672 11 12 13 14 15 11 H 0.000000 12 H 1.752509 0.000000 13 O 3.823628 2.691791 0.000000 14 H 3.305654 2.386460 0.969116 0.000000 15 H 4.105383 2.821613 2.211967 2.935846 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433245 -0.026035 0.001310 2 8 0 -0.324725 -1.023942 -1.001237 3 7 0 0.736471 0.814810 0.110351 4 1 0 0.659735 1.677717 -0.396896 5 6 0 -1.683451 0.789554 -0.247043 6 1 0 -2.542329 0.142085 -0.146917 7 1 0 -1.752243 1.588844 0.478305 8 1 0 -1.665248 1.197837 -1.248556 9 6 0 2.029631 0.143391 -0.128639 10 1 0 2.125521 -0.226262 -1.141638 11 1 0 2.827386 0.842115 0.082840 12 1 0 2.123274 -0.692569 0.552156 13 8 0 -0.472317 -0.685578 1.265316 14 1 0 0.143515 -0.120256 1.755570 15 1 0 -0.176181 -1.878488 -0.573723 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9273723 2.8336797 2.7826571 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.8414526267 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.00D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000792 -0.000091 -0.000081 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=4322883. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.217304692 A.U. after 8 cycles NFock= 8 Conv=0.15D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024838 0.000018890 0.000037778 2 8 -0.000004453 0.000010035 -0.000026704 3 7 0.005959289 -0.010945303 0.013602861 4 1 -0.000012792 0.000002179 -0.000003519 5 6 -0.000009716 -0.000000448 -0.000024961 6 1 -0.000010259 -0.000010410 0.000004611 7 1 -0.000003715 0.000001016 0.000004210 8 1 0.000005657 0.000006433 0.000002061 9 6 -0.000032630 -0.000001603 -0.000037904 10 1 -0.000001326 -0.000006669 0.000000088 11 1 0.000005523 0.000004188 0.000006339 12 1 0.000014816 0.000009189 0.000004508 13 8 0.000008850 -0.000018338 0.000037833 14 1 -0.005892968 0.010920299 -0.013619497 15 1 -0.000001437 0.000010543 0.000012297 ------------------------------------------------------------------- Cartesian Forces: Max 0.013619497 RMS 0.003886818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015930581 RMS 0.002124383 Search for a local minimum. Step number 4 out of a maximum of 100 on scan point 5 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.39D-07 DEPred=-3.52D-07 R= 9.62D-01 Trust test= 9.62D-01 RLast= 5.41D-03 DXMaxT set to 7.28D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00204 0.00360 0.00482 0.00524 0.01745 Eigenvalues --- 0.02053 0.05849 0.05884 0.07092 0.07510 Eigenvalues --- 0.07770 0.09644 0.12080 0.12396 0.15615 Eigenvalues --- 0.16083 0.16316 0.16690 0.16876 0.17671 Eigenvalues --- 0.19248 0.20606 0.24722 0.26876 0.31368 Eigenvalues --- 0.34102 0.35471 0.35692 0.35824 0.35860 Eigenvalues --- 0.36371 0.36537 0.38159 0.39510 0.44786 Eigenvalues --- 0.48608 0.54082 0.565921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-9.29280947D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92341 0.06046 0.01613 Iteration 1 RMS(Cart)= 0.00020414 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000069 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68094 0.00000 0.00002 -0.00003 0.00000 2.68094 R2 2.73008 0.00116 0.00000 0.00009 0.00008 2.73016 R3 2.85960 0.00002 0.00000 0.00004 0.00005 2.85965 R4 2.69525 0.00236 0.00002 -0.00011 -0.00009 2.69516 R5 1.82736 0.00001 0.00000 0.00001 0.00001 1.82737 R6 1.89708 0.00000 0.00001 -0.00001 -0.00001 1.89707 R7 2.79027 -0.00002 0.00002 -0.00006 -0.00004 2.79022 R8 3.74752 0.01593 0.00000 0.00000 0.00000 3.74752 R9 2.04135 0.00000 0.00000 0.00001 0.00000 2.04136 R10 2.04381 0.00000 0.00000 -0.00001 -0.00001 2.04380 R11 2.04410 0.00000 0.00000 0.00000 0.00000 2.04410 R12 2.04580 0.00000 -0.00001 0.00001 0.00001 2.04581 R13 2.04348 0.00000 0.00000 0.00001 0.00000 2.04349 R14 2.04500 0.00001 0.00001 -0.00001 0.00000 2.04500 R15 1.83136 -0.00009 0.00000 0.00003 0.00003 1.83140 A1 1.98318 -0.00055 0.00002 0.00007 0.00009 1.98327 A2 1.90321 0.00060 0.00000 0.00007 0.00007 1.90328 A3 1.87874 -0.00057 0.00000 -0.00006 -0.00006 1.87868 A4 1.94725 -0.00071 0.00003 -0.00008 -0.00005 1.94719 A5 1.79716 0.00207 0.00000 -0.00010 -0.00010 1.79706 A6 1.95201 -0.00084 -0.00004 0.00010 0.00006 1.95207 A7 1.89751 0.00003 0.00001 0.00016 0.00016 1.89767 A8 1.98260 -0.00001 0.00003 -0.00011 -0.00008 1.98251 A9 2.01776 0.00000 0.00000 -0.00001 -0.00001 2.01775 A10 1.95630 0.00001 -0.00002 0.00011 0.00009 1.95639 A11 1.89507 0.00002 0.00000 0.00013 0.00013 1.89520 A12 1.91856 0.00001 0.00000 0.00006 0.00006 1.91862 A13 1.91929 -0.00002 0.00002 -0.00015 -0.00013 1.91916 A14 1.90734 -0.00001 -0.00001 0.00002 0.00000 1.90734 A15 1.90227 -0.00001 0.00000 -0.00005 -0.00005 1.90222 A16 1.92099 0.00000 0.00000 0.00000 0.00000 1.92098 A17 1.96524 -0.00001 -0.00003 -0.00002 -0.00005 1.96518 A18 1.89719 0.00001 -0.00001 0.00009 0.00008 1.89727 A19 1.90205 0.00003 0.00004 0.00005 0.00009 1.90214 A20 1.91589 -0.00001 0.00000 -0.00008 -0.00007 1.91581 A21 1.89360 -0.00001 0.00000 -0.00003 -0.00003 1.89357 A22 1.88838 -0.00001 -0.00001 0.00000 -0.00001 1.88837 A23 1.73267 0.00449 0.00002 0.00013 0.00015 1.73282 D1 1.83664 0.00092 0.00002 0.00007 0.00008 1.83672 D2 -2.26250 0.00005 0.00006 0.00007 0.00013 -2.26237 D3 -0.14153 -0.00096 0.00001 0.00019 0.00020 -0.14134 D4 1.68176 -0.00016 -0.00002 -0.00024 -0.00026 1.68150 D5 -0.61570 -0.00017 -0.00002 -0.00028 -0.00030 -0.61600 D6 -0.47853 0.00002 -0.00005 -0.00032 -0.00037 -0.47890 D7 -2.77599 0.00001 -0.00005 -0.00037 -0.00041 -2.77640 D8 -2.57475 0.00015 -0.00001 -0.00034 -0.00035 -2.57510 D9 1.41098 0.00014 -0.00001 -0.00039 -0.00040 1.41058 D10 1.10895 -0.00002 0.00002 -0.00016 -0.00014 1.10880 D11 -3.08858 -0.00002 0.00000 -0.00003 -0.00003 -3.08861 D12 -0.97098 -0.00002 0.00001 -0.00009 -0.00008 -0.97106 D13 -2.96940 -0.00080 0.00005 -0.00007 -0.00002 -2.96942 D14 -0.88374 -0.00079 0.00003 0.00006 0.00010 -0.88365 D15 1.23386 -0.00079 0.00004 0.00000 0.00004 1.23391 D16 -0.96687 0.00081 0.00004 -0.00018 -0.00014 -0.96701 D17 1.11878 0.00082 0.00002 -0.00005 -0.00003 1.11876 D18 -3.04680 0.00081 0.00003 -0.00011 -0.00008 -3.04687 D19 2.36422 0.00037 -0.00015 0.00025 0.00010 2.36432 D20 0.26422 0.00021 -0.00017 0.00025 0.00008 0.26430 D21 -1.82872 0.00025 -0.00018 0.00036 0.00017 -1.82854 D22 1.11862 0.00000 0.00007 0.00021 0.00027 1.11890 D23 -3.03782 -0.00001 0.00004 0.00016 0.00020 -3.03762 D24 -0.98333 0.00000 0.00006 0.00023 0.00029 -0.98305 D25 -1.19114 0.00001 0.00004 0.00027 0.00031 -1.19083 D26 0.93560 -0.00001 0.00002 0.00022 0.00024 0.93584 D27 2.99009 0.00000 0.00004 0.00029 0.00033 2.99042 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000751 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-2.627365D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4187 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4447 -DE/DX = 0.0012 ! ! R3 R(1,5) 1.5132 -DE/DX = 0.0 ! ! R4 R(1,13) 1.4263 -DE/DX = 0.0024 ! ! R5 R(2,15) 0.967 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0039 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4765 -DE/DX = 0.0 ! ! R8 R(3,14) 1.9831 -DE/DX = 0.0159 ! ! R9 R(5,6) 1.0802 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0815 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0817 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0826 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0814 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0822 -DE/DX = 0.0 ! ! R15 R(13,14) 0.9691 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 113.6281 -DE/DX = -0.0005 ! ! A2 A(2,1,5) 109.0461 -DE/DX = 0.0006 ! ! A3 A(2,1,13) 107.6439 -DE/DX = -0.0006 ! ! A4 A(3,1,5) 111.569 -DE/DX = -0.0007 ! ! A5 A(3,1,13) 102.9695 -DE/DX = 0.0021 ! ! A6 A(5,1,13) 111.8421 -DE/DX = -0.0008 ! ! A7 A(1,2,15) 108.7191 -DE/DX = 0.0 ! ! A8 A(1,3,4) 113.5944 -DE/DX = 0.0 ! ! A9 A(1,3,9) 115.609 -DE/DX = 0.0 ! ! A10 A(4,3,9) 112.0876 -DE/DX = 0.0 ! ! A11 A(1,5,6) 108.5797 -DE/DX = 0.0 ! ! A12 A(1,5,7) 109.9254 -DE/DX = 0.0 ! ! A13 A(1,5,8) 109.9674 -DE/DX = 0.0 ! ! A14 A(6,5,7) 109.2823 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.9918 -DE/DX = 0.0 ! ! A16 A(7,5,8) 110.0644 -DE/DX = 0.0 ! ! A17 A(3,9,10) 112.5998 -DE/DX = 0.0 ! ! A18 A(3,9,11) 108.7011 -DE/DX = 0.0 ! ! A19 A(3,9,12) 108.9794 -DE/DX = 0.0 ! ! A20 A(10,9,11) 109.7722 -DE/DX = 0.0 ! ! A21 A(10,9,12) 108.4955 -DE/DX = 0.0 ! ! A22 A(11,9,12) 108.1963 -DE/DX = 0.0 ! ! A23 A(1,13,14) 99.2746 -DE/DX = 0.0045 ! ! D1 D(3,1,2,15) 105.2319 -DE/DX = 0.0009 ! ! D2 D(5,1,2,15) -129.6316 -DE/DX = 0.0 ! ! D3 D(13,1,2,15) -8.1093 -DE/DX = -0.001 ! ! D4 D(2,1,3,4) 96.3578 -DE/DX = -0.0002 ! ! D5 D(2,1,3,9) -35.2767 -DE/DX = -0.0002 ! ! D6 D(5,1,3,4) -27.4179 -DE/DX = 0.0 ! ! D7 D(5,1,3,9) -159.0524 -DE/DX = 0.0 ! ! D8 D(13,1,3,4) -147.5224 -DE/DX = 0.0001 ! ! D9 D(13,1,3,9) 80.8431 -DE/DX = 0.0001 ! ! D10 D(2,1,5,6) 63.538 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) -176.9627 -DE/DX = 0.0 ! ! D12 D(2,1,5,8) -55.6328 -DE/DX = 0.0 ! ! D13 D(3,1,5,6) -170.1341 -DE/DX = -0.0008 ! ! D14 D(3,1,5,7) -50.6348 -DE/DX = -0.0008 ! ! D15 D(3,1,5,8) 70.6951 -DE/DX = -0.0008 ! ! D16 D(13,1,5,6) -55.3978 -DE/DX = 0.0008 ! ! D17 D(13,1,5,7) 64.1015 -DE/DX = 0.0008 ! ! D18 D(13,1,5,8) -174.5686 -DE/DX = 0.0008 ! ! D19 D(2,1,13,14) 135.4596 -DE/DX = 0.0004 ! ! D20 D(3,1,13,14) 15.1386 -DE/DX = 0.0002 ! ! D21 D(5,1,13,14) -104.7777 -DE/DX = 0.0002 ! ! D22 D(1,3,9,10) 64.0924 -DE/DX = 0.0 ! ! D23 D(1,3,9,11) -174.0544 -DE/DX = 0.0 ! ! D24 D(1,3,9,12) -56.3407 -DE/DX = 0.0 ! ! D25 D(4,3,9,10) -68.2473 -DE/DX = 0.0 ! ! D26 D(4,3,9,11) 53.6059 -DE/DX = 0.0 ! ! D27 D(4,3,9,12) 171.3195 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02084425 RMS(Int)= 0.00861771 Iteration 2 RMS(Cart)= 0.00026734 RMS(Int)= 0.00861436 Iteration 3 RMS(Cart)= 0.00000765 RMS(Int)= 0.00861436 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00861436 Iteration 1 RMS(Cart)= 0.00280654 RMS(Int)= 0.00116592 Iteration 2 RMS(Cart)= 0.00037971 RMS(Int)= 0.00123229 Iteration 3 RMS(Cart)= 0.00005142 RMS(Int)= 0.00125082 Iteration 4 RMS(Cart)= 0.00000696 RMS(Int)= 0.00125349 Iteration 5 RMS(Cart)= 0.00000094 RMS(Int)= 0.00125385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452694 0.019468 -0.020264 2 8 0 -0.354957 0.839788 1.133085 3 7 0 0.727256 -0.757458 -0.287623 4 1 0 0.679244 -1.695658 0.066308 5 6 0 -1.686879 -0.847040 0.105868 6 1 0 -2.556927 -0.206954 0.120789 7 1 0 -1.752845 -1.519768 -0.738405 8 1 0 -1.649209 -1.411325 1.027940 9 6 0 2.009709 -0.104372 0.042394 10 1 0 2.117108 0.089745 1.102015 11 1 0 2.818445 -0.736706 -0.297396 12 1 0 2.071714 0.837359 -0.487118 13 8 0 -0.499036 0.861137 -1.152083 14 1 0 0.133395 0.354540 -1.686501 15 1 0 -0.226318 1.756156 0.852338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418693 0.000000 3 N 1.437837 2.395995 0.000000 4 H 2.056802 2.938720 1.003888 0.000000 5 C 1.513260 2.382137 2.447632 2.514012 0.000000 6 H 2.121076 2.639902 3.354954 3.562585 1.080239 7 H 2.139011 3.320251 2.633480 2.567792 1.081533 8 H 2.139520 2.598779 2.793891 2.535207 1.081689 9 C 2.466311 2.769963 1.476523 2.074344 3.770988 10 H 2.805054 2.583532 2.140219 2.515513 4.042300 11 H 3.368820 3.821268 2.091315 2.372351 4.524681 12 H 2.694352 2.917841 2.095425 2.943030 4.161232 13 O 1.411229 2.289804 2.207019 3.067575 2.431312 14 H 1.797809 2.902415 1.883101 2.752018 2.823079 15 H 1.956723 0.967004 2.920115 3.654163 3.076862 6 7 8 9 10 6 H 0.000000 7 H 1.763021 0.000000 8 H 1.759939 1.772703 0.000000 9 C 4.568462 4.095096 4.008380 0.000000 10 H 4.785127 4.577577 4.055100 1.082595 0.000000 11 H 5.417577 4.658794 4.708668 1.081368 1.770098 12 H 4.783770 4.499604 4.604046 1.082166 1.756795 13 O 2.644983 2.722475 3.352533 2.941562 3.538391 14 H 3.289286 2.823086 3.696504 2.592342 3.432354 15 H 3.133800 3.948724 3.476836 3.019502 2.886331 11 12 13 14 15 11 H 0.000000 12 H 1.752507 0.000000 13 O 3.780115 2.655466 0.000000 14 H 3.214020 2.329960 0.970675 0.000000 15 H 4.099614 2.814122 2.212044 2.922263 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434380 -0.027517 0.009333 2 8 0 -0.338753 -1.123839 -0.886002 3 7 0 0.727423 0.819468 0.023734 4 1 0 0.642807 1.627549 -0.565873 5 6 0 -1.696827 0.745180 -0.305505 6 1 0 -2.547216 0.104613 -0.122669 7 1 0 -1.763440 1.617426 0.330469 8 1 0 -1.697741 1.043142 -1.345346 9 6 0 2.021020 0.131532 -0.159219 10 1 0 2.109533 -0.336270 -1.131505 11 1 0 2.817942 0.850072 -0.025162 12 1 0 2.123814 -0.632691 0.600044 13 8 0 -0.428851 -0.536819 1.325444 14 1 0 0.200234 0.108578 1.685895 15 1 0 -0.175934 -1.928602 -0.375177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9874892 2.8558998 2.7951832 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.8728199436 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 9.89D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998554 0.053234 -0.006955 -0.002703 Ang= 6.16 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322884. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.212847185 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006308167 0.000690120 0.010638639 2 8 0.000915244 -0.000030139 0.001384806 3 7 0.011452855 -0.019641354 0.017760881 4 1 0.000935278 -0.000396071 0.000051687 5 6 0.000557874 -0.001175178 -0.000302043 6 1 0.000134528 0.000089097 -0.000032396 7 1 -0.000196733 -0.000148972 -0.000083391 8 1 -0.000086066 -0.000050282 -0.000012190 9 6 0.000971643 0.000189135 0.000483430 10 1 -0.000147417 -0.000085083 -0.000047920 11 1 -0.000117461 -0.000033043 0.000029364 12 1 -0.000046073 -0.000087871 0.000096165 13 8 -0.001775111 0.005100579 -0.008759302 14 1 -0.006468808 0.015657677 -0.021178126 15 1 0.000178413 -0.000078616 -0.000029604 ------------------------------------------------------------------- Cartesian Forces: Max 0.021178126 RMS 0.006384462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025089100 RMS 0.003668700 Search for a local minimum. Step number 1 out of a maximum of 100 on scan point 6 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00204 0.00360 0.00482 0.00524 0.01744 Eigenvalues --- 0.02053 0.05848 0.05885 0.07066 0.07509 Eigenvalues --- 0.07769 0.09662 0.12113 0.12394 0.15617 Eigenvalues --- 0.16086 0.16314 0.16690 0.16871 0.17675 Eigenvalues --- 0.19248 0.20540 0.24742 0.26863 0.31376 Eigenvalues --- 0.34111 0.35474 0.35692 0.35824 0.35860 Eigenvalues --- 0.36372 0.36537 0.38162 0.39504 0.44792 Eigenvalues --- 0.48600 0.54049 0.564451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.78952061D-04 EMin= 2.03570895D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02338179 RMS(Int)= 0.00036429 Iteration 2 RMS(Cart)= 0.00042617 RMS(Int)= 0.00007430 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00007430 Iteration 1 RMS(Cart)= 0.00002368 RMS(Int)= 0.00000976 Iteration 2 RMS(Cart)= 0.00000317 RMS(Int)= 0.00001031 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00001047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68094 0.00111 0.00000 -0.00355 -0.00355 2.67739 R2 2.71712 0.00710 0.00000 0.02171 0.02160 2.73872 R3 2.85965 0.00037 0.00000 -0.00252 -0.00252 2.85713 R4 2.66684 0.01262 0.00000 0.02897 0.02873 2.69557 R5 1.82737 -0.00004 0.00000 0.00000 0.00000 1.82737 R6 1.89707 0.00034 0.00000 0.00143 0.00143 1.89850 R7 2.79022 0.00069 0.00000 0.00424 0.00424 2.79447 R8 3.55855 0.02509 0.00000 0.00000 0.00000 3.55855 R9 2.04136 -0.00006 0.00000 0.00015 0.00015 2.04151 R10 2.04380 0.00017 0.00000 -0.00003 -0.00003 2.04377 R11 2.04410 0.00001 0.00000 0.00011 0.00011 2.04420 R12 2.04581 -0.00008 0.00000 -0.00087 -0.00087 2.04494 R13 2.04349 -0.00008 0.00000 -0.00036 -0.00036 2.04313 R14 2.04500 -0.00013 0.00000 0.00025 0.00025 2.04525 R15 1.83431 0.00190 0.00000 0.00395 0.00398 1.83829 A1 1.99004 -0.00061 0.00000 -0.00496 -0.00489 1.98515 A2 1.89602 0.00106 0.00000 0.01019 0.01012 1.90614 A3 1.88537 0.00037 0.00000 0.00862 0.00868 1.89405 A4 1.95562 -0.00131 0.00000 -0.00317 -0.00312 1.95250 A5 1.77224 0.00116 0.00000 -0.00612 -0.00636 1.76588 A6 1.96230 -0.00068 0.00000 -0.00553 -0.00551 1.95679 A7 1.89767 -0.00008 0.00000 -0.00146 -0.00146 1.89621 A8 1.98251 0.00087 0.00000 0.00245 0.00241 1.98492 A9 2.01775 -0.00020 0.00000 -0.00291 -0.00293 2.01482 A10 1.95639 -0.00080 0.00000 -0.00862 -0.00863 1.94776 A11 1.89520 -0.00031 0.00000 -0.00119 -0.00120 1.89400 A12 1.91862 0.00030 0.00000 -0.00171 -0.00171 1.91690 A13 1.91916 0.00015 0.00000 0.00297 0.00297 1.92213 A14 1.90734 -0.00003 0.00000 -0.00154 -0.00155 1.90579 A15 1.90222 0.00004 0.00000 0.00054 0.00054 1.90275 A16 1.92098 -0.00015 0.00000 0.00090 0.00090 1.92188 A17 1.96518 -0.00023 0.00000 -0.00032 -0.00032 1.96486 A18 1.89727 -0.00008 0.00000 -0.00301 -0.00301 1.89426 A19 1.90214 0.00005 0.00000 0.00053 0.00053 1.90267 A20 1.91581 0.00011 0.00000 0.00196 0.00196 1.91777 A21 1.89357 0.00007 0.00000 0.00087 0.00087 1.89445 A22 1.88837 0.00009 0.00000 0.00000 -0.00001 1.88837 A23 1.67991 0.00422 0.00000 -0.00177 -0.00221 1.67770 D1 1.82579 0.00078 0.00000 -0.01628 -0.01638 1.80940 D2 -2.26296 -0.00056 0.00000 -0.01606 -0.01611 -2.27906 D3 -0.12981 -0.00054 0.00000 -0.01148 -0.01133 -0.14113 D4 1.68352 -0.00041 0.00000 0.03431 0.03431 1.71784 D5 -0.61398 0.00010 0.00000 0.04766 0.04768 -0.56630 D6 -0.47915 -0.00029 0.00000 0.02705 0.02704 -0.45211 D7 -2.77665 0.00021 0.00000 0.04040 0.04040 -2.73624 D8 -2.57688 0.00045 0.00000 0.03866 0.03864 -2.53825 D9 1.40880 0.00095 0.00000 0.05200 0.05200 1.46080 D10 1.10897 0.00055 0.00000 0.00537 0.00537 1.11433 D11 -3.08845 0.00050 0.00000 0.00176 0.00176 -3.08669 D12 -0.97090 0.00061 0.00000 0.00369 0.00369 -0.96721 D13 -2.95985 -0.00039 0.00000 0.00435 0.00442 -2.95543 D14 -0.87408 -0.00044 0.00000 0.00074 0.00081 -0.87327 D15 1.24347 -0.00033 0.00000 0.00267 0.00274 1.24622 D16 -0.97674 -0.00019 0.00000 -0.00872 -0.00880 -0.98553 D17 1.10903 -0.00024 0.00000 -0.01234 -0.01241 1.09662 D18 -3.05660 -0.00013 0.00000 -0.01040 -0.01047 -3.06707 D19 2.35975 -0.00073 0.00000 -0.05877 -0.05881 2.30094 D20 0.26148 -0.00077 0.00000 -0.05378 -0.05377 0.20771 D21 -1.83154 0.00041 0.00000 -0.04378 -0.04382 -1.87536 D22 1.11890 0.00016 0.00000 -0.00908 -0.00907 1.10983 D23 -3.03762 0.00009 0.00000 -0.00892 -0.00891 -3.04653 D24 -0.98305 0.00018 0.00000 -0.01034 -0.01032 -0.99337 D25 -1.19083 -0.00012 0.00000 -0.00108 -0.00109 -1.19192 D26 0.93584 -0.00018 0.00000 -0.00092 -0.00093 0.93490 D27 2.99042 -0.00010 0.00000 -0.00233 -0.00235 2.98807 Item Value Threshold Converged? Maximum Force 0.008852 0.000450 NO RMS Force 0.001515 0.000300 NO Maximum Displacement 0.072064 0.001800 NO RMS Displacement 0.023390 0.001200 NO Predicted change in Energy=-3.412166D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461615 0.025082 -0.024526 2 8 0 -0.344357 0.852811 1.119362 3 7 0 0.728569 -0.752210 -0.306762 4 1 0 0.682406 -1.698253 0.028173 5 6 0 -1.685582 -0.850914 0.118530 6 1 0 -2.560491 -0.217478 0.138095 7 1 0 -1.754102 -1.525952 -0.723671 8 1 0 -1.635904 -1.412066 1.042008 9 6 0 2.009036 -0.107959 0.056694 10 1 0 2.101126 0.062002 1.121421 11 1 0 2.819363 -0.735905 -0.286821 12 1 0 2.081092 0.844906 -0.451472 13 8 0 -0.529055 0.857323 -1.181047 14 1 0 0.137957 0.372321 -1.696969 15 1 0 -0.210438 1.765206 0.828332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416814 0.000000 3 N 1.449268 2.400227 0.000000 4 H 2.069165 2.958523 1.004644 0.000000 5 C 1.511928 2.388142 2.453312 2.516648 0.000000 6 H 2.119094 2.649462 3.361808 3.566673 1.080319 7 H 2.136593 3.323050 2.633656 2.555686 1.081515 8 H 2.140524 2.608399 2.800951 2.546434 1.081745 9 C 2.475564 2.755140 1.478769 2.071183 3.769086 10 H 2.807525 2.570169 2.141626 2.511266 4.022233 11 H 3.378272 3.809264 2.090953 2.364724 4.524607 12 H 2.705505 2.889703 2.097865 2.941775 4.169957 13 O 1.426434 2.307816 2.221843 3.075845 2.438140 14 H 1.810285 2.897450 1.883101 2.749513 2.849147 15 H 1.954095 0.967004 2.916771 3.665102 3.086089 6 7 8 9 10 6 H 0.000000 7 H 1.762104 0.000000 8 H 1.760386 1.773292 0.000000 9 C 4.571564 4.096448 3.994638 0.000000 10 H 4.772390 4.559467 4.018031 1.082133 0.000000 11 H 5.421453 4.661716 4.698126 1.081179 1.770782 12 H 4.797973 4.517053 4.597877 1.082301 1.757081 13 O 2.649918 2.718442 3.364107 2.984238 3.584933 14 H 3.316165 2.851427 3.719223 2.609011 3.448718 15 H 3.151223 3.952636 3.488935 3.005036 2.886197 11 12 13 14 15 11 H 0.000000 12 H 1.752460 0.000000 13 O 3.814436 2.710222 0.000000 14 H 3.225930 2.355923 0.972784 0.000000 15 H 4.083971 2.781360 2.227862 2.904936 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.439901 -0.031917 0.003318 2 8 0 -0.315468 -1.102307 -0.916543 3 7 0 0.732228 0.817659 0.071968 4 1 0 0.655613 1.657137 -0.474581 5 6 0 -1.689253 0.756935 -0.317243 6 1 0 -2.546646 0.116279 -0.170526 7 1 0 -1.764863 1.609197 0.344276 8 1 0 -1.667476 1.086345 -1.347383 9 6 0 2.024848 0.136283 -0.155219 10 1 0 2.107156 -0.276936 -1.151957 11 1 0 2.822222 0.846221 0.015463 12 1 0 2.129873 -0.668504 0.560787 13 8 0 -0.468846 -0.570394 1.323894 14 1 0 0.191531 0.037797 1.698477 15 1 0 -0.152656 -1.917347 -0.422277 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9343027 2.8363117 2.7875477 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.0345989995 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.00D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 -0.013795 0.006292 0.000375 Ang= -1.74 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322869. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.213162877 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000837381 -0.000080099 0.000288291 2 8 0.000093597 0.000150332 -0.000359236 3 7 0.008769385 -0.015047975 0.018801373 4 1 -0.000309483 0.000117321 -0.000134408 5 6 -0.000079238 -0.000145606 -0.000292388 6 1 -0.000109385 -0.000083573 0.000063546 7 1 -0.000075647 -0.000030519 0.000042094 8 1 0.000130166 0.000119534 -0.000018325 9 6 -0.000278879 -0.000032969 -0.000295989 10 1 0.000073322 0.000007241 0.000051565 11 1 0.000123265 0.000028967 0.000062101 12 1 0.000017496 -0.000055871 0.000083508 13 8 0.000541244 -0.000166878 0.000722262 14 1 -0.008070404 0.015014290 -0.019184216 15 1 0.000011942 0.000205804 0.000169825 ------------------------------------------------------------------- Cartesian Forces: Max 0.019184216 RMS 0.005411517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022013385 RMS 0.002937840 Search for a local minimum. Step number 2 out of a maximum of 100 on scan point 6 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.16D-04 DEPred=-3.41D-04 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 1.2243D+00 4.3869D-01 Trust test= 9.25D-01 RLast= 1.46D-01 DXMaxT set to 7.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.00362 0.00486 0.00523 0.01823 Eigenvalues --- 0.02048 0.05862 0.05887 0.07047 0.07505 Eigenvalues --- 0.07784 0.09504 0.11980 0.12612 0.15628 Eigenvalues --- 0.16089 0.16322 0.16688 0.16979 0.17656 Eigenvalues --- 0.19241 0.20561 0.24692 0.27080 0.31657 Eigenvalues --- 0.34086 0.35440 0.35707 0.35839 0.35850 Eigenvalues --- 0.36360 0.36538 0.38117 0.39642 0.44370 Eigenvalues --- 0.48603 0.54012 0.563401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.45704711D-05 EMin= 2.04378657D-03 Quartic linear search produced a step of -0.04362. Iteration 1 RMS(Cart)= 0.00290946 RMS(Int)= 0.00001541 Iteration 2 RMS(Cart)= 0.00001310 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67739 0.00006 0.00015 -0.00034 -0.00018 2.67721 R2 2.73872 0.00176 -0.00094 0.00249 0.00155 2.74027 R3 2.85713 0.00017 0.00011 0.00038 0.00049 2.85762 R4 2.69557 0.00281 -0.00125 0.00027 -0.00098 2.69459 R5 1.82737 0.00014 0.00000 0.00029 0.00029 1.82766 R6 1.89850 -0.00014 -0.00006 -0.00020 -0.00026 1.89824 R7 2.79447 -0.00010 -0.00019 -0.00059 -0.00077 2.79369 R8 3.55855 0.02201 0.00000 0.00000 0.00000 3.55855 R9 2.04151 0.00004 -0.00001 0.00006 0.00006 2.04157 R10 2.04377 -0.00001 0.00000 -0.00001 -0.00001 2.04376 R11 2.04420 -0.00007 0.00000 -0.00016 -0.00017 2.04403 R12 2.04494 0.00006 0.00004 0.00028 0.00032 2.04525 R13 2.04313 0.00006 0.00002 0.00020 0.00022 2.04335 R14 2.04525 -0.00009 -0.00001 -0.00036 -0.00037 2.04488 R15 1.83829 -0.00018 -0.00017 0.00069 0.00052 1.83881 A1 1.98515 -0.00077 0.00021 0.00067 0.00088 1.98603 A2 1.90614 0.00096 -0.00044 0.00155 0.00111 1.90725 A3 1.89405 -0.00090 -0.00038 -0.00090 -0.00128 1.89276 A4 1.95250 -0.00100 0.00014 -0.00104 -0.00090 1.95160 A5 1.76588 0.00269 0.00028 -0.00268 -0.00240 1.76348 A6 1.95679 -0.00099 0.00024 0.00220 0.00245 1.95924 A7 1.89621 0.00041 0.00006 0.00251 0.00257 1.89879 A8 1.98492 -0.00026 -0.00011 -0.00172 -0.00182 1.98310 A9 2.01482 0.00014 0.00013 0.00028 0.00041 2.01523 A10 1.94776 0.00018 0.00038 0.00137 0.00175 1.94951 A11 1.89400 0.00022 0.00005 0.00111 0.00116 1.89516 A12 1.91690 0.00016 0.00007 0.00135 0.00142 1.91833 A13 1.92213 -0.00031 -0.00013 -0.00232 -0.00245 1.91968 A14 1.90579 -0.00011 0.00007 0.00027 0.00033 1.90612 A15 1.90275 -0.00001 -0.00002 -0.00037 -0.00039 1.90236 A16 1.92188 0.00004 -0.00004 -0.00001 -0.00005 1.92184 A17 1.96486 0.00004 0.00001 0.00051 0.00052 1.96538 A18 1.89426 0.00016 0.00013 0.00110 0.00123 1.89549 A19 1.90267 0.00003 -0.00002 -0.00076 -0.00078 1.90189 A20 1.91777 -0.00012 -0.00009 -0.00077 -0.00085 1.91692 A21 1.89445 -0.00006 -0.00004 -0.00022 -0.00026 1.89419 A22 1.88837 -0.00005 0.00000 0.00012 0.00012 1.88849 A23 1.67770 0.00655 0.00010 0.00152 0.00161 1.67931 D1 1.80940 0.00116 0.00071 -0.00976 -0.00905 1.80035 D2 -2.27906 0.00003 0.00070 -0.00941 -0.00870 -2.28777 D3 -0.14113 -0.00116 0.00049 -0.00631 -0.00582 -0.14696 D4 1.71784 0.00001 -0.00150 0.00448 0.00299 1.72082 D5 -0.56630 -0.00013 -0.00208 0.00390 0.00182 -0.56447 D6 -0.45211 0.00012 -0.00118 0.00271 0.00153 -0.45058 D7 -2.73624 -0.00001 -0.00176 0.00213 0.00037 -2.73588 D8 -2.53825 0.00019 -0.00169 0.00214 0.00045 -2.53779 D9 1.46080 0.00006 -0.00227 0.00156 -0.00071 1.46009 D10 1.11433 -0.00010 -0.00023 -0.00260 -0.00283 1.11150 D11 -3.08669 0.00000 -0.00008 -0.00082 -0.00089 -3.08759 D12 -0.96721 -0.00004 -0.00016 -0.00145 -0.00161 -0.96882 D13 -2.95543 -0.00110 -0.00019 -0.00131 -0.00150 -2.95693 D14 -0.87327 -0.00100 -0.00004 0.00047 0.00044 -0.87283 D15 1.24622 -0.00104 -0.00012 -0.00016 -0.00028 1.24594 D16 -0.98553 0.00102 0.00038 -0.00392 -0.00354 -0.98907 D17 1.09662 0.00112 0.00054 -0.00214 -0.00160 1.09502 D18 -3.06707 0.00108 0.00046 -0.00277 -0.00232 -3.06939 D19 2.30094 0.00056 0.00257 0.00803 0.01060 2.31154 D20 0.20771 0.00047 0.00235 0.00899 0.01133 0.21904 D21 -1.87536 0.00053 0.00191 0.01075 0.01266 -1.86270 D22 1.10983 -0.00003 0.00040 0.00056 0.00095 1.11078 D23 -3.04653 -0.00005 0.00039 0.00069 0.00108 -3.04546 D24 -0.99337 -0.00001 0.00045 0.00103 0.00148 -0.99189 D25 -1.19192 0.00004 0.00005 0.00144 0.00149 -1.19043 D26 0.93490 0.00002 0.00004 0.00157 0.00161 0.93652 D27 2.98807 0.00007 0.00010 0.00191 0.00202 2.99008 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.010835 0.001800 NO RMS Displacement 0.002907 0.001200 NO Predicted change in Energy=-7.878358D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.462451 0.026167 -0.024285 2 8 0 -0.346139 0.854931 1.118831 3 7 0 0.728590 -0.751219 -0.306847 4 1 0 0.680237 -1.697443 0.026848 5 6 0 -1.685786 -0.851340 0.117656 6 1 0 -2.561992 -0.219706 0.139063 7 1 0 -1.754366 -1.526674 -0.724296 8 1 0 -1.633406 -1.412209 1.041054 9 6 0 2.008788 -0.107888 0.057525 10 1 0 2.101524 0.060414 1.122631 11 1 0 2.820001 -0.734411 -0.286857 12 1 0 2.079853 0.845816 -0.448788 13 8 0 -0.525983 0.858399 -1.180393 14 1 0 0.133841 0.367210 -1.700210 15 1 0 -0.204705 1.766868 0.829413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416718 0.000000 3 N 1.450086 2.401524 0.000000 4 H 2.068618 2.959812 1.004505 0.000000 5 C 1.512189 2.389219 2.453455 2.514399 0.000000 6 H 2.120191 2.650433 3.362926 3.564876 1.080350 7 H 2.137844 3.324494 2.634515 2.553560 1.081509 8 H 2.138927 2.608262 2.798709 2.542226 1.081656 9 C 2.476224 2.756641 1.478359 2.071876 3.769113 10 H 2.809013 2.573388 2.141752 2.512142 4.023057 11 H 3.379632 3.811353 2.091574 2.367368 4.525420 12 H 2.704688 2.888416 2.096801 2.941652 4.169081 13 O 1.425915 2.306249 2.219889 3.073227 2.439936 14 H 1.811243 2.900904 1.883101 2.746646 2.846146 15 H 1.955830 0.967158 2.915971 3.664516 3.091151 6 7 8 9 10 6 H 0.000000 7 H 1.762331 0.000000 8 H 1.760091 1.773187 0.000000 9 C 4.572874 4.097014 3.991761 0.000000 10 H 4.774333 4.560469 4.015591 1.082302 0.000000 11 H 5.423300 4.663032 4.696338 1.081294 1.770483 12 H 4.798711 4.517283 4.594191 1.082106 1.756896 13 O 2.654922 2.721309 3.364056 2.981814 3.583921 14 H 3.315858 2.846846 3.715376 2.613575 3.454610 15 H 3.159092 3.957635 3.491778 3.001678 2.883861 11 12 13 14 15 11 H 0.000000 12 H 1.752472 0.000000 13 O 3.811962 2.706618 0.000000 14 H 3.229023 2.362643 0.973059 0.000000 15 H 4.080600 2.775129 2.228869 2.910781 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.440764 -0.032633 0.003463 2 8 0 -0.316914 -1.107312 -0.911314 3 7 0 0.731808 0.817984 0.068857 4 1 0 0.652458 1.655746 -0.479675 5 6 0 -1.689989 0.756103 -0.319103 6 1 0 -2.548394 0.116858 -0.171921 7 1 0 -1.765945 1.611076 0.338859 8 1 0 -1.665915 1.081392 -1.350407 9 6 0 2.024412 0.137068 -0.157137 10 1 0 2.107287 -0.278382 -1.153084 11 1 0 2.822403 0.846904 0.011798 12 1 0 2.129025 -0.666202 0.560335 13 8 0 -0.465219 -0.566066 1.325614 14 1 0 0.187633 0.050652 1.700159 15 1 0 -0.146092 -1.920134 -0.415799 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9323080 2.8374436 2.7867948 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.0261073018 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.01D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001941 -0.000372 -0.000245 Ang= 0.23 deg. Keep R1 ints in memory in canonical form, NReq=4322869. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.213168984 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212294 0.000477336 -0.000226701 2 8 -0.000065664 -0.000219541 -0.000060300 3 7 0.008197163 -0.015393207 0.019062937 4 1 0.000010393 -0.000045115 -0.000003288 5 6 0.000049661 0.000111726 0.000050075 6 1 -0.000032104 -0.000032834 0.000012924 7 1 0.000049873 0.000043512 0.000012475 8 1 -0.000030445 -0.000030265 0.000033248 9 6 -0.000162689 0.000015795 -0.000110390 10 1 0.000008120 -0.000020683 0.000003806 11 1 -0.000016109 0.000005535 0.000015047 12 1 0.000058453 0.000039935 0.000000396 13 8 -0.000124536 0.000017877 -0.000052078 14 1 -0.008102183 0.015157639 -0.018651271 15 1 -0.000052226 -0.000127710 -0.000086880 ------------------------------------------------------------------- Cartesian Forces: Max 0.019062937 RMS 0.005398166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022051183 RMS 0.002940010 Search for a local minimum. Step number 3 out of a maximum of 100 on scan point 6 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.11D-06 DEPred=-7.88D-06 R= 7.75D-01 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 1.2243D+00 7.9667D-02 Trust test= 7.75D-01 RLast= 2.66D-02 DXMaxT set to 7.28D-01 ITU= 1 1 0 Eigenvalues --- 0.00211 0.00362 0.00486 0.00522 0.01716 Eigenvalues --- 0.02111 0.05839 0.05885 0.07238 0.07574 Eigenvalues --- 0.07778 0.09380 0.12292 0.13412 0.15553 Eigenvalues --- 0.16088 0.16435 0.16762 0.17111 0.18542 Eigenvalues --- 0.19289 0.20545 0.24614 0.27556 0.31785 Eigenvalues --- 0.34050 0.35401 0.35721 0.35832 0.35890 Eigenvalues --- 0.36365 0.36538 0.38238 0.39455 0.45352 Eigenvalues --- 0.48601 0.54495 0.565721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.85971140D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79801 0.20199 Iteration 1 RMS(Cart)= 0.00117421 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67721 -0.00033 0.00004 -0.00051 -0.00048 2.67673 R2 2.74027 0.00165 -0.00031 0.00042 0.00011 2.74038 R3 2.85762 -0.00007 -0.00010 0.00005 -0.00005 2.85757 R4 2.69459 0.00320 0.00020 -0.00051 -0.00031 2.69428 R5 1.82766 -0.00010 -0.00006 -0.00009 -0.00014 1.82752 R6 1.89824 0.00004 0.00005 -0.00003 0.00002 1.89826 R7 2.79369 -0.00010 0.00016 -0.00031 -0.00016 2.79354 R8 3.55855 0.02205 0.00000 0.00000 0.00000 3.55854 R9 2.04157 0.00001 -0.00001 0.00004 0.00003 2.04159 R10 2.04376 -0.00004 0.00000 -0.00006 -0.00006 2.04370 R11 2.04403 0.00004 0.00003 0.00003 0.00006 2.04410 R12 2.04525 0.00000 -0.00006 0.00002 -0.00005 2.04521 R13 2.04335 -0.00002 -0.00004 0.00001 -0.00003 2.04332 R14 2.04488 0.00004 0.00007 -0.00002 0.00006 2.04494 R15 1.83881 -0.00056 -0.00010 -0.00013 -0.00024 1.83858 A1 1.98603 -0.00073 -0.00018 -0.00019 -0.00036 1.98567 A2 1.90725 0.00079 -0.00022 -0.00007 -0.00030 1.90695 A3 1.89276 -0.00076 0.00026 0.00016 0.00042 1.89318 A4 1.95160 -0.00110 0.00018 -0.00056 -0.00037 1.95122 A5 1.76348 0.00304 0.00048 0.00039 0.00087 1.76436 A6 1.95924 -0.00122 -0.00049 0.00034 -0.00016 1.95908 A7 1.89879 -0.00022 -0.00052 -0.00039 -0.00091 1.89787 A8 1.98310 0.00003 0.00037 -0.00001 0.00035 1.98346 A9 2.01523 -0.00006 -0.00008 0.00004 -0.00004 2.01519 A10 1.94951 0.00003 -0.00035 0.00092 0.00057 1.95008 A11 1.89516 0.00008 -0.00023 0.00077 0.00054 1.89570 A12 1.91833 -0.00010 -0.00029 -0.00010 -0.00039 1.91794 A13 1.91968 0.00005 0.00050 -0.00032 0.00018 1.91986 A14 1.90612 0.00001 -0.00007 -0.00004 -0.00010 1.90602 A15 1.90236 -0.00005 0.00008 -0.00024 -0.00016 1.90220 A16 1.92184 0.00001 0.00001 -0.00007 -0.00006 1.92177 A17 1.96538 -0.00002 -0.00010 -0.00004 -0.00015 1.96523 A18 1.89549 -0.00002 -0.00025 0.00021 -0.00003 1.89546 A19 1.90189 0.00010 0.00016 0.00037 0.00053 1.90242 A20 1.91692 -0.00001 0.00017 -0.00034 -0.00017 1.91675 A21 1.89419 -0.00002 0.00005 -0.00012 -0.00007 1.89412 A22 1.88849 -0.00003 -0.00002 -0.00008 -0.00011 1.88838 A23 1.67931 0.00593 -0.00032 -0.00053 -0.00086 1.67844 D1 1.80035 0.00143 0.00183 0.00435 0.00617 1.80653 D2 -2.28777 0.00006 0.00176 0.00341 0.00517 -2.28260 D3 -0.14696 -0.00143 0.00118 0.00388 0.00505 -0.14190 D4 1.72082 -0.00033 -0.00060 0.00018 -0.00042 1.72040 D5 -0.56447 -0.00035 -0.00037 -0.00123 -0.00159 -0.56607 D6 -0.45058 0.00006 -0.00031 0.00088 0.00057 -0.45001 D7 -2.73588 0.00004 -0.00007 -0.00053 -0.00060 -2.73648 D8 -2.53779 0.00024 -0.00009 0.00051 0.00042 -2.53737 D9 1.46009 0.00022 0.00014 -0.00089 -0.00075 1.45934 D10 1.11150 -0.00001 0.00057 -0.00021 0.00037 1.11187 D11 -3.08759 -0.00001 0.00018 0.00016 0.00034 -3.08725 D12 -0.96882 -0.00003 0.00033 -0.00020 0.00012 -0.96869 D13 -2.95693 -0.00116 0.00030 -0.00092 -0.00061 -2.95755 D14 -0.87283 -0.00117 -0.00009 -0.00055 -0.00064 -0.87348 D15 1.24594 -0.00118 0.00006 -0.00091 -0.00086 1.24508 D16 -0.98907 0.00120 0.00071 -0.00057 0.00014 -0.98893 D17 1.09502 0.00119 0.00032 -0.00021 0.00011 1.09514 D18 -3.06939 0.00118 0.00047 -0.00057 -0.00010 -3.06949 D19 2.31154 0.00053 -0.00214 0.00113 -0.00101 2.31053 D20 0.21904 0.00016 -0.00229 0.00108 -0.00120 0.21784 D21 -1.86270 0.00024 -0.00256 0.00136 -0.00120 -1.86390 D22 1.11078 0.00004 -0.00019 0.00106 0.00087 1.11165 D23 -3.04546 -0.00001 -0.00022 0.00075 0.00053 -3.04492 D24 -0.99189 0.00001 -0.00030 0.00098 0.00068 -0.99120 D25 -1.19043 0.00001 -0.00030 0.00012 -0.00019 -1.19062 D26 0.93652 -0.00003 -0.00033 -0.00019 -0.00052 0.93600 D27 2.99008 -0.00002 -0.00041 0.00004 -0.00037 2.98972 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.007978 0.001800 NO RMS Displacement 0.001175 0.001200 YES Predicted change in Energy=-9.823599D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.462090 0.026498 -0.024394 2 8 0 -0.345605 0.854567 1.118895 3 7 0 0.728717 -0.751579 -0.306344 4 1 0 0.680025 -1.697824 0.027281 5 6 0 -1.685484 -0.850855 0.117720 6 1 0 -2.561965 -0.219584 0.139328 7 1 0 -1.753936 -1.525964 -0.724381 8 1 0 -1.633077 -1.412029 1.040971 9 6 0 2.009068 -0.108253 0.057158 10 1 0 2.102218 0.060286 1.122165 11 1 0 2.820028 -0.735106 -0.287169 12 1 0 2.080524 0.845330 -0.449389 13 8 0 -0.525983 0.858706 -1.180296 14 1 0 0.134492 0.367714 -1.699236 15 1 0 -0.208926 1.767008 0.829037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416467 0.000000 3 N 1.450145 2.401078 0.000000 4 H 2.068909 2.959432 1.004518 0.000000 5 C 1.512163 2.388743 2.453172 2.514193 0.000000 6 H 2.120574 2.650586 3.363068 3.564862 1.080364 7 H 2.137519 3.323853 2.634007 2.553174 1.081477 8 H 2.139059 2.607895 2.798127 2.541591 1.081690 9 C 2.476173 2.756591 1.478276 2.072193 3.768931 10 H 2.809167 2.573466 2.141558 2.512441 4.023155 11 H 3.379555 3.811209 2.091465 2.367556 4.525150 12 H 2.704810 2.888893 2.097133 2.942151 4.169110 13 O 1.425749 2.306260 2.220604 3.073848 2.439649 14 H 1.810368 2.899894 1.883101 2.746801 2.845796 15 H 1.954946 0.967082 2.917455 3.665803 3.088592 6 7 8 9 10 6 H 0.000000 7 H 1.762252 0.000000 8 H 1.760033 1.773149 0.000000 9 C 4.573127 4.096451 3.991608 0.000000 10 H 4.774819 4.560247 4.015811 1.082277 0.000000 11 H 5.423423 4.662378 4.695991 1.081278 1.770346 12 H 4.799306 4.516829 4.594309 1.082136 1.756857 13 O 2.655059 2.720731 3.363914 2.982077 3.584165 14 H 3.316039 2.846492 3.714904 2.612566 3.453514 15 H 3.155794 3.955228 3.489899 3.005312 2.887942 11 12 13 14 15 11 H 0.000000 12 H 1.752415 0.000000 13 O 3.812309 2.707080 0.000000 14 H 3.228351 2.361626 0.972933 0.000000 15 H 4.084245 2.779469 2.227770 2.910005 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.440593 -0.032702 0.003593 2 8 0 -0.317129 -1.104409 -0.914328 3 7 0 0.732155 0.817657 0.070479 4 1 0 0.652910 1.656922 -0.475790 5 6 0 -1.689462 0.757329 -0.317059 6 1 0 -2.548486 0.118442 -0.171841 7 1 0 -1.764853 1.610436 0.343333 8 1 0 -1.665181 1.085634 -1.347438 9 6 0 2.024577 0.136881 -0.156433 10 1 0 2.107677 -0.276202 -1.153319 11 1 0 2.822669 0.846162 0.014248 12 1 0 2.129154 -0.668137 0.559128 13 8 0 -0.465712 -0.569615 1.324143 14 1 0 0.188096 0.045401 1.699495 15 1 0 -0.151470 -1.919110 -0.420297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9329816 2.8373204 2.7870821 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.0371760927 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.01D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001338 0.000026 0.000201 Ang= -0.16 deg. Keep R1 ints in memory in canonical form, NReq=4322869. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.213169898 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000427 -0.000001111 0.000052700 2 8 -0.000003097 0.000010195 -0.000030111 3 7 0.008062497 -0.015135197 0.018833902 4 1 0.000013007 0.000017012 0.000001910 5 6 0.000000798 -0.000005311 -0.000021568 6 1 0.000002937 0.000002725 0.000003060 7 1 0.000004508 0.000001138 -0.000001260 8 1 -0.000002849 -0.000005395 0.000014413 9 6 -0.000093399 -0.000034859 -0.000027932 10 1 0.000013383 0.000004453 0.000018853 11 1 0.000000400 -0.000005569 0.000000897 12 1 0.000003085 0.000012922 -0.000003355 13 8 -0.000001169 -0.000025971 0.000035466 14 1 -0.008004403 0.015155974 -0.018890420 15 1 0.000004730 0.000008995 0.000013445 ------------------------------------------------------------------- Cartesian Forces: Max 0.018890420 RMS 0.005373670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022076817 RMS 0.002942334 Search for a local minimum. Step number 4 out of a maximum of 100 on scan point 6 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.14D-07 DEPred=-9.82D-07 R= 9.31D-01 Trust test= 9.31D-01 RLast= 1.03D-02 DXMaxT set to 7.28D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00213 0.00360 0.00486 0.00522 0.01809 Eigenvalues --- 0.02054 0.05838 0.05882 0.07378 0.07582 Eigenvalues --- 0.07778 0.09297 0.12424 0.13564 0.15394 Eigenvalues --- 0.16052 0.16360 0.16722 0.17188 0.18999 Eigenvalues --- 0.19293 0.20520 0.24426 0.28104 0.31830 Eigenvalues --- 0.33786 0.35556 0.35704 0.35834 0.35848 Eigenvalues --- 0.36364 0.36493 0.37138 0.40542 0.44901 Eigenvalues --- 0.48596 0.54653 0.573041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.78273328D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.88955 0.08731 0.02314 Iteration 1 RMS(Cart)= 0.00029274 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000093 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67673 0.00000 0.00006 -0.00009 -0.00003 2.67670 R2 2.74038 0.00145 -0.00005 0.00001 -0.00004 2.74034 R3 2.85757 0.00000 -0.00001 -0.00001 -0.00001 2.85756 R4 2.69428 0.00327 0.00006 -0.00011 -0.00006 2.69422 R5 1.82752 0.00001 0.00001 0.00000 0.00001 1.82753 R6 1.89826 -0.00002 0.00000 -0.00003 -0.00003 1.89824 R7 2.79354 -0.00008 0.00004 -0.00023 -0.00020 2.79334 R8 3.55854 0.02208 0.00000 0.00000 0.00000 3.55855 R9 2.04159 0.00000 0.00000 0.00001 0.00000 2.04159 R10 2.04370 0.00000 0.00001 -0.00002 -0.00001 2.04369 R11 2.04410 0.00001 0.00000 0.00005 0.00004 2.04414 R12 2.04521 0.00002 0.00000 0.00006 0.00006 2.04527 R13 2.04332 0.00000 0.00000 0.00001 0.00001 2.04333 R14 2.04494 0.00001 0.00000 0.00003 0.00003 2.04497 R15 1.83858 -0.00037 0.00001 0.00003 0.00005 1.83863 A1 1.98567 -0.00075 0.00002 0.00009 0.00011 1.98578 A2 1.90695 0.00085 0.00001 0.00000 0.00001 1.90696 A3 1.89318 -0.00078 -0.00002 -0.00004 -0.00005 1.89313 A4 1.95122 -0.00102 0.00006 -0.00008 -0.00002 1.95120 A5 1.76436 0.00288 -0.00004 -0.00007 -0.00011 1.76425 A6 1.95908 -0.00117 -0.00004 0.00009 0.00005 1.95913 A7 1.89787 0.00003 0.00004 0.00009 0.00013 1.89800 A8 1.98346 0.00002 0.00000 0.00005 0.00005 1.98350 A9 2.01519 -0.00002 -0.00001 -0.00008 -0.00009 2.01510 A10 1.95008 0.00000 -0.00010 0.00003 -0.00008 1.95000 A11 1.89570 -0.00001 -0.00009 0.00008 0.00000 1.89570 A12 1.91794 -0.00001 0.00001 -0.00007 -0.00006 1.91788 A13 1.91986 0.00000 0.00004 -0.00001 0.00003 1.91989 A14 1.90602 0.00001 0.00000 0.00004 0.00005 1.90606 A15 1.90220 0.00000 0.00003 -0.00006 -0.00004 1.90217 A16 1.92177 0.00000 0.00001 0.00002 0.00003 1.92180 A17 1.96523 0.00002 0.00000 0.00012 0.00012 1.96535 A18 1.89546 -0.00001 -0.00002 0.00000 -0.00003 1.89543 A19 1.90242 0.00000 -0.00004 0.00007 0.00003 1.90245 A20 1.91675 -0.00001 0.00004 -0.00012 -0.00008 1.91667 A21 1.89412 -0.00001 0.00001 -0.00004 -0.00003 1.89409 A22 1.88838 0.00000 0.00001 -0.00002 -0.00001 1.88837 A23 1.67844 0.00619 0.00006 0.00021 0.00026 1.67871 D1 1.80653 0.00129 -0.00047 -0.00010 -0.00057 1.80596 D2 -2.28260 0.00005 -0.00037 -0.00013 -0.00050 -2.28310 D3 -0.14190 -0.00134 -0.00042 -0.00004 -0.00046 -0.14237 D4 1.72040 -0.00024 -0.00002 -0.00042 -0.00045 1.71996 D5 -0.56607 -0.00024 0.00013 -0.00043 -0.00029 -0.56636 D6 -0.45001 0.00002 -0.00010 -0.00043 -0.00053 -0.45054 D7 -2.73648 0.00003 0.00006 -0.00044 -0.00038 -2.73686 D8 -2.53737 0.00020 -0.00006 -0.00047 -0.00052 -2.53789 D9 1.45934 0.00021 0.00010 -0.00047 -0.00037 1.45897 D10 1.11187 -0.00003 0.00003 0.00002 0.00004 1.11191 D11 -3.08725 -0.00003 -0.00002 0.00008 0.00006 -3.08719 D12 -0.96869 -0.00002 0.00002 0.00005 0.00007 -0.96862 D13 -2.95755 -0.00110 0.00010 0.00008 0.00018 -2.95736 D14 -0.87348 -0.00110 0.00006 0.00014 0.00020 -0.87328 D15 1.24508 -0.00110 0.00010 0.00011 0.00021 1.24529 D16 -0.98893 0.00113 0.00007 0.00000 0.00007 -0.98887 D17 1.09514 0.00113 0.00002 0.00006 0.00008 1.09522 D18 -3.06949 0.00113 0.00006 0.00003 0.00009 -3.06940 D19 2.31053 0.00048 -0.00013 -0.00022 -0.00036 2.31018 D20 0.21784 0.00022 -0.00013 -0.00028 -0.00041 0.21743 D21 -1.86390 0.00028 -0.00016 -0.00018 -0.00034 -1.86424 D22 1.11165 0.00000 -0.00012 0.00035 0.00023 1.11188 D23 -3.04492 0.00000 -0.00008 0.00027 0.00019 -3.04474 D24 -0.99120 0.00000 -0.00011 0.00028 0.00017 -0.99103 D25 -1.19062 0.00000 -0.00001 0.00033 0.00032 -1.19030 D26 0.93600 0.00000 0.00002 0.00026 0.00028 0.93628 D27 2.98972 0.00000 -0.00001 0.00027 0.00026 2.98998 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000979 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-4.983841D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4165 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4501 -DE/DX = 0.0014 ! ! R3 R(1,5) 1.5122 -DE/DX = 0.0 ! ! R4 R(1,13) 1.4257 -DE/DX = 0.0033 ! ! R5 R(2,15) 0.9671 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0045 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4783 -DE/DX = -0.0001 ! ! R8 R(3,14) 1.8831 -DE/DX = 0.0221 ! ! R9 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0815 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0817 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0823 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0813 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0821 -DE/DX = 0.0 ! ! R15 R(13,14) 0.9729 -DE/DX = -0.0004 ! ! A1 A(2,1,3) 113.7702 -DE/DX = -0.0007 ! ! A2 A(2,1,5) 109.2603 -DE/DX = 0.0009 ! ! A3 A(2,1,13) 108.4714 -DE/DX = -0.0008 ! ! A4 A(3,1,5) 111.7969 -DE/DX = -0.001 ! ! A5 A(3,1,13) 101.0902 -DE/DX = 0.0029 ! ! A6 A(5,1,13) 112.2469 -DE/DX = -0.0012 ! ! A7 A(1,2,15) 108.74 -DE/DX = 0.0 ! ! A8 A(1,3,4) 113.6436 -DE/DX = 0.0 ! ! A9 A(1,3,9) 115.4619 -DE/DX = 0.0 ! ! A10 A(4,3,9) 111.7314 -DE/DX = 0.0 ! ! A11 A(1,5,6) 108.6157 -DE/DX = 0.0 ! ! A12 A(1,5,7) 109.89 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.0 -DE/DX = 0.0 ! ! A14 A(6,5,7) 109.2068 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.9882 -DE/DX = 0.0 ! ! A16 A(7,5,8) 110.1096 -DE/DX = 0.0 ! ! A17 A(3,9,10) 112.5995 -DE/DX = 0.0 ! ! A18 A(3,9,11) 108.6018 -DE/DX = 0.0 ! ! A19 A(3,9,12) 109.0005 -DE/DX = 0.0 ! ! A20 A(10,9,11) 109.8216 -DE/DX = 0.0 ! ! A21 A(10,9,12) 108.525 -DE/DX = 0.0 ! ! A22 A(11,9,12) 108.1964 -DE/DX = 0.0 ! ! A23 A(1,13,14) 96.1678 -DE/DX = 0.0062 ! ! D1 D(3,1,2,15) 103.5063 -DE/DX = 0.0013 ! ! D2 D(5,1,2,15) -130.7833 -DE/DX = 0.0001 ! ! D3 D(13,1,2,15) -8.1305 -DE/DX = -0.0013 ! ! D4 D(2,1,3,4) 98.5717 -DE/DX = -0.0002 ! ! D5 D(2,1,3,9) -32.4334 -DE/DX = -0.0002 ! ! D6 D(5,1,3,4) -25.7836 -DE/DX = 0.0 ! ! D7 D(5,1,3,9) -156.7887 -DE/DX = 0.0 ! ! D8 D(13,1,3,4) -145.3807 -DE/DX = 0.0002 ! ! D9 D(13,1,3,9) 83.6142 -DE/DX = 0.0002 ! ! D10 D(2,1,5,6) 63.7053 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) -176.8863 -DE/DX = 0.0 ! ! D12 D(2,1,5,8) -55.502 -DE/DX = 0.0 ! ! D13 D(3,1,5,6) -169.4549 -DE/DX = -0.0011 ! ! D14 D(3,1,5,7) -50.0465 -DE/DX = -0.0011 ! ! D15 D(3,1,5,8) 71.3378 -DE/DX = -0.0011 ! ! D16 D(13,1,5,6) -56.6616 -DE/DX = 0.0011 ! ! D17 D(13,1,5,7) 62.7468 -DE/DX = 0.0011 ! ! D18 D(13,1,5,8) -175.8689 -DE/DX = 0.0011 ! ! D19 D(2,1,13,14) 132.3837 -DE/DX = 0.0005 ! ! D20 D(3,1,13,14) 12.4811 -DE/DX = 0.0002 ! ! D21 D(5,1,13,14) -106.7934 -DE/DX = 0.0003 ! ! D22 D(1,3,9,10) 63.6927 -DE/DX = 0.0 ! ! D23 D(1,3,9,11) -174.4612 -DE/DX = 0.0 ! ! D24 D(1,3,9,12) -56.7918 -DE/DX = 0.0 ! ! D25 D(4,3,9,10) -68.2174 -DE/DX = 0.0 ! ! D26 D(4,3,9,11) 53.6287 -DE/DX = 0.0 ! ! D27 D(4,3,9,12) 171.2981 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02078000 RMS(Int)= 0.00858979 Iteration 2 RMS(Cart)= 0.00026133 RMS(Int)= 0.00858642 Iteration 3 RMS(Cart)= 0.00000814 RMS(Int)= 0.00858642 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00858642 Iteration 1 RMS(Cart)= 0.00278329 RMS(Int)= 0.00115576 Iteration 2 RMS(Cart)= 0.00037449 RMS(Int)= 0.00122127 Iteration 3 RMS(Cart)= 0.00005044 RMS(Int)= 0.00123946 Iteration 4 RMS(Cart)= 0.00000679 RMS(Int)= 0.00124206 Iteration 5 RMS(Cart)= 0.00000092 RMS(Int)= 0.00124242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.462585 0.025624 -0.025147 2 8 0 -0.352189 0.849884 1.121475 3 7 0 0.723966 -0.743218 -0.316419 4 1 0 0.679402 -1.692146 0.010048 5 6 0 -1.690401 -0.845635 0.116243 6 1 0 -2.563842 -0.210103 0.135961 7 1 0 -1.760905 -1.521309 -0.725229 8 1 0 -1.642014 -1.406048 1.040201 9 6 0 2.003679 -0.098956 0.047249 10 1 0 2.100598 0.061362 1.113222 11 1 0 2.815171 -0.720574 -0.305235 12 1 0 2.070315 0.858876 -0.451922 13 8 0 -0.501596 0.844668 -1.173249 14 1 0 0.169744 0.313563 -1.641373 15 1 0 -0.211338 1.762926 0.835523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416451 0.000000 3 N 1.443558 2.400755 0.000000 4 H 2.063033 2.959961 1.004505 0.000000 5 C 1.512157 2.382455 2.454965 2.518695 0.000000 6 H 2.120567 2.643146 3.361330 3.568044 1.080365 7 H 2.137464 3.319240 2.635741 2.554391 1.081472 8 H 2.139090 2.599901 2.806710 2.555786 1.081712 9 C 2.470469 2.757603 1.478172 2.072039 3.769418 10 H 2.804829 2.576431 2.141574 2.512286 4.023467 11 H 3.373269 3.812349 2.091357 2.367460 4.526970 12 H 2.700375 2.888630 2.097075 2.942069 4.167872 13 O 1.410848 2.299588 2.181179 3.038153 2.435810 14 H 1.759243 2.862409 1.783101 2.647604 2.809465 15 H 1.955018 0.967085 2.912477 3.662288 3.083761 6 7 8 9 10 6 H 0.000000 7 H 1.762276 0.000000 8 H 1.760029 1.773178 0.000000 9 C 4.569734 4.097792 3.998190 0.000000 10 H 4.773440 4.560258 4.020668 1.082310 0.000000 11 H 5.421163 4.664551 4.706014 1.081282 1.770327 12 H 4.792049 4.518653 4.597575 1.082153 1.756878 13 O 2.660719 2.717430 3.356432 2.942183 3.551469 14 H 3.302367 2.816643 3.664747 2.526842 3.373365 15 H 3.149048 3.952633 3.482977 2.999047 2.884005 11 12 13 14 15 11 H 0.000000 12 H 1.752424 0.000000 13 O 3.768869 2.671187 0.000000 14 H 3.138947 2.307451 0.975659 0.000000 15 H 4.077849 2.771418 2.227692 2.894977 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441708 -0.033235 0.012546 2 8 0 -0.331251 -1.194120 -0.791494 3 7 0 0.723915 0.817879 -0.015536 4 1 0 0.637622 1.598756 -0.641488 5 6 0 -1.702719 0.708040 -0.370833 6 1 0 -2.553379 0.082017 -0.143542 7 1 0 -1.775778 1.626806 0.194951 8 1 0 -1.697512 0.923430 -1.430871 9 6 0 2.015999 0.120347 -0.185714 10 1 0 2.091570 -0.389067 -1.137650 11 1 0 2.813665 0.844449 -0.093104 12 1 0 2.129020 -0.609871 0.604895 13 8 0 -0.422750 -0.415745 1.370419 14 1 0 0.241014 0.258926 1.607372 15 1 0 -0.151053 -1.952586 -0.219208 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9938112 2.8618931 2.7965466 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 277.0786975852 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 9.91D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998562 0.053115 -0.007031 -0.002004 Ang= 6.15 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322884. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.207279187 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006971020 0.000987713 0.011067137 2 8 0.001019190 -0.000090443 0.001335842 3 7 0.014214155 -0.024583774 0.023705679 4 1 0.000967843 -0.000456259 -0.000010253 5 6 0.000619614 -0.001260483 -0.000275134 6 1 0.000169121 0.000105887 -0.000042339 7 1 -0.000206319 -0.000155167 -0.000086860 8 1 -0.000099303 -0.000063684 -0.000010195 9 6 0.001085897 0.000196449 0.000619843 10 1 -0.000176985 -0.000098740 -0.000062245 11 1 -0.000128061 -0.000038318 0.000023566 12 1 -0.000098761 -0.000101836 0.000070319 13 8 -0.002200042 0.005788315 -0.008661993 14 1 -0.008342400 0.019848127 -0.027600682 15 1 0.000147073 -0.000077788 -0.000072685 ------------------------------------------------------------------- Cartesian Forces: Max 0.027600682 RMS 0.008009730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032143853 RMS 0.004568883 Search for a local minimum. Step number 1 out of a maximum of 100 on scan point 7 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00214 0.00360 0.00486 0.00522 0.01810 Eigenvalues --- 0.02055 0.05838 0.05882 0.07366 0.07575 Eigenvalues --- 0.07777 0.09317 0.12429 0.13576 0.15391 Eigenvalues --- 0.16054 0.16358 0.16716 0.17191 0.19015 Eigenvalues --- 0.19283 0.20454 0.24443 0.28101 0.31831 Eigenvalues --- 0.33799 0.35557 0.35705 0.35834 0.35850 Eigenvalues --- 0.36364 0.36493 0.37136 0.40519 0.44903 Eigenvalues --- 0.48584 0.54644 0.570651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.95142279D-04 EMin= 2.13545315D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02355700 RMS(Int)= 0.00027931 Iteration 2 RMS(Cart)= 0.00039539 RMS(Int)= 0.00002943 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002943 Iteration 1 RMS(Cart)= 0.00000781 RMS(Int)= 0.00000322 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67670 0.00102 0.00000 -0.00426 -0.00426 2.67245 R2 2.72793 0.00795 0.00000 0.02472 0.02469 2.75262 R3 2.85756 0.00036 0.00000 -0.00210 -0.00210 2.85546 R4 2.66612 0.01391 0.00000 0.02894 0.02886 2.69498 R5 1.82753 -0.00003 0.00000 0.00018 0.00018 1.82771 R6 1.89824 0.00038 0.00000 0.00155 0.00155 1.89979 R7 2.79334 0.00073 0.00000 0.00459 0.00459 2.79793 R8 3.36957 0.03214 0.00000 0.00000 0.00000 3.36957 R9 2.04159 -0.00008 0.00000 0.00017 0.00017 2.04177 R10 2.04369 0.00018 0.00000 -0.00004 -0.00004 2.04365 R11 2.04414 0.00002 0.00000 -0.00010 -0.00010 2.04404 R12 2.04527 -0.00009 0.00000 -0.00093 -0.00093 2.04434 R13 2.04333 -0.00008 0.00000 -0.00025 -0.00025 2.04308 R14 2.04497 -0.00013 0.00000 -0.00021 -0.00021 2.04476 R15 1.84373 0.00248 0.00000 0.00617 0.00619 1.84992 A1 1.99238 -0.00093 0.00000 -0.00510 -0.00505 1.98733 A2 1.89956 0.00140 0.00000 0.01155 0.01152 1.91108 A3 1.89978 0.00010 0.00000 0.00785 0.00784 1.90762 A4 1.95994 -0.00164 0.00000 -0.00439 -0.00438 1.95556 A5 1.73932 0.00212 0.00000 -0.00809 -0.00818 1.73113 A6 1.96939 -0.00109 0.00000 -0.00335 -0.00340 1.96599 A7 1.89800 -0.00016 0.00000 -0.00057 -0.00057 1.89743 A8 1.98350 0.00095 0.00000 0.00116 0.00112 1.98462 A9 2.01510 -0.00031 0.00000 -0.00326 -0.00328 2.01182 A10 1.95000 -0.00080 0.00000 -0.00736 -0.00738 1.94263 A11 1.89570 -0.00037 0.00000 -0.00037 -0.00037 1.89533 A12 1.91788 0.00032 0.00000 -0.00038 -0.00038 1.91750 A13 1.91989 0.00018 0.00000 0.00125 0.00125 1.92114 A14 1.90606 -0.00002 0.00000 -0.00143 -0.00143 1.90463 A15 1.90217 0.00005 0.00000 0.00025 0.00025 1.90242 A16 1.92180 -0.00016 0.00000 0.00065 0.00065 1.92245 A17 1.96535 -0.00026 0.00000 -0.00081 -0.00081 1.96454 A18 1.89543 -0.00007 0.00000 -0.00196 -0.00196 1.89347 A19 1.90245 -0.00003 0.00000 -0.00061 -0.00061 1.90184 A20 1.91667 0.00013 0.00000 0.00177 0.00177 1.91844 A21 1.89409 0.00012 0.00000 0.00110 0.00110 1.89518 A22 1.88837 0.00012 0.00000 0.00056 0.00056 1.88893 A23 1.62623 0.00610 0.00000 -0.00346 -0.00360 1.62263 D1 1.79482 0.00121 0.00000 -0.01530 -0.01534 1.77948 D2 -2.28362 -0.00054 0.00000 -0.01565 -0.01570 -2.29932 D3 -0.13071 -0.00094 0.00000 -0.00749 -0.00740 -0.13811 D4 1.72207 -0.00045 0.00000 0.03565 0.03565 1.75772 D5 -0.56424 0.00009 0.00000 0.04868 0.04868 -0.51556 D6 -0.45080 -0.00025 0.00000 0.02768 0.02768 -0.42312 D7 -2.73712 0.00029 0.00000 0.04070 0.04071 -2.69641 D8 -2.53975 0.00052 0.00000 0.03806 0.03805 -2.50171 D9 1.45712 0.00106 0.00000 0.05108 0.05108 1.50820 D10 1.11209 0.00058 0.00000 0.00349 0.00349 1.11558 D11 -3.08701 0.00051 0.00000 0.00129 0.00130 -3.08571 D12 -0.96844 0.00063 0.00000 0.00266 0.00267 -0.96578 D13 -2.94778 -0.00078 0.00000 0.00251 0.00253 -2.94525 D14 -0.86369 -0.00084 0.00000 0.00032 0.00034 -0.86335 D15 1.25488 -0.00072 0.00000 0.00169 0.00171 1.25659 D16 -0.99863 0.00019 0.00000 -0.01230 -0.01232 -1.01095 D17 1.08546 0.00012 0.00000 -0.01449 -0.01451 1.07095 D18 -3.07916 0.00024 0.00000 -0.01312 -0.01314 -3.09230 D19 2.30579 -0.00050 0.00000 -0.04163 -0.04165 2.26413 D20 0.21521 -0.00053 0.00000 -0.03499 -0.03497 0.18024 D21 -1.86680 0.00063 0.00000 -0.02374 -0.02377 -1.89057 D22 1.11188 0.00016 0.00000 -0.00888 -0.00887 1.10301 D23 -3.04474 0.00011 0.00000 -0.00854 -0.00853 -3.05327 D24 -0.99103 0.00020 0.00000 -0.00932 -0.00931 -1.00034 D25 -1.19030 -0.00014 0.00000 -0.00011 -0.00012 -1.19042 D26 0.93628 -0.00019 0.00000 0.00023 0.00022 0.93649 D27 2.98998 -0.00010 0.00000 -0.00054 -0.00056 2.98942 Item Value Threshold Converged? Maximum Force 0.009120 0.000450 NO RMS Force 0.001595 0.000300 NO Maximum Displacement 0.073947 0.001800 NO RMS Displacement 0.023574 0.001200 NO Predicted change in Energy=-3.510251D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.471655 0.033249 -0.028804 2 8 0 -0.341900 0.864656 1.107806 3 7 0 0.726187 -0.736673 -0.335633 4 1 0 0.681561 -1.693082 -0.029084 5 6 0 -1.688289 -0.849058 0.127990 6 1 0 -2.567631 -0.221814 0.154564 7 1 0 -1.761554 -1.526590 -0.711725 8 1 0 -1.625617 -1.406986 1.052528 9 6 0 2.003867 -0.103241 0.062463 10 1 0 2.084600 0.031332 1.132838 11 1 0 2.817648 -0.719511 -0.293703 12 1 0 2.079473 0.865503 -0.413600 13 8 0 -0.528236 0.843207 -1.201233 14 1 0 0.166389 0.323876 -1.655220 15 1 0 -0.196839 1.774045 0.812160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.414198 0.000000 3 N 1.456622 2.405946 0.000000 4 H 2.076084 2.980271 1.005326 0.000000 5 C 1.511043 2.389481 2.461152 2.520563 0.000000 6 H 2.119387 2.653859 3.369660 3.571500 1.080456 7 H 2.136193 3.323276 2.637094 2.542150 1.081452 8 H 2.138968 2.609854 2.811990 2.564138 1.081657 9 C 2.480960 2.744483 1.480602 2.069895 3.767300 10 H 2.807820 2.565728 2.142785 2.508422 4.002437 11 H 3.384720 3.802178 2.091953 2.362357 4.527481 12 H 2.710898 2.859672 2.098674 2.940810 4.174814 13 O 1.426121 2.316644 2.195190 3.044717 2.444651 14 H 1.771099 2.860964 1.783101 2.641560 2.827621 15 H 1.952719 0.967180 2.910860 3.674268 3.094055 6 7 8 9 10 6 H 0.000000 7 H 1.761437 0.000000 8 H 1.760217 1.773519 0.000000 9 C 4.573963 4.099229 3.981599 0.000000 10 H 4.760710 4.541193 3.980065 1.081818 0.000000 11 H 5.426775 4.668534 4.693353 1.081149 1.770916 12 H 4.806313 4.534807 4.587093 1.082042 1.757082 13 O 2.670504 2.715995 3.368538 2.983996 3.596378 14 H 3.323848 2.833967 3.679547 2.551311 3.396820 15 H 3.168049 3.957871 3.495445 2.988202 2.888745 11 12 13 14 15 11 H 0.000000 12 H 1.752583 0.000000 13 O 3.802714 2.724153 0.000000 14 H 3.157778 2.344115 0.978934 0.000000 15 H 4.065450 2.740352 2.242773 2.884942 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.448043 -0.039119 0.006888 2 8 0 -0.309186 -1.183976 -0.811633 3 7 0 0.729033 0.818735 0.024923 4 1 0 0.648983 1.627436 -0.566918 5 6 0 -1.694668 0.716724 -0.390450 6 1 0 -2.553710 0.091034 -0.195659 7 1 0 -1.776705 1.623131 0.193703 8 1 0 -1.664215 0.954684 -1.445168 9 6 0 2.020114 0.124780 -0.184172 10 1 0 2.088616 -0.339610 -1.158841 11 1 0 2.819072 0.842726 -0.061271 12 1 0 2.134135 -0.641160 0.571572 13 8 0 -0.460489 -0.437428 1.376200 14 1 0 0.224010 0.216515 1.625464 15 1 0 -0.130442 -1.948972 -0.247480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9358689 2.8429809 2.7875258 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.1924337091 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.01D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.008960 0.006174 -0.000061 Ang= -1.25 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322870. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.207617147 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000468052 0.000156878 0.000046053 2 8 -0.000001130 0.000026586 -0.000227256 3 7 0.011009132 -0.019747388 0.024787494 4 1 -0.000104084 0.000084481 -0.000133439 5 6 0.000025774 -0.000038242 -0.000057373 6 1 -0.000051371 -0.000025215 0.000037039 7 1 0.000016660 0.000015401 0.000005630 8 1 0.000003167 -0.000011017 0.000053720 9 6 -0.000413852 -0.000109408 -0.000194216 10 1 0.000087082 0.000018614 0.000089300 11 1 0.000020507 -0.000009870 0.000025806 12 1 0.000031845 0.000010654 0.000018774 13 8 0.000247482 -0.000163948 0.000526202 14 1 -0.010418477 0.019740041 -0.025043645 15 1 0.000015317 0.000052432 0.000065912 ------------------------------------------------------------------- Cartesian Forces: Max 0.025043645 RMS 0.007074112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028927302 RMS 0.003855377 Search for a local minimum. Step number 2 out of a maximum of 100 on scan point 7 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.38D-04 DEPred=-3.51D-04 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 1.2243D+00 3.9026D-01 Trust test= 9.63D-01 RLast= 1.30D-01 DXMaxT set to 7.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00361 0.00483 0.00522 0.01831 Eigenvalues --- 0.02064 0.05843 0.05876 0.07372 0.07584 Eigenvalues --- 0.07788 0.09241 0.12400 0.13523 0.15406 Eigenvalues --- 0.16081 0.16358 0.16729 0.17210 0.18975 Eigenvalues --- 0.19270 0.20470 0.24391 0.28345 0.32090 Eigenvalues --- 0.33807 0.35597 0.35740 0.35830 0.35947 Eigenvalues --- 0.36366 0.36512 0.37320 0.40510 0.44836 Eigenvalues --- 0.48595 0.54638 0.568311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.08942148D-06 EMin= 2.13827856D-03 Quartic linear search produced a step of -0.00887. Iteration 1 RMS(Cart)= 0.00257092 RMS(Int)= 0.00000521 Iteration 2 RMS(Cart)= 0.00000536 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67245 -0.00008 0.00004 -0.00078 -0.00074 2.67171 R2 2.75262 0.00195 -0.00022 0.00110 0.00088 2.75350 R3 2.85546 0.00004 0.00002 0.00005 0.00007 2.85553 R4 2.69498 0.00395 -0.00026 -0.00048 -0.00073 2.69425 R5 1.82771 0.00003 0.00000 0.00002 0.00002 1.82772 R6 1.89979 -0.00012 -0.00001 -0.00029 -0.00030 1.89949 R7 2.79793 -0.00029 -0.00004 -0.00138 -0.00142 2.79651 R8 3.36957 0.02893 0.00000 0.00000 0.00000 3.36957 R9 2.04177 0.00003 0.00000 0.00006 0.00006 2.04183 R10 2.04365 -0.00002 0.00000 -0.00003 -0.00003 2.04362 R11 2.04404 0.00005 0.00000 0.00016 0.00016 2.04420 R12 2.04434 0.00010 0.00001 0.00033 0.00034 2.04468 R13 2.04308 0.00001 0.00000 0.00007 0.00007 2.04315 R14 2.04476 0.00000 0.00000 0.00001 0.00001 2.04478 R15 1.84992 -0.00061 -0.00005 0.00042 0.00037 1.85029 A1 1.98733 -0.00096 0.00004 0.00041 0.00046 1.98778 A2 1.91108 0.00114 -0.00010 -0.00001 -0.00011 1.91097 A3 1.90762 -0.00105 -0.00007 -0.00034 -0.00041 1.90721 A4 1.95556 -0.00135 0.00004 -0.00063 -0.00059 1.95498 A5 1.73113 0.00366 0.00007 -0.00103 -0.00096 1.73017 A6 1.96599 -0.00141 0.00003 0.00160 0.00163 1.96762 A7 1.89743 0.00014 0.00001 0.00049 0.00050 1.89792 A8 1.98462 -0.00006 -0.00001 0.00040 0.00039 1.98501 A9 2.01182 0.00002 0.00003 0.00045 0.00048 2.01230 A10 1.94263 0.00007 0.00007 0.00150 0.00157 1.94419 A11 1.89533 0.00009 0.00000 0.00071 0.00071 1.89604 A12 1.91750 -0.00003 0.00000 -0.00018 -0.00017 1.91732 A13 1.92114 -0.00003 -0.00001 -0.00028 -0.00029 1.92086 A14 1.90463 -0.00001 0.00001 0.00007 0.00009 1.90472 A15 1.90242 -0.00004 0.00000 -0.00031 -0.00031 1.90211 A16 1.92245 0.00002 -0.00001 -0.00001 -0.00001 1.92244 A17 1.96454 0.00010 0.00001 0.00085 0.00086 1.96540 A18 1.89347 -0.00001 0.00002 0.00009 0.00011 1.89358 A19 1.90184 0.00004 0.00001 0.00002 0.00002 1.90186 A20 1.91844 -0.00007 -0.00002 -0.00071 -0.00073 1.91771 A21 1.89518 -0.00005 -0.00001 -0.00008 -0.00009 1.89510 A22 1.88893 -0.00002 0.00000 -0.00020 -0.00021 1.88872 A23 1.62263 0.00836 0.00003 0.00093 0.00096 1.62359 D1 1.77948 0.00164 0.00014 -0.00680 -0.00666 1.77282 D2 -2.29932 0.00003 0.00014 -0.00733 -0.00719 -2.30650 D3 -0.13811 -0.00168 0.00007 -0.00556 -0.00549 -0.14361 D4 1.75772 -0.00021 -0.00032 0.00655 0.00623 1.76395 D5 -0.51556 -0.00027 -0.00043 0.00350 0.00306 -0.51250 D6 -0.42312 0.00013 -0.00025 0.00674 0.00650 -0.41663 D7 -2.69641 0.00007 -0.00036 0.00369 0.00333 -2.69308 D8 -2.50171 0.00028 -0.00034 0.00573 0.00539 -2.49632 D9 1.50820 0.00022 -0.00045 0.00268 0.00222 1.51042 D10 1.11558 -0.00004 -0.00003 -0.00090 -0.00093 1.11465 D11 -3.08571 -0.00002 -0.00001 -0.00049 -0.00050 -3.08621 D12 -0.96578 -0.00004 -0.00002 -0.00079 -0.00081 -0.96659 D13 -2.94525 -0.00144 -0.00002 -0.00083 -0.00086 -2.94610 D14 -0.86335 -0.00142 0.00000 -0.00042 -0.00042 -0.86378 D15 1.25659 -0.00143 -0.00002 -0.00073 -0.00074 1.25585 D16 -1.01095 0.00144 0.00011 -0.00154 -0.00143 -1.01238 D17 1.07095 0.00146 0.00013 -0.00113 -0.00100 1.06995 D18 -3.09230 0.00145 0.00012 -0.00143 -0.00132 -3.09362 D19 2.26413 0.00068 0.00037 0.00350 0.00387 2.26800 D20 0.18024 0.00036 0.00031 0.00367 0.00398 0.18422 D21 -1.89057 0.00044 0.00021 0.00433 0.00454 -1.88603 D22 1.10301 0.00002 0.00008 0.00067 0.00075 1.10376 D23 -3.05327 -0.00001 0.00008 0.00039 0.00047 -3.05280 D24 -1.00034 -0.00001 0.00008 0.00021 0.00029 -1.00005 D25 -1.19042 0.00002 0.00000 -0.00179 -0.00179 -1.19221 D26 0.93649 -0.00001 0.00000 -0.00207 -0.00208 0.93442 D27 2.98942 -0.00001 0.00000 -0.00226 -0.00225 2.98717 Item Value Threshold Converged? Maximum Force 0.000375 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.009842 0.001800 NO RMS Displacement 0.002570 0.001200 NO Predicted change in Energy=-2.410591D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.472327 0.034398 -0.029354 2 8 0 -0.343265 0.866622 1.106248 3 7 0 0.726249 -0.735233 -0.336257 4 1 0 0.680452 -1.692875 -0.034292 5 6 0 -1.687810 -0.849330 0.128735 6 1 0 -2.568321 -0.223711 0.156213 7 1 0 -1.760728 -1.527232 -0.710690 8 1 0 -1.623345 -1.406925 1.053451 9 6 0 2.003172 -0.103452 0.064090 10 1 0 2.084071 0.028803 1.134924 11 1 0 2.817141 -0.719119 -0.292800 12 1 0 2.079573 0.866284 -0.409835 13 8 0 -0.528078 0.843525 -1.201924 14 1 0 0.164202 0.322078 -1.657486 15 1 0 -0.192981 1.775080 0.810323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413806 0.000000 3 N 1.457088 2.406371 0.000000 4 H 2.076631 2.983262 1.005165 0.000000 5 C 1.511081 2.389106 2.461081 2.519288 0.000000 6 H 2.119964 2.653727 3.370219 3.570611 1.080487 7 H 2.136090 3.322800 2.636762 2.538564 1.081435 8 H 2.138860 2.609677 2.811237 2.563676 1.081743 9 C 2.481094 2.744613 1.479851 2.070153 3.766147 10 H 2.809048 2.568020 2.142851 2.510256 4.001328 11 H 3.384937 3.802641 2.091406 2.362301 4.526504 12 H 2.710903 2.858085 2.098037 2.940726 4.174514 13 O 1.425733 2.315674 2.194355 3.042571 2.445689 14 H 1.771649 2.862215 1.783101 2.638429 2.827142 15 H 1.952708 0.967188 2.908832 3.674639 3.096225 6 7 8 9 10 6 H 0.000000 7 H 1.761503 0.000000 8 H 1.760117 1.773567 0.000000 9 C 4.574002 4.098094 3.978631 0.000000 10 H 4.760924 4.539825 3.976542 1.081999 0.000000 11 H 5.426808 4.667394 4.690777 1.081186 1.770642 12 H 4.807434 4.535123 4.584789 1.082049 1.757179 13 O 2.673223 2.716841 3.369103 2.984423 3.598327 14 H 3.324766 2.832265 3.678853 2.554742 3.401391 15 H 3.172581 3.959366 3.497172 2.984767 2.887875 11 12 13 14 15 11 H 0.000000 12 H 1.752486 0.000000 13 O 3.802481 2.725393 0.000000 14 H 3.159834 2.349774 0.979130 0.000000 15 H 4.061865 2.734812 2.242593 2.885979 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.448442 -0.039610 0.007177 2 8 0 -0.309966 -1.182847 -0.812995 3 7 0 0.729352 0.817990 0.027893 4 1 0 0.648315 1.630778 -0.557911 5 6 0 -1.693884 0.718186 -0.390298 6 1 0 -2.554201 0.093209 -0.198697 7 1 0 -1.775784 1.623365 0.195745 8 1 0 -1.661327 0.958515 -1.444504 9 6 0 2.019668 0.125443 -0.185233 10 1 0 2.088552 -0.334394 -1.162231 11 1 0 2.818790 0.842752 -0.059392 12 1 0 2.134281 -0.644016 0.566849 13 8 0 -0.460474 -0.440563 1.375317 14 1 0 0.221548 0.215200 1.627339 15 1 0 -0.126175 -1.948172 -0.250900 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9344919 2.8435257 2.7880822 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.2058589837 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.01D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001060 0.000042 0.000057 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=4322870. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.207619163 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015869 0.000038162 -0.000052381 2 8 0.000032025 0.000025966 -0.000006426 3 7 0.010616851 -0.019835472 0.024706905 4 1 -0.000029132 0.000018848 0.000046434 5 6 -0.000022667 0.000005628 -0.000045729 6 1 -0.000000312 -0.000000631 0.000003815 7 1 -0.000013195 -0.000012159 -0.000003434 8 1 0.000018671 0.000013041 -0.000007340 9 6 -0.000089130 -0.000040355 -0.000075109 10 1 0.000007911 0.000007655 0.000012212 11 1 0.000026018 0.000003463 0.000009317 12 1 0.000031174 0.000014962 0.000015810 13 8 -0.000097319 -0.000071408 0.000076662 14 1 -0.010457636 0.019819103 -0.024703121 15 1 -0.000007390 0.000013197 0.000022385 ------------------------------------------------------------------- Cartesian Forces: Max 0.024706905 RMS 0.007038071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028922941 RMS 0.003853615 Search for a local minimum. Step number 3 out of a maximum of 100 on scan point 7 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.02D-06 DEPred=-2.41D-06 R= 8.36D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 1.2243D+00 5.6071D-02 Trust test= 8.36D-01 RLast= 1.87D-02 DXMaxT set to 7.28D-01 ITU= 1 1 0 Eigenvalues --- 0.00223 0.00363 0.00474 0.00519 0.02034 Eigenvalues --- 0.02300 0.05806 0.05878 0.07366 0.07562 Eigenvalues --- 0.07790 0.09022 0.12315 0.13312 0.15299 Eigenvalues --- 0.16266 0.16357 0.16743 0.17255 0.18921 Eigenvalues --- 0.19421 0.20395 0.24608 0.27800 0.31687 Eigenvalues --- 0.33848 0.35554 0.35634 0.35843 0.35883 Eigenvalues --- 0.36356 0.36480 0.36981 0.40485 0.44768 Eigenvalues --- 0.48619 0.54542 0.566021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.06545853D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82998 0.17002 Iteration 1 RMS(Cart)= 0.00079566 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67171 0.00004 0.00013 0.00000 0.00013 2.67183 R2 2.75350 0.00191 -0.00015 0.00027 0.00012 2.75362 R3 2.85553 0.00001 -0.00001 0.00005 0.00004 2.85557 R4 2.69425 0.00416 0.00012 -0.00049 -0.00037 2.69388 R5 1.82772 0.00000 0.00000 0.00001 0.00000 1.82772 R6 1.89949 0.00000 0.00005 -0.00007 -0.00002 1.89947 R7 2.79651 -0.00004 0.00024 -0.00032 -0.00008 2.79643 R8 3.36957 0.02892 0.00000 0.00000 0.00000 3.36957 R9 2.04183 0.00000 -0.00001 0.00003 0.00002 2.04184 R10 2.04362 0.00001 0.00001 0.00001 0.00002 2.04364 R11 2.04420 -0.00001 -0.00003 0.00001 -0.00002 2.04418 R12 2.04468 0.00001 -0.00006 0.00008 0.00003 2.04471 R13 2.04315 0.00001 -0.00001 0.00006 0.00004 2.04319 R14 2.04478 0.00001 0.00000 0.00001 0.00001 2.04478 R15 1.85029 -0.00085 -0.00006 0.00010 0.00004 1.85032 A1 1.98778 -0.00099 -0.00008 -0.00021 -0.00029 1.98750 A2 1.91097 0.00117 0.00002 0.00031 0.00033 1.91130 A3 1.90721 -0.00102 0.00007 -0.00005 0.00002 1.90723 A4 1.95498 -0.00140 0.00010 -0.00014 -0.00004 1.95494 A5 1.73017 0.00387 0.00016 0.00001 0.00017 1.73034 A6 1.96762 -0.00159 -0.00028 0.00004 -0.00023 1.96739 A7 1.89792 0.00005 -0.00008 0.00035 0.00027 1.89819 A8 1.98501 -0.00005 -0.00007 -0.00050 -0.00056 1.98445 A9 2.01230 0.00005 -0.00008 0.00016 0.00007 2.01238 A10 1.94419 0.00001 -0.00027 0.00028 0.00001 1.94420 A11 1.89604 0.00000 -0.00012 0.00024 0.00012 1.89616 A12 1.91732 0.00003 0.00003 0.00012 0.00015 1.91747 A13 1.92086 -0.00004 0.00005 -0.00029 -0.00024 1.92061 A14 1.90472 -0.00001 -0.00001 0.00000 -0.00001 1.90471 A15 1.90211 0.00001 0.00005 -0.00008 -0.00003 1.90208 A16 1.92244 0.00000 0.00000 0.00001 0.00002 1.92245 A17 1.96540 -0.00001 -0.00015 0.00019 0.00004 1.96544 A18 1.89358 0.00003 -0.00002 0.00016 0.00014 1.89372 A19 1.90186 0.00005 0.00000 0.00023 0.00023 1.90208 A20 1.91771 -0.00002 0.00012 -0.00023 -0.00011 1.91760 A21 1.89510 -0.00003 0.00001 -0.00023 -0.00022 1.89488 A22 1.88872 -0.00002 0.00004 -0.00012 -0.00009 1.88863 A23 1.62359 0.00797 -0.00016 0.00044 0.00027 1.62386 D1 1.77282 0.00175 0.00113 0.00224 0.00337 1.77618 D2 -2.30650 0.00007 0.00122 0.00214 0.00336 -2.30314 D3 -0.14361 -0.00181 0.00093 0.00237 0.00330 -0.14031 D4 1.76395 -0.00034 -0.00106 0.00057 -0.00049 1.76346 D5 -0.51250 -0.00034 -0.00052 0.00050 -0.00002 -0.51252 D6 -0.41663 0.00002 -0.00110 0.00043 -0.00067 -0.41730 D7 -2.69308 0.00002 -0.00057 0.00037 -0.00020 -2.69328 D8 -2.49632 0.00029 -0.00092 0.00043 -0.00048 -2.49680 D9 1.51042 0.00029 -0.00038 0.00037 -0.00001 1.51041 D10 1.11465 -0.00004 0.00016 -0.00044 -0.00028 1.11436 D11 -3.08621 -0.00003 0.00008 -0.00022 -0.00014 -3.08635 D12 -0.96659 -0.00003 0.00014 -0.00032 -0.00018 -0.96677 D13 -2.94610 -0.00149 0.00015 -0.00058 -0.00044 -2.94654 D14 -0.86378 -0.00148 0.00007 -0.00036 -0.00029 -0.86406 D15 1.25585 -0.00148 0.00013 -0.00046 -0.00033 1.25552 D16 -1.01238 0.00150 0.00024 -0.00063 -0.00038 -1.01276 D17 1.06995 0.00151 0.00017 -0.00041 -0.00024 1.06971 D18 -3.09362 0.00151 0.00022 -0.00050 -0.00028 -3.09390 D19 2.26800 0.00059 -0.00066 -0.00178 -0.00244 2.26556 D20 0.18422 0.00020 -0.00068 -0.00153 -0.00221 0.18201 D21 -1.88603 0.00029 -0.00077 -0.00140 -0.00217 -1.88820 D22 1.10376 -0.00001 -0.00013 0.00033 0.00020 1.10396 D23 -3.05280 -0.00002 -0.00008 0.00027 0.00019 -3.05260 D24 -1.00005 -0.00001 -0.00005 0.00034 0.00029 -0.99975 D25 -1.19221 0.00001 0.00031 0.00064 0.00094 -1.19127 D26 0.93442 0.00001 0.00035 0.00058 0.00093 0.93535 D27 2.98717 0.00002 0.00038 0.00065 0.00103 2.98820 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.004409 0.001800 NO RMS Displacement 0.000796 0.001200 YES Predicted change in Energy=-2.880333D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.472266 0.034331 -0.029420 2 8 0 -0.342687 0.866702 1.106099 3 7 0 0.726295 -0.735472 -0.336255 4 1 0 0.680119 -1.692831 -0.033482 5 6 0 -1.687826 -0.849322 0.128686 6 1 0 -2.568346 -0.223718 0.156558 7 1 0 -1.761057 -1.527141 -0.710792 8 1 0 -1.623034 -1.406996 1.053319 9 6 0 2.003303 -0.103776 0.063798 10 1 0 2.084469 0.028544 1.134618 11 1 0 2.817275 -0.719440 -0.293164 12 1 0 2.079856 0.866008 -0.410011 13 8 0 -0.528247 0.843202 -1.201918 14 1 0 0.165467 0.323158 -1.656945 15 1 0 -0.195314 1.775665 0.810257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413873 0.000000 3 N 1.457152 2.406256 0.000000 4 H 2.076318 2.982614 1.005157 0.000000 5 C 1.511101 2.389450 2.461120 2.518922 0.000000 6 H 2.120078 2.654092 3.370373 3.570285 1.080497 7 H 2.136222 3.323154 2.637032 2.538807 1.081446 8 H 2.138694 2.609938 2.810908 2.562684 1.081732 9 C 2.481171 2.744429 1.479808 2.070115 3.766229 10 H 2.809255 2.567958 2.142854 2.509938 4.001594 11 H 3.385087 3.802518 2.091486 2.362702 4.526672 12 H 2.711063 2.857850 2.098167 2.940867 4.174683 13 O 1.425538 2.315584 2.194415 3.042508 2.445357 14 H 1.771712 2.861481 1.783101 2.639074 2.828053 15 H 1.952947 0.967189 2.910268 3.675424 3.095591 6 7 8 9 10 6 H 0.000000 7 H 1.761512 0.000000 8 H 1.760097 1.773576 0.000000 9 C 4.574163 4.098337 3.978423 0.000000 10 H 4.761190 4.540238 3.976551 1.082012 0.000000 11 H 5.427053 4.667753 4.690639 1.081210 1.770606 12 H 4.807732 4.535443 4.584678 1.082052 1.757056 13 O 2.673160 2.716534 3.368686 2.984552 3.598521 14 H 3.325899 2.833780 3.679361 2.553600 3.400322 15 H 3.171141 3.958998 3.496683 2.987209 2.890511 11 12 13 14 15 11 H 0.000000 12 H 1.752452 0.000000 13 O 3.802657 2.725773 0.000000 14 H 3.158955 2.348280 0.979150 0.000000 15 H 4.064330 2.737321 2.242583 2.885658 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.448465 -0.039585 0.007160 2 8 0 -0.309593 -1.182550 -0.813439 3 7 0 0.729420 0.817989 0.028203 4 1 0 0.648127 1.630536 -0.557886 5 6 0 -1.693869 0.718487 -0.389984 6 1 0 -2.554291 0.093422 -0.199086 7 1 0 -1.775978 1.623328 0.196571 8 1 0 -1.660922 0.959422 -1.444028 9 6 0 2.019738 0.125549 -0.184961 10 1 0 2.088860 -0.333884 -1.162148 11 1 0 2.818954 0.842711 -0.058684 12 1 0 2.134376 -0.644361 0.566660 13 8 0 -0.460833 -0.440972 1.374966 14 1 0 0.222737 0.213118 1.627219 15 1 0 -0.128816 -1.948746 -0.251551 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9348154 2.8435152 2.7879098 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.2059413166 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.01D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000207 0.000044 0.000031 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4322870. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.207619384 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005062 0.000007930 -0.000061513 2 8 -0.000002928 -0.000007454 0.000035202 3 7 0.010517824 -0.019805619 0.024734366 4 1 0.000022411 -0.000013291 0.000009413 5 6 -0.000003985 0.000000629 0.000012542 6 1 0.000008887 0.000004970 0.000000200 7 1 0.000008596 0.000007346 0.000000573 8 1 -0.000007624 -0.000005817 0.000003429 9 6 -0.000022526 -0.000017667 -0.000002408 10 1 -0.000000490 0.000004102 0.000003601 11 1 -0.000001074 -0.000003854 0.000001841 12 1 0.000009330 0.000009826 0.000002318 13 8 -0.000005360 0.000036198 -0.000017827 14 1 -0.010529545 0.019796205 -0.024711087 15 1 0.000001422 -0.000013503 -0.000010652 ------------------------------------------------------------------- Cartesian Forces: Max 0.024734366 RMS 0.007036546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028932550 RMS 0.003854712 Search for a local minimum. Step number 4 out of a maximum of 100 on scan point 7 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.22D-07 DEPred=-2.88D-07 R= 7.69D-01 Trust test= 7.69D-01 RLast= 7.42D-03 DXMaxT set to 7.28D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00243 0.00364 0.00482 0.00518 0.01972 Eigenvalues --- 0.02559 0.05837 0.05874 0.07283 0.07539 Eigenvalues --- 0.07784 0.09325 0.12765 0.13670 0.15222 Eigenvalues --- 0.16184 0.16370 0.16761 0.17255 0.18994 Eigenvalues --- 0.19242 0.21200 0.24750 0.27888 0.31423 Eigenvalues --- 0.34344 0.34986 0.35610 0.35873 0.35885 Eigenvalues --- 0.36282 0.36429 0.36653 0.40254 0.44552 Eigenvalues --- 0.48599 0.54710 0.569451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.05673461D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70696 0.24914 0.04390 Iteration 1 RMS(Cart)= 0.00043097 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000129 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67183 0.00001 0.00000 0.00001 0.00000 2.67183 R2 2.75362 0.00187 -0.00007 0.00015 0.00007 2.75369 R3 2.85557 -0.00001 -0.00001 -0.00001 -0.00002 2.85555 R4 2.69388 0.00428 0.00014 -0.00010 0.00003 2.69391 R5 1.82772 -0.00001 0.00000 -0.00001 -0.00001 1.82772 R6 1.89947 0.00001 0.00002 0.00002 0.00004 1.89951 R7 2.79643 -0.00001 0.00009 -0.00009 -0.00001 2.79642 R8 3.36957 0.02893 0.00000 0.00000 0.00000 3.36957 R9 2.04184 0.00000 -0.00001 -0.00001 -0.00002 2.04183 R10 2.04364 -0.00001 0.00000 -0.00001 -0.00001 2.04363 R11 2.04418 0.00001 0.00000 0.00001 0.00001 2.04419 R12 2.04471 0.00000 -0.00002 0.00004 0.00001 2.04472 R13 2.04319 0.00000 -0.00002 0.00002 0.00000 2.04319 R14 2.04478 0.00001 0.00000 0.00002 0.00002 2.04480 R15 1.85032 -0.00088 -0.00003 0.00003 0.00000 1.85033 A1 1.98750 -0.00100 0.00006 -0.00004 0.00002 1.98752 A2 1.91130 0.00113 -0.00009 -0.00001 -0.00010 1.91120 A3 1.90723 -0.00099 0.00001 0.00005 0.00006 1.90729 A4 1.95494 -0.00136 0.00004 -0.00002 0.00002 1.95496 A5 1.73034 0.00384 -0.00001 0.00004 0.00002 1.73036 A6 1.96739 -0.00157 0.00000 -0.00001 -0.00002 1.96737 A7 1.89819 -0.00003 -0.00010 0.00005 -0.00005 1.89814 A8 1.98445 0.00002 0.00015 -0.00021 -0.00006 1.98439 A9 2.01238 -0.00001 -0.00004 -0.00003 -0.00007 2.01230 A10 1.94420 -0.00002 -0.00007 -0.00018 -0.00025 1.94395 A11 1.89616 -0.00001 -0.00007 -0.00003 -0.00010 1.89606 A12 1.91747 -0.00001 -0.00004 -0.00001 -0.00005 1.91742 A13 1.92061 0.00002 0.00008 0.00002 0.00011 1.92072 A14 1.90471 0.00001 0.00000 0.00004 0.00004 1.90475 A15 1.90208 0.00000 0.00002 -0.00002 0.00000 1.90208 A16 1.92245 0.00000 0.00000 0.00000 0.00000 1.92245 A17 1.96544 0.00000 -0.00005 -0.00001 -0.00006 1.96538 A18 1.89372 -0.00001 -0.00005 0.00003 -0.00001 1.89371 A19 1.90208 0.00002 -0.00007 0.00018 0.00012 1.90220 A20 1.91760 0.00000 0.00006 -0.00010 -0.00003 1.91757 A21 1.89488 -0.00001 0.00007 -0.00009 -0.00002 1.89486 A22 1.88863 0.00000 0.00004 -0.00002 0.00001 1.88865 A23 1.62386 0.00795 -0.00012 -0.00008 -0.00021 1.62365 D1 1.77618 0.00173 -0.00069 -0.00032 -0.00101 1.77517 D2 -2.30314 0.00007 -0.00067 -0.00038 -0.00105 -2.30419 D3 -0.14031 -0.00181 -0.00073 -0.00037 -0.00109 -0.14140 D4 1.76346 -0.00035 -0.00013 -0.00076 -0.00089 1.76258 D5 -0.51252 -0.00033 -0.00013 -0.00026 -0.00039 -0.51290 D6 -0.41730 0.00004 -0.00009 -0.00070 -0.00079 -0.41809 D7 -2.69328 0.00005 -0.00009 -0.00020 -0.00029 -2.69356 D8 -2.49680 0.00029 -0.00009 -0.00070 -0.00079 -2.49759 D9 1.51041 0.00031 -0.00009 -0.00020 -0.00029 1.51012 D10 1.11436 -0.00002 0.00012 -0.00010 0.00002 1.11438 D11 -3.08635 -0.00002 0.00006 -0.00008 -0.00002 -3.08637 D12 -0.96677 -0.00002 0.00009 -0.00007 0.00001 -0.96676 D13 -2.94654 -0.00148 0.00017 -0.00018 -0.00001 -2.94655 D14 -0.86406 -0.00149 0.00010 -0.00015 -0.00005 -0.86411 D15 1.25552 -0.00148 0.00013 -0.00015 -0.00002 1.25550 D16 -1.01276 0.00151 0.00018 -0.00015 0.00002 -1.01274 D17 1.06971 0.00150 0.00011 -0.00013 -0.00002 1.06969 D18 -3.09390 0.00151 0.00014 -0.00012 0.00002 -3.09388 D19 2.26556 0.00065 0.00055 0.00048 0.00103 2.26659 D20 0.18201 0.00027 0.00047 0.00049 0.00096 0.18298 D21 -1.88820 0.00033 0.00044 0.00050 0.00093 -1.88727 D22 1.10396 0.00000 -0.00009 -0.00033 -0.00043 1.10354 D23 -3.05260 0.00000 -0.00008 -0.00044 -0.00052 -3.05312 D24 -0.99975 0.00000 -0.00010 -0.00034 -0.00044 -1.00019 D25 -1.19127 0.00000 -0.00020 0.00017 -0.00003 -1.19130 D26 0.93535 -0.00001 -0.00018 0.00006 -0.00012 0.93523 D27 2.98820 0.00000 -0.00020 0.00016 -0.00004 2.98816 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001542 0.001800 YES RMS Displacement 0.000431 0.001200 YES Predicted change in Energy=-4.607364D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4139 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4572 -DE/DX = 0.0019 ! ! R3 R(1,5) 1.5111 -DE/DX = 0.0 ! ! R4 R(1,13) 1.4255 -DE/DX = 0.0043 ! ! R5 R(2,15) 0.9672 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0052 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4798 -DE/DX = 0.0 ! ! R8 R(3,14) 1.7831 -DE/DX = 0.0289 ! ! R9 R(5,6) 1.0805 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0814 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0817 -DE/DX = 0.0 ! ! R12 R(9,10) 1.082 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0812 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0821 -DE/DX = 0.0 ! ! R15 R(13,14) 0.9791 -DE/DX = -0.0009 ! ! A1 A(2,1,3) 113.8752 -DE/DX = -0.001 ! ! A2 A(2,1,5) 109.5093 -DE/DX = 0.0011 ! ! A3 A(2,1,13) 109.2761 -DE/DX = -0.001 ! ! A4 A(3,1,5) 112.0098 -DE/DX = -0.0014 ! ! A5 A(3,1,13) 99.1412 -DE/DX = 0.0038 ! ! A6 A(5,1,13) 112.7231 -DE/DX = -0.0016 ! ! A7 A(1,2,15) 108.7585 -DE/DX = 0.0 ! ! A8 A(1,3,4) 113.7006 -DE/DX = 0.0 ! ! A9 A(1,3,9) 115.3008 -DE/DX = 0.0 ! ! A10 A(4,3,9) 111.3946 -DE/DX = 0.0 ! ! A11 A(1,5,6) 108.6421 -DE/DX = 0.0 ! ! A12 A(1,5,7) 109.863 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.043 -DE/DX = 0.0 ! ! A14 A(6,5,7) 109.1316 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.9811 -DE/DX = 0.0 ! ! A16 A(7,5,8) 110.1484 -DE/DX = 0.0 ! ! A17 A(3,9,10) 112.6115 -DE/DX = 0.0 ! ! A18 A(3,9,11) 108.5019 -DE/DX = 0.0 ! ! A19 A(3,9,12) 108.9814 -DE/DX = 0.0 ! ! A20 A(10,9,11) 109.8707 -DE/DX = 0.0 ! ! A21 A(10,9,12) 108.5686 -DE/DX = 0.0 ! ! A22 A(11,9,12) 108.2108 -DE/DX = 0.0 ! ! A23 A(1,13,14) 93.0404 -DE/DX = 0.0079 ! ! D1 D(3,1,2,15) 101.7679 -DE/DX = 0.0017 ! ! D2 D(5,1,2,15) -131.9602 -DE/DX = 0.0001 ! ! D3 D(13,1,2,15) -8.0389 -DE/DX = -0.0018 ! ! D4 D(2,1,3,4) 101.039 -DE/DX = -0.0003 ! ! D5 D(2,1,3,9) -29.3649 -DE/DX = -0.0003 ! ! D6 D(5,1,3,4) -23.9094 -DE/DX = 0.0 ! ! D7 D(5,1,3,9) -154.3133 -DE/DX = 0.0001 ! ! D8 D(13,1,3,4) -143.0561 -DE/DX = 0.0003 ! ! D9 D(13,1,3,9) 86.54 -DE/DX = 0.0003 ! ! D10 D(2,1,5,6) 63.8483 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) -176.8347 -DE/DX = 0.0 ! ! D12 D(2,1,5,8) -55.3918 -DE/DX = 0.0 ! ! D13 D(3,1,5,6) -168.8242 -DE/DX = -0.0015 ! ! D14 D(3,1,5,7) -49.5072 -DE/DX = -0.0015 ! ! D15 D(3,1,5,8) 71.9357 -DE/DX = -0.0015 ! ! D16 D(13,1,5,6) -58.0271 -DE/DX = 0.0015 ! ! D17 D(13,1,5,7) 61.2898 -DE/DX = 0.0015 ! ! D18 D(13,1,5,8) -177.2673 -DE/DX = 0.0015 ! ! D19 D(2,1,13,14) 129.8071 -DE/DX = 0.0007 ! ! D20 D(3,1,13,14) 10.4287 -DE/DX = 0.0003 ! ! D21 D(5,1,13,14) -108.1858 -DE/DX = 0.0003 ! ! D22 D(1,3,9,10) 63.2524 -DE/DX = 0.0 ! ! D23 D(1,3,9,11) -174.9013 -DE/DX = 0.0 ! ! D24 D(1,3,9,12) -57.2817 -DE/DX = 0.0 ! ! D25 D(4,3,9,10) -68.2547 -DE/DX = 0.0 ! ! D26 D(4,3,9,11) 53.5916 -DE/DX = 0.0 ! ! D27 D(4,3,9,12) 171.2111 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02072260 RMS(Int)= 0.00857694 Iteration 2 RMS(Cart)= 0.00025253 RMS(Int)= 0.00857360 Iteration 3 RMS(Cart)= 0.00000860 RMS(Int)= 0.00857360 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00857360 Iteration 1 RMS(Cart)= 0.00277182 RMS(Int)= 0.00115197 Iteration 2 RMS(Cart)= 0.00037234 RMS(Int)= 0.00121719 Iteration 3 RMS(Cart)= 0.00005007 RMS(Int)= 0.00123526 Iteration 4 RMS(Cart)= 0.00000674 RMS(Int)= 0.00123784 Iteration 5 RMS(Cart)= 0.00000091 RMS(Int)= 0.00123819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.472649 0.033355 -0.030545 2 8 0 -0.349298 0.861798 1.108537 3 7 0 0.721936 -0.727069 -0.346488 4 1 0 0.679904 -1.686812 -0.050666 5 6 0 -1.692756 -0.844105 0.126925 6 1 0 -2.570151 -0.214054 0.152835 7 1 0 -1.768151 -1.522499 -0.711890 8 1 0 -1.632080 -1.401053 1.052282 9 6 0 1.998445 -0.094561 0.053860 10 1 0 2.082895 0.029945 1.125370 11 1 0 2.812986 -0.705141 -0.310463 12 1 0 2.070575 0.878995 -0.412880 13 8 0 -0.503786 0.829152 -1.195025 14 1 0 0.197382 0.269704 -1.597135 15 1 0 -0.197247 1.771259 0.816630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413874 0.000000 3 N 1.450896 2.406062 0.000000 4 H 2.070691 2.983022 1.005179 0.000000 5 C 1.511091 2.382970 2.463444 2.524126 0.000000 6 H 2.119989 2.646320 3.369027 3.573973 1.080489 7 H 2.136174 3.318429 2.639463 2.541100 1.081441 8 H 2.138766 2.601766 2.819965 2.577483 1.081739 9 C 2.475842 2.745699 1.479804 2.069962 3.767244 10 H 2.804810 2.570569 2.142813 2.509721 4.002050 11 H 3.379221 3.803801 2.091475 2.362459 4.529055 12 H 2.707263 2.858459 2.098255 2.940839 4.174102 13 O 1.410771 2.308967 2.155048 3.006785 2.441514 14 H 1.720177 2.823135 1.683101 2.540148 2.790264 15 H 1.952911 0.967186 2.905061 3.671492 3.090691 6 7 8 9 10 6 H 0.000000 7 H 1.761529 0.000000 8 H 1.760100 1.773576 0.000000 9 C 4.571230 4.100321 3.985534 0.000000 10 H 4.759853 4.540503 3.981725 1.082020 0.000000 11 H 5.425309 4.670764 4.701062 1.081211 1.770594 12 H 4.801158 4.537885 4.588570 1.082063 1.757058 13 O 2.678594 2.713356 3.361138 2.945186 3.565653 14 H 3.309933 2.803385 3.627364 2.470284 3.320343 15 H 3.164295 3.956382 3.489676 2.980632 2.885575 11 12 13 14 15 11 H 0.000000 12 H 1.752470 0.000000 13 O 3.759984 2.691016 0.000000 14 H 3.073635 2.298379 0.983011 0.000000 15 H 4.057635 2.729624 2.242384 2.869958 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.449558 -0.039108 0.016842 2 8 0 -0.323791 -1.257223 -0.689854 3 7 0 0.722056 0.813872 -0.052748 4 1 0 0.634423 1.567623 -0.711964 5 6 0 -1.707039 0.666406 -0.435248 6 1 0 -2.559294 0.058857 -0.166914 7 1 0 -1.786924 1.626155 0.056700 8 1 0 -1.692837 0.798048 -1.508853 9 6 0 2.011480 0.105384 -0.211653 10 1 0 2.072428 -0.443838 -1.141926 11 1 0 2.810663 0.831837 -0.160772 12 1 0 2.134238 -0.590385 0.607918 13 8 0 -0.418519 -0.290240 1.404734 14 1 0 0.270433 0.402141 1.515481 15 1 0 -0.128348 -1.963924 -0.059121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9959628 2.8691129 2.7950095 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 277.2505047065 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 9.96D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998699 0.050498 -0.007015 -0.001287 Ang= 5.85 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322898. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.200126957 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007704277 0.001504494 0.011423934 2 8 0.001120051 -0.000185856 0.001319182 3 7 0.017515106 -0.030083135 0.030480300 4 1 0.001012518 -0.000528926 -0.000130393 5 6 0.000688526 -0.001343076 -0.000218695 6 1 0.000204033 0.000122693 -0.000053984 7 1 -0.000210042 -0.000154262 -0.000088107 8 1 -0.000121308 -0.000083880 -0.000001879 9 6 0.001229834 0.000197892 0.000747385 10 1 -0.000222869 -0.000119908 -0.000085519 11 1 -0.000149048 -0.000043873 0.000015559 12 1 -0.000180722 -0.000127081 0.000026929 13 8 -0.003333173 0.006887580 -0.008252552 14 1 -0.009955938 0.024041106 -0.035046400 15 1 0.000107310 -0.000083766 -0.000135762 ------------------------------------------------------------------- Cartesian Forces: Max 0.035046400 RMS 0.009859089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040030927 RMS 0.005604142 Search for a local minimum. Step number 1 out of a maximum of 100 on scan point 8 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00243 0.00364 0.00482 0.00518 0.01973 Eigenvalues --- 0.02561 0.05837 0.05874 0.07261 0.07537 Eigenvalues --- 0.07783 0.09347 0.12771 0.13687 0.15225 Eigenvalues --- 0.16184 0.16370 0.16754 0.17256 0.18991 Eigenvalues --- 0.19234 0.21144 0.24759 0.27886 0.31426 Eigenvalues --- 0.34354 0.34984 0.35610 0.35873 0.35886 Eigenvalues --- 0.36280 0.36429 0.36649 0.40233 0.44555 Eigenvalues --- 0.48582 0.54701 0.566751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.55383009D-04 EMin= 2.42678205D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02546830 RMS(Int)= 0.00030315 Iteration 2 RMS(Cart)= 0.00043699 RMS(Int)= 0.00002295 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00002295 Iteration 1 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67183 0.00090 0.00000 -0.00520 -0.00520 2.66663 R2 2.74180 0.00892 0.00000 0.02701 0.02699 2.76878 R3 2.85555 0.00036 0.00000 -0.00195 -0.00195 2.85360 R4 2.66597 0.01528 0.00000 0.02826 0.02822 2.69419 R5 1.82772 -0.00002 0.00000 0.00025 0.00025 1.82796 R6 1.89951 0.00042 0.00000 0.00131 0.00131 1.90082 R7 2.79642 0.00073 0.00000 0.00327 0.00327 2.79970 R8 3.18060 0.04003 0.00000 0.00000 0.00000 3.18060 R9 2.04183 -0.00010 0.00000 0.00025 0.00025 2.04208 R10 2.04363 0.00018 0.00000 -0.00004 -0.00004 2.04359 R11 2.04419 0.00003 0.00000 0.00005 0.00005 2.04424 R12 2.04472 -0.00012 0.00000 -0.00072 -0.00072 2.04401 R13 2.04319 -0.00009 0.00000 -0.00019 -0.00019 2.04300 R14 2.04480 -0.00014 0.00000 -0.00032 -0.00032 2.04449 R15 1.85762 0.00378 0.00000 0.01017 0.01018 1.86781 A1 1.99402 -0.00127 0.00000 -0.00564 -0.00560 1.98842 A2 1.90364 0.00177 0.00000 0.01250 0.01246 1.91610 A3 1.91389 -0.00020 0.00000 0.00713 0.00709 1.92098 A4 1.96400 -0.00206 0.00000 -0.00541 -0.00541 1.95859 A5 1.70527 0.00324 0.00000 -0.00904 -0.00910 1.69617 A6 1.97768 -0.00155 0.00000 -0.00169 -0.00177 1.97591 A7 1.89814 -0.00027 0.00000 -0.00030 -0.00030 1.89784 A8 1.98439 0.00106 0.00000 0.00214 0.00212 1.98651 A9 2.01230 -0.00043 0.00000 -0.00327 -0.00328 2.00902 A10 1.94395 -0.00080 0.00000 -0.00524 -0.00524 1.93871 A11 1.89606 -0.00043 0.00000 0.00035 0.00035 1.89641 A12 1.91742 0.00032 0.00000 -0.00019 -0.00019 1.91724 A13 1.92072 0.00023 0.00000 0.00081 0.00081 1.92153 A14 1.90475 -0.00001 0.00000 -0.00150 -0.00150 1.90325 A15 1.90208 0.00006 0.00000 -0.00012 -0.00012 1.90196 A16 1.92245 -0.00017 0.00000 0.00062 0.00062 1.92307 A17 1.96538 -0.00030 0.00000 -0.00017 -0.00017 1.96521 A18 1.89371 -0.00007 0.00000 -0.00170 -0.00170 1.89200 A19 1.90220 -0.00015 0.00000 -0.00161 -0.00162 1.90059 A20 1.91757 0.00017 0.00000 0.00149 0.00149 1.91906 A21 1.89486 0.00020 0.00000 0.00128 0.00128 1.89614 A22 1.88865 0.00017 0.00000 0.00073 0.00073 1.88938 A23 1.57167 0.00837 0.00000 -0.00238 -0.00247 1.56920 D1 1.76382 0.00174 0.00000 -0.00965 -0.00968 1.75414 D2 -2.30463 -0.00053 0.00000 -0.01097 -0.01102 -2.31565 D3 -0.12960 -0.00141 0.00000 0.00008 0.00016 -0.12944 D4 1.76478 -0.00051 0.00000 0.04256 0.04255 1.80733 D5 -0.51070 0.00003 0.00000 0.05137 0.05137 -0.45933 D6 -0.41837 -0.00017 0.00000 0.03462 0.03462 -0.38375 D7 -2.69385 0.00038 0.00000 0.04343 0.04344 -2.65041 D8 -2.49951 0.00062 0.00000 0.04363 0.04362 -2.45588 D9 1.50820 0.00117 0.00000 0.05245 0.05245 1.56065 D10 1.11457 0.00061 0.00000 0.00319 0.00319 1.11776 D11 -3.08618 0.00052 0.00000 0.00147 0.00147 -3.08471 D12 -0.96657 0.00066 0.00000 0.00264 0.00265 -0.96392 D13 -2.93690 -0.00123 0.00000 0.00154 0.00154 -2.93535 D14 -0.85446 -0.00131 0.00000 -0.00018 -0.00018 -0.85464 D15 1.26515 -0.00117 0.00000 0.00099 0.00100 1.26615 D16 -1.02258 0.00062 0.00000 -0.01396 -0.01398 -1.03656 D17 1.05986 0.00054 0.00000 -0.01568 -0.01570 1.04416 D18 -3.10372 0.00068 0.00000 -0.01451 -0.01453 -3.11824 D19 2.26226 -0.00027 0.00000 -0.03817 -0.03819 2.22407 D20 0.18119 -0.00035 0.00000 -0.03001 -0.02999 0.15120 D21 -1.88948 0.00080 0.00000 -0.01798 -0.01800 -1.90748 D22 1.10354 0.00018 0.00000 -0.00619 -0.00618 1.09735 D23 -3.05312 0.00015 0.00000 -0.00561 -0.00560 -3.05872 D24 -1.00019 0.00023 0.00000 -0.00659 -0.00658 -1.00678 D25 -1.19130 -0.00018 0.00000 -0.00110 -0.00111 -1.19241 D26 0.93523 -0.00021 0.00000 -0.00052 -0.00053 0.93470 D27 2.98816 -0.00013 0.00000 -0.00150 -0.00151 2.98665 Item Value Threshold Converged? Maximum Force 0.009342 0.000450 NO RMS Force 0.001723 0.000300 NO Maximum Displacement 0.083617 0.001800 NO RMS Displacement 0.025489 0.001200 NO Predicted change in Energy=-3.826821D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.481983 0.042742 -0.034131 2 8 0 -0.338997 0.879304 1.093247 3 7 0 0.724798 -0.719184 -0.365632 4 1 0 0.681327 -1.686966 -0.094914 5 6 0 -1.689457 -0.847249 0.139649 6 1 0 -2.573907 -0.227274 0.173130 7 1 0 -1.767198 -1.528150 -0.696893 8 1 0 -1.612823 -1.401013 1.065763 9 6 0 1.998426 -0.100579 0.070427 10 1 0 2.067508 -0.005301 1.145646 11 1 0 2.815378 -0.704217 -0.299722 12 1 0 2.078305 0.884437 -0.369870 13 8 0 -0.529217 0.828066 -1.223110 14 1 0 0.194145 0.278694 -1.612820 15 1 0 -0.188299 1.785604 0.790577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411121 0.000000 3 N 1.465177 2.411463 0.000000 4 H 2.085395 3.006415 1.005873 0.000000 5 C 1.510059 2.390413 2.469886 2.526017 0.000000 6 H 2.119438 2.658186 3.378416 3.577582 1.080621 7 H 2.135119 3.322678 2.640871 2.526435 1.081421 8 H 2.138457 2.612132 2.824580 2.586902 1.081765 9 C 2.486745 2.733108 1.481536 2.068505 3.763348 10 H 2.809642 2.564477 2.143937 2.507686 3.979409 11 H 3.391323 3.794467 2.091672 2.358372 4.528470 12 H 2.715925 2.825613 2.098476 2.939263 4.177844 13 O 1.425705 2.324719 2.168364 3.010586 2.451519 14 H 1.733516 2.822724 1.683101 2.530850 2.808354 15 H 1.950375 0.967316 2.905947 3.687694 3.099854 6 7 8 9 10 6 H 0.000000 7 H 1.760681 0.000000 8 H 1.760153 1.773965 0.000000 9 C 4.575241 4.099593 3.965217 0.000000 10 H 4.747399 4.518738 3.936907 1.081641 0.000000 11 H 5.430972 4.672966 4.686047 1.081110 1.771124 12 H 4.813921 4.551419 4.572609 1.081896 1.757424 13 O 2.691465 2.713162 3.373712 2.987406 3.612269 14 H 3.332827 2.819658 3.641614 2.496517 3.346532 15 H 3.181831 3.960613 3.501360 2.976251 2.902082 11 12 13 14 15 11 H 0.000000 12 H 1.752717 0.000000 13 O 3.793000 2.744152 0.000000 14 H 3.092119 2.337073 0.988401 0.000000 15 H 4.050930 2.701154 2.255668 2.862404 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.456473 -0.046085 0.011879 2 8 0 -0.302940 -1.252669 -0.703555 3 7 0 0.728063 0.815815 -0.015399 4 1 0 0.645979 1.599372 -0.640763 5 6 0 -1.697312 0.673591 -0.459993 6 1 0 -2.559789 0.067122 -0.223202 7 1 0 -1.785022 1.624988 0.046587 8 1 0 -1.655737 0.823203 -1.530555 9 6 0 2.015246 0.109250 -0.212564 10 1 0 2.069668 -0.396798 -1.166975 11 1 0 2.816478 0.830499 -0.131169 12 1 0 2.137152 -0.622953 0.574530 13 8 0 -0.456115 -0.305275 1.413826 14 1 0 0.253839 0.371261 1.537120 15 1 0 -0.115343 -1.964389 -0.075891 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9343970 2.8514188 2.7859842 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.3540639660 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.01D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.006714 0.006170 -0.000168 Ang= -1.05 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322842. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.200506852 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000582184 0.000084779 -0.000313047 2 8 0.000056320 0.000041217 0.000106507 3 7 0.013854672 -0.024894931 0.031286877 4 1 -0.000058721 0.000008013 -0.000066845 5 6 0.000005786 -0.000060037 0.000080320 6 1 0.000009513 0.000015745 0.000011108 7 1 0.000015561 0.000018554 -0.000003226 8 1 -0.000021886 -0.000024309 0.000003988 9 6 -0.000056118 -0.000059951 -0.000062291 10 1 0.000012413 0.000021482 0.000022673 11 1 0.000023757 -0.000007080 0.000031808 12 1 0.000073747 0.000001516 0.000061298 13 8 -0.000140667 0.000356911 0.000274542 14 1 -0.013217961 0.024524355 -0.031423659 15 1 0.000025768 -0.000026265 -0.000010054 ------------------------------------------------------------------- Cartesian Forces: Max 0.031423659 RMS 0.008888082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036499318 RMS 0.004863010 Search for a local minimum. Step number 2 out of a maximum of 100 on scan point 8 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.80D-04 DEPred=-3.83D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 1.2243D+00 4.0210D-01 Trust test= 9.93D-01 RLast= 1.34D-01 DXMaxT set to 7.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00363 0.00481 0.00517 0.01969 Eigenvalues --- 0.02564 0.05840 0.05868 0.07262 0.07542 Eigenvalues --- 0.07796 0.09425 0.12749 0.13687 0.15226 Eigenvalues --- 0.16179 0.16384 0.16727 0.17226 0.19005 Eigenvalues --- 0.19242 0.21151 0.24737 0.27917 0.31518 Eigenvalues --- 0.34235 0.35103 0.35590 0.35875 0.35938 Eigenvalues --- 0.36282 0.36429 0.36643 0.40041 0.44341 Eigenvalues --- 0.48547 0.54696 0.564581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.81204896D-06 EMin= 2.43419126D-03 Quartic linear search produced a step of 0.02469. Iteration 1 RMS(Cart)= 0.00430912 RMS(Int)= 0.00001009 Iteration 2 RMS(Cart)= 0.00001179 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66663 0.00009 -0.00013 -0.00020 -0.00033 2.66631 R2 2.76878 0.00268 0.00067 0.00165 0.00231 2.77109 R3 2.85360 0.00003 -0.00005 0.00006 0.00002 2.85361 R4 2.69419 0.00527 0.00070 -0.00072 -0.00003 2.69416 R5 1.82796 -0.00002 0.00001 -0.00002 -0.00002 1.82794 R6 1.90082 -0.00002 0.00003 -0.00010 -0.00006 1.90076 R7 2.79970 0.00004 0.00008 -0.00050 -0.00042 2.79928 R8 3.18060 0.03650 0.00000 0.00000 0.00000 3.18060 R9 2.04208 0.00000 0.00001 -0.00002 -0.00002 2.04206 R10 2.04359 -0.00001 0.00000 0.00007 0.00007 2.04366 R11 2.04424 0.00001 0.00000 0.00001 0.00001 2.04425 R12 2.04401 0.00003 -0.00002 0.00014 0.00012 2.04412 R13 2.04300 0.00001 0.00000 0.00012 0.00011 2.04311 R14 2.04449 -0.00002 -0.00001 -0.00001 -0.00002 2.04447 R15 1.86781 -0.00113 0.00025 0.00075 0.00100 1.86881 A1 1.98842 -0.00141 -0.00014 -0.00052 -0.00066 1.98776 A2 1.91610 0.00149 0.00031 -0.00013 0.00017 1.91627 A3 1.92098 -0.00121 0.00018 0.00007 0.00025 1.92123 A4 1.95859 -0.00166 -0.00013 -0.00022 -0.00036 1.95824 A5 1.69617 0.00488 -0.00022 0.00016 -0.00007 1.69610 A6 1.97591 -0.00202 -0.00004 0.00071 0.00067 1.97658 A7 1.89784 -0.00003 -0.00001 0.00027 0.00026 1.89810 A8 1.98651 -0.00008 0.00005 -0.00142 -0.00137 1.98514 A9 2.00902 0.00014 -0.00008 0.00091 0.00083 2.00985 A10 1.93871 -0.00005 -0.00013 0.00037 0.00024 1.93895 A11 1.89641 -0.00003 0.00001 -0.00012 -0.00011 1.89630 A12 1.91724 -0.00004 0.00000 0.00022 0.00021 1.91745 A13 1.92153 0.00005 0.00002 0.00000 0.00002 1.92155 A14 1.90325 0.00002 -0.00004 0.00004 0.00000 1.90325 A15 1.90196 -0.00001 0.00000 -0.00002 -0.00002 1.90194 A16 1.92307 0.00000 0.00002 -0.00012 -0.00011 1.92296 A17 1.96521 -0.00001 0.00000 -0.00012 -0.00012 1.96509 A18 1.89200 0.00002 -0.00004 0.00040 0.00035 1.89235 A19 1.90059 0.00014 -0.00004 0.00094 0.00090 1.90149 A20 1.91906 -0.00003 0.00004 -0.00061 -0.00057 1.91849 A21 1.89614 -0.00007 0.00003 -0.00038 -0.00035 1.89579 A22 1.88938 -0.00004 0.00002 -0.00022 -0.00021 1.88918 A23 1.56920 0.00989 -0.00006 -0.00101 -0.00108 1.56812 D1 1.75414 0.00218 -0.00024 -0.00736 -0.00760 1.74654 D2 -2.31565 0.00007 -0.00027 -0.00818 -0.00845 -2.32411 D3 -0.12944 -0.00230 0.00000 -0.00732 -0.00731 -0.13675 D4 1.80733 -0.00038 0.00105 0.00515 0.00620 1.81353 D5 -0.45933 -0.00036 0.00127 0.00512 0.00639 -0.45294 D6 -0.38375 0.00013 0.00085 0.00595 0.00680 -0.37695 D7 -2.65041 0.00015 0.00107 0.00592 0.00699 -2.64342 D8 -2.45588 0.00044 0.00108 0.00514 0.00621 -2.44967 D9 1.56065 0.00045 0.00129 0.00511 0.00640 1.56705 D10 1.11776 0.00002 0.00008 -0.00133 -0.00126 1.11650 D11 -3.08471 0.00001 0.00004 -0.00123 -0.00119 -3.08590 D12 -0.96392 0.00002 0.00007 -0.00124 -0.00117 -0.96510 D13 -2.93535 -0.00195 0.00004 -0.00231 -0.00227 -2.93762 D14 -0.85464 -0.00196 0.00000 -0.00220 -0.00220 -0.85684 D15 1.26615 -0.00195 0.00002 -0.00221 -0.00218 1.26396 D16 -1.03656 0.00192 -0.00035 -0.00184 -0.00218 -1.03874 D17 1.04416 0.00191 -0.00039 -0.00173 -0.00212 1.04204 D18 -3.11824 0.00192 -0.00036 -0.00174 -0.00210 -3.12034 D19 2.22407 0.00092 -0.00094 0.00624 0.00530 2.22937 D20 0.15120 0.00054 -0.00074 0.00672 0.00598 0.15718 D21 -1.90748 0.00050 -0.00044 0.00663 0.00619 -1.90130 D22 1.09735 -0.00001 -0.00015 -0.00253 -0.00269 1.09467 D23 -3.05872 -0.00005 -0.00014 -0.00310 -0.00324 -3.06196 D24 -1.00678 -0.00001 -0.00016 -0.00262 -0.00278 -1.00956 D25 -1.19241 0.00002 -0.00003 -0.00168 -0.00171 -1.19412 D26 0.93470 -0.00002 -0.00001 -0.00225 -0.00226 0.93244 D27 2.98665 0.00002 -0.00004 -0.00177 -0.00181 2.98484 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.012450 0.001800 NO RMS Displacement 0.004306 0.001200 NO Predicted change in Energy=-4.226629D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.483053 0.044414 -0.035686 2 8 0 -0.339326 0.881548 1.090958 3 7 0 0.725558 -0.716518 -0.368209 4 1 0 0.680354 -1.685273 -0.101406 5 6 0 -1.688512 -0.847822 0.140634 6 1 0 -2.573880 -0.229331 0.176900 7 1 0 -1.767432 -1.528403 -0.696103 8 1 0 -1.608517 -1.402080 1.066177 9 6 0 1.998566 -0.100869 0.073069 10 1 0 2.064436 -0.008271 1.148787 11 1 0 2.816042 -0.704915 -0.295429 12 1 0 2.082090 0.885140 -0.364295 13 8 0 -0.532633 0.828816 -1.225158 14 1 0 0.187557 0.275687 -1.616773 15 1 0 -0.183244 1.786790 0.787881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410949 0.000000 3 N 1.466400 2.411838 0.000000 4 H 2.085582 3.008330 1.005839 0.000000 5 C 1.510067 2.390426 2.470606 2.524170 0.000000 6 H 2.119360 2.657590 3.379466 3.575928 1.080613 7 H 2.135306 3.322791 2.642286 2.523872 1.081457 8 H 2.138484 2.612741 2.824068 2.585030 1.081772 9 C 2.488246 2.732578 1.481316 2.068443 3.762585 10 H 2.809885 2.563825 2.143708 2.508187 3.975655 11 H 3.393079 3.794111 2.091782 2.357945 4.527866 12 H 2.719331 2.825072 2.098929 2.939557 4.180376 13 O 1.425689 2.324767 2.169208 3.009119 2.452052 14 H 1.732929 2.824267 1.683101 2.526767 2.805421 15 H 1.950391 0.967306 2.903277 3.686714 3.102570 6 7 8 9 10 6 H 0.000000 7 H 1.760705 0.000000 8 H 1.760137 1.773934 0.000000 9 C 4.575429 4.100271 3.961118 0.000000 10 H 4.744198 4.516374 3.929391 1.081704 0.000000 11 H 5.431439 4.674067 4.681530 1.081170 1.770871 12 H 4.817986 4.555668 4.571455 1.081886 1.757246 13 O 2.692978 2.713136 3.374113 2.992771 3.616780 14 H 3.331342 2.815023 3.638544 2.505417 3.354345 15 H 3.186406 3.962622 3.503961 2.972291 2.899063 11 12 13 14 15 11 H 0.000000 12 H 1.752628 0.000000 13 O 3.798730 2.753368 0.000000 14 H 3.101043 2.351466 0.988932 0.000000 15 H 4.046959 2.696706 2.256572 2.864139 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457078 -0.046698 0.012102 2 8 0 -0.301267 -1.251480 -0.705534 3 7 0 0.729176 0.815081 -0.009496 4 1 0 0.646260 1.602721 -0.629545 5 6 0 -1.695387 0.675126 -0.463147 6 1 0 -2.559131 0.068061 -0.232621 7 1 0 -1.785351 1.624845 0.046255 8 1 0 -1.648679 0.828480 -1.532975 9 6 0 2.016060 0.110050 -0.212367 10 1 0 2.068915 -0.391146 -1.169494 11 1 0 2.817464 0.831008 -0.129304 12 1 0 2.140436 -0.626262 0.570482 13 8 0 -0.461408 -0.308795 1.413485 14 1 0 0.244900 0.371681 1.540247 15 1 0 -0.109218 -1.963620 -0.079710 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9304243 2.8497406 2.7851510 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.3006775106 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.02D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001164 0.000920 0.000005 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=4322842. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.200509958 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097837 0.000154290 -0.000179833 2 8 -0.000045672 -0.000025758 0.000106382 3 7 0.013275338 -0.024694828 0.031077132 4 1 0.000040786 -0.000045886 -0.000011744 5 6 -0.000012962 0.000008481 0.000103840 6 1 -0.000003540 0.000005560 0.000000556 7 1 0.000034888 0.000035633 0.000004425 8 1 -0.000020080 -0.000013258 0.000001217 9 6 0.000008165 -0.000007674 0.000015167 10 1 -0.000000596 0.000012296 0.000010239 11 1 -0.000036478 -0.000010895 -0.000007779 12 1 -0.000025831 -0.000016303 -0.000020656 13 8 -0.000095508 -0.000215549 0.000116774 14 1 -0.013207425 0.024831042 -0.031173393 15 1 -0.000008921 -0.000017151 -0.000042326 ------------------------------------------------------------------- Cartesian Forces: Max 0.031173393 RMS 0.008837832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036363822 RMS 0.004844215 Search for a local minimum. Step number 3 out of a maximum of 100 on scan point 8 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.11D-06 DEPred=-4.23D-06 R= 7.35D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 1.2243D+00 7.4793D-02 Trust test= 7.35D-01 RLast= 2.49D-02 DXMaxT set to 7.28D-01 ITU= 1 1 0 Eigenvalues --- 0.00250 0.00319 0.00453 0.00518 0.01957 Eigenvalues --- 0.03447 0.05842 0.05874 0.07216 0.07532 Eigenvalues --- 0.07802 0.09434 0.12724 0.13771 0.15236 Eigenvalues --- 0.16267 0.16351 0.16756 0.17418 0.19188 Eigenvalues --- 0.19718 0.21538 0.24614 0.28099 0.31530 Eigenvalues --- 0.34410 0.35178 0.35670 0.35882 0.36077 Eigenvalues --- 0.36278 0.36430 0.36633 0.40028 0.44190 Eigenvalues --- 0.48476 0.54678 0.558881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.86871139D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75595 0.24405 Iteration 1 RMS(Cart)= 0.00173673 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66631 0.00002 0.00008 0.00007 0.00015 2.66646 R2 2.77109 0.00215 -0.00056 0.00031 -0.00025 2.77084 R3 2.85361 -0.00001 0.00000 0.00002 0.00002 2.85363 R4 2.69416 0.00521 0.00001 -0.00032 -0.00032 2.69384 R5 1.82794 0.00000 0.00000 -0.00001 0.00000 1.82794 R6 1.90076 0.00004 0.00002 -0.00005 -0.00003 1.90073 R7 2.79928 -0.00006 0.00010 -0.00041 -0.00031 2.79897 R8 3.18060 0.03636 0.00000 0.00000 0.00000 3.18060 R9 2.04206 0.00001 0.00000 0.00002 0.00002 2.04208 R10 2.04366 -0.00003 -0.00002 -0.00002 -0.00004 2.04362 R11 2.04425 0.00001 0.00000 0.00000 -0.00001 2.04425 R12 2.04412 0.00001 -0.00003 0.00005 0.00002 2.04414 R13 2.04311 -0.00002 -0.00003 0.00000 -0.00002 2.04309 R14 2.04447 -0.00001 0.00000 0.00001 0.00002 2.04449 R15 1.86881 -0.00139 -0.00025 0.00041 0.00016 1.86897 A1 1.98776 -0.00113 0.00016 -0.00035 -0.00019 1.98758 A2 1.91627 0.00137 -0.00004 -0.00030 -0.00034 1.91593 A3 1.92123 -0.00123 -0.00006 0.00017 0.00011 1.92134 A4 1.95824 -0.00180 0.00009 0.00019 0.00028 1.95852 A5 1.69610 0.00478 0.00002 0.00011 0.00012 1.69622 A6 1.97658 -0.00190 -0.00016 0.00024 0.00008 1.97666 A7 1.89810 -0.00008 -0.00006 -0.00039 -0.00046 1.89765 A8 1.98514 0.00004 0.00033 0.00040 0.00074 1.98588 A9 2.00985 -0.00002 -0.00020 0.00054 0.00034 2.01019 A10 1.93895 -0.00001 -0.00006 0.00042 0.00037 1.93931 A11 1.89630 0.00000 0.00003 -0.00001 0.00001 1.89631 A12 1.91745 -0.00007 -0.00005 -0.00033 -0.00038 1.91707 A13 1.92155 0.00005 -0.00001 0.00031 0.00030 1.92185 A14 1.90325 0.00002 0.00000 -0.00008 -0.00008 1.90317 A15 1.90194 -0.00001 0.00001 0.00004 0.00005 1.90199 A16 1.92296 0.00001 0.00003 0.00007 0.00010 1.92306 A17 1.96509 0.00003 0.00003 0.00025 0.00028 1.96537 A18 1.89235 -0.00004 -0.00009 -0.00014 -0.00023 1.89213 A19 1.90149 -0.00005 -0.00022 0.00011 -0.00011 1.90138 A20 1.91849 0.00002 0.00014 -0.00002 0.00012 1.91860 A21 1.89579 0.00002 0.00009 -0.00010 -0.00001 1.89578 A22 1.88918 0.00003 0.00005 -0.00011 -0.00006 1.88912 A23 1.56812 0.01013 0.00026 0.00042 0.00067 1.56880 D1 1.74654 0.00223 0.00185 -0.00057 0.00128 1.74783 D2 -2.32411 0.00005 0.00206 -0.00083 0.00124 -2.32287 D3 -0.13675 -0.00227 0.00178 -0.00062 0.00117 -0.13558 D4 1.81353 -0.00047 -0.00151 0.00559 0.00408 1.81761 D5 -0.45294 -0.00047 -0.00156 0.00405 0.00249 -0.45045 D6 -0.37695 0.00009 -0.00166 0.00612 0.00446 -0.37249 D7 -2.64342 0.00008 -0.00171 0.00458 0.00287 -2.64054 D8 -2.44967 0.00036 -0.00152 0.00572 0.00420 -2.44546 D9 1.56705 0.00036 -0.00156 0.00418 0.00262 1.56967 D10 1.11650 -0.00004 0.00031 -0.00024 0.00007 1.11657 D11 -3.08590 -0.00005 0.00029 -0.00054 -0.00025 -3.08615 D12 -0.96510 -0.00005 0.00029 -0.00046 -0.00018 -0.96527 D13 -2.93762 -0.00183 0.00055 -0.00079 -0.00023 -2.93785 D14 -0.85684 -0.00184 0.00054 -0.00109 -0.00055 -0.85739 D15 1.26396 -0.00184 0.00053 -0.00101 -0.00048 1.26349 D16 -1.03874 0.00189 0.00053 -0.00040 0.00013 -1.03861 D17 1.04204 0.00188 0.00052 -0.00070 -0.00019 1.04185 D18 -3.12034 0.00188 0.00051 -0.00062 -0.00011 -3.12046 D19 2.22937 0.00074 -0.00129 -0.00307 -0.00436 2.22500 D20 0.15718 0.00010 -0.00146 -0.00279 -0.00425 0.15293 D21 -1.90130 0.00023 -0.00151 -0.00316 -0.00467 -1.90597 D22 1.09467 0.00000 0.00066 -0.00135 -0.00069 1.09398 D23 -3.06196 0.00002 0.00079 -0.00131 -0.00052 -3.06248 D24 -1.00956 0.00000 0.00068 -0.00146 -0.00078 -1.01034 D25 -1.19412 -0.00002 0.00042 -0.00283 -0.00242 -1.19653 D26 0.93244 -0.00001 0.00055 -0.00280 -0.00225 0.93019 D27 2.98484 -0.00003 0.00044 -0.00294 -0.00250 2.98234 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.007269 0.001800 NO RMS Displacement 0.001737 0.001200 NO Predicted change in Energy=-8.297448D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.483139 0.044503 -0.036332 2 8 0 -0.339033 0.882321 1.089857 3 7 0 0.725599 -0.715904 -0.369002 4 1 0 0.680270 -1.685471 -0.105253 5 6 0 -1.688169 -0.847986 0.141713 6 1 0 -2.573719 -0.229751 0.178278 7 1 0 -1.767442 -1.528835 -0.694747 8 1 0 -1.607365 -1.401842 1.067421 9 6 0 1.998391 -0.101407 0.073945 10 1 0 2.063604 -0.009702 1.149789 11 1 0 2.815715 -0.705603 -0.294607 12 1 0 2.082777 0.884916 -0.362567 13 8 0 -0.533978 0.828063 -1.226104 14 1 0 0.189206 0.278078 -1.616845 15 1 0 -0.184711 1.787535 0.785800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411031 0.000000 3 N 1.466266 2.411645 0.000000 4 H 2.085925 3.010120 1.005823 0.000000 5 C 1.510077 2.390210 2.470738 2.524258 0.000000 6 H 2.119386 2.657349 3.379550 3.576025 1.080625 7 H 2.135026 3.322474 2.642389 2.522565 1.081436 8 H 2.138707 2.612771 2.824277 2.586288 1.081768 9 C 2.488261 2.731913 1.481151 2.068529 3.762007 10 H 2.809933 2.563584 2.143760 2.509372 3.974260 11 H 3.392905 3.793504 2.091466 2.357143 4.527209 12 H 2.719679 2.823953 2.098714 2.939410 4.180584 13 O 1.425520 2.324785 2.169099 3.008082 2.451982 14 H 1.733387 2.823187 1.683101 2.526179 2.808039 15 H 1.950160 0.967305 2.903350 3.688353 3.101807 6 7 8 9 10 6 H 0.000000 7 H 1.760646 0.000000 8 H 1.760174 1.773975 0.000000 9 C 4.575101 4.099992 3.959748 0.000000 10 H 4.743103 4.515196 3.926940 1.081713 0.000000 11 H 5.431027 4.673666 4.680119 1.081157 1.770940 12 H 4.818502 4.556394 4.570698 1.081896 1.757252 13 O 2.692917 2.712699 3.374150 2.994484 3.618584 14 H 3.333784 2.818452 3.640753 2.505180 3.354169 15 H 3.185261 3.961738 3.503624 2.973344 2.901288 11 12 13 14 15 11 H 0.000000 12 H 1.752589 0.000000 13 O 3.800035 2.756146 0.000000 14 H 3.100724 2.350974 0.989019 0.000000 15 H 4.047910 2.697216 2.256177 2.861989 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457035 -0.046545 0.012245 2 8 0 -0.300786 -1.250523 -0.706804 3 7 0 0.729540 0.814618 -0.007054 4 1 0 0.646894 1.605302 -0.623226 5 6 0 -1.694638 0.675941 -0.463867 6 1 0 -2.558777 0.068750 -0.235106 7 1 0 -1.784970 1.624899 0.046842 8 1 0 -1.646692 0.830777 -1.533423 9 6 0 2.016082 0.110110 -0.212692 10 1 0 2.068498 -0.388635 -1.171134 11 1 0 2.817439 0.830919 -0.128060 12 1 0 2.140892 -0.628214 0.568204 13 8 0 -0.463206 -0.310275 1.413143 14 1 0 0.246275 0.366679 1.541698 15 1 0 -0.110848 -1.963454 -0.081238 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9299400 2.8496161 2.7853751 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.3033143080 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.02D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000688 0.000240 0.000105 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=4322842. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.200510774 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023979 -0.000038165 -0.000131148 2 8 0.000007828 0.000010618 0.000052267 3 7 0.013371051 -0.024743642 0.031034862 4 1 -0.000005799 -0.000008074 0.000033300 5 6 -0.000022693 0.000009711 0.000006661 6 1 0.000002059 0.000000823 0.000004073 7 1 0.000000353 0.000000708 0.000000746 8 1 0.000007618 0.000006103 -0.000002908 9 6 0.000046832 0.000011110 0.000020555 10 1 -0.000004061 0.000003927 -0.000004331 11 1 -0.000008041 -0.000002020 0.000003923 12 1 0.000006450 -0.000000634 0.000004423 13 8 0.000013469 -0.000019955 0.000059128 14 1 -0.013389370 0.024758571 -0.031076723 15 1 -0.000001718 0.000010920 -0.000004828 ------------------------------------------------------------------- Cartesian Forces: Max 0.031076723 RMS 0.008834593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036351150 RMS 0.004841983 Search for a local minimum. Step number 4 out of a maximum of 100 on scan point 8 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.16D-07 DEPred=-8.30D-07 R= 9.84D-01 Trust test= 9.84D-01 RLast= 1.27D-02 DXMaxT set to 7.28D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00245 0.00326 0.00473 0.00522 0.01912 Eigenvalues --- 0.03317 0.05854 0.05891 0.07168 0.07528 Eigenvalues --- 0.07806 0.09417 0.12771 0.13743 0.15256 Eigenvalues --- 0.16258 0.16393 0.16755 0.17438 0.19136 Eigenvalues --- 0.19705 0.21823 0.24515 0.28005 0.31482 Eigenvalues --- 0.34230 0.34959 0.35709 0.35774 0.35951 Eigenvalues --- 0.36288 0.36429 0.36647 0.40026 0.43970 Eigenvalues --- 0.48409 0.54654 0.569501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.82273731D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87871 0.10966 0.01163 Iteration 1 RMS(Cart)= 0.00038901 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000157 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66646 0.00005 -0.00001 0.00015 0.00014 2.66660 R2 2.77084 0.00226 0.00000 0.00005 0.00006 2.77090 R3 2.85363 0.00000 0.00000 0.00001 0.00001 2.85364 R4 2.69384 0.00526 0.00004 -0.00022 -0.00019 2.69366 R5 1.82794 0.00001 0.00000 0.00002 0.00002 1.82796 R6 1.90073 0.00002 0.00000 0.00006 0.00007 1.90080 R7 2.79897 0.00005 0.00004 0.00011 0.00015 2.79912 R8 3.18060 0.03635 0.00000 0.00000 0.00000 3.18060 R9 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R10 2.04362 0.00000 0.00000 -0.00001 -0.00001 2.04361 R11 2.04425 -0.00001 0.00000 -0.00001 -0.00001 2.04424 R12 2.04414 0.00000 0.00000 -0.00001 -0.00002 2.04413 R13 2.04309 -0.00001 0.00000 -0.00002 -0.00002 2.04307 R14 2.04449 0.00000 0.00000 -0.00001 -0.00001 2.04448 R15 1.86897 -0.00152 -0.00003 0.00003 0.00000 1.86897 A1 1.98758 -0.00124 0.00003 -0.00012 -0.00009 1.98748 A2 1.91593 0.00145 0.00004 -0.00014 -0.00010 1.91583 A3 1.92134 -0.00125 -0.00002 0.00003 0.00002 1.92136 A4 1.95852 -0.00176 -0.00003 0.00016 0.00013 1.95865 A5 1.69622 0.00485 -0.00001 0.00005 0.00003 1.69625 A6 1.97666 -0.00197 -0.00002 0.00005 0.00003 1.97669 A7 1.89765 0.00000 0.00005 -0.00007 -0.00001 1.89763 A8 1.98588 -0.00002 -0.00007 -0.00028 -0.00035 1.98552 A9 2.01019 0.00002 -0.00005 -0.00004 -0.00009 2.01010 A10 1.93931 -0.00001 -0.00005 -0.00028 -0.00033 1.93898 A11 1.89631 0.00000 0.00000 -0.00002 -0.00002 1.89629 A12 1.91707 0.00000 0.00004 -0.00004 0.00000 1.91707 A13 1.92185 -0.00001 -0.00004 0.00002 -0.00002 1.92183 A14 1.90317 0.00000 0.00001 0.00003 0.00004 1.90321 A15 1.90199 0.00000 -0.00001 0.00000 0.00000 1.90198 A16 1.92306 0.00000 -0.00001 0.00001 0.00000 1.92306 A17 1.96537 0.00000 -0.00003 -0.00002 -0.00006 1.96531 A18 1.89213 -0.00001 0.00002 -0.00011 -0.00008 1.89204 A19 1.90138 0.00001 0.00000 0.00006 0.00006 1.90144 A20 1.91860 0.00000 -0.00001 0.00005 0.00004 1.91864 A21 1.89578 0.00000 0.00001 -0.00001 -0.00001 1.89577 A22 1.88912 0.00000 0.00001 0.00004 0.00005 1.88917 A23 1.56880 0.00993 -0.00007 0.00008 0.00000 1.56880 D1 1.74783 0.00222 -0.00007 0.00062 0.00055 1.74838 D2 -2.32287 0.00008 -0.00005 0.00062 0.00057 -2.32230 D3 -0.13558 -0.00229 -0.00006 0.00061 0.00055 -0.13502 D4 1.81761 -0.00044 -0.00057 -0.00049 -0.00106 1.81655 D5 -0.45045 -0.00043 -0.00038 0.00023 -0.00014 -0.45059 D6 -0.37249 0.00006 -0.00062 -0.00033 -0.00095 -0.37344 D7 -2.64054 0.00007 -0.00043 0.00039 -0.00004 -2.64058 D8 -2.44546 0.00036 -0.00058 -0.00047 -0.00105 -2.44652 D9 1.56967 0.00038 -0.00039 0.00025 -0.00014 1.56953 D10 1.11657 -0.00004 0.00001 -0.00018 -0.00018 1.11640 D11 -3.08615 -0.00003 0.00004 -0.00018 -0.00014 -3.08629 D12 -0.96527 -0.00003 0.00003 -0.00018 -0.00015 -0.96542 D13 -2.93785 -0.00188 0.00005 -0.00033 -0.00028 -2.93813 D14 -0.85739 -0.00188 0.00009 -0.00033 -0.00024 -0.85763 D15 1.26349 -0.00188 0.00008 -0.00033 -0.00025 1.26324 D16 -1.03861 0.00191 0.00001 -0.00015 -0.00014 -1.03876 D17 1.04185 0.00191 0.00005 -0.00015 -0.00011 1.04174 D18 -3.12046 0.00191 0.00004 -0.00015 -0.00012 -3.12058 D19 2.22500 0.00080 0.00047 -0.00021 0.00026 2.22526 D20 0.15293 0.00026 0.00045 -0.00010 0.00034 0.15327 D21 -1.90597 0.00034 0.00049 -0.00033 0.00016 -1.90581 D22 1.09398 -0.00001 0.00012 -0.00083 -0.00071 1.09326 D23 -3.06248 -0.00002 0.00010 -0.00086 -0.00076 -3.06324 D24 -1.01034 -0.00001 0.00013 -0.00084 -0.00071 -1.01105 D25 -1.19653 0.00001 0.00031 -0.00012 0.00019 -1.19634 D26 0.93019 0.00000 0.00030 -0.00015 0.00015 0.93034 D27 2.98234 0.00001 0.00032 -0.00013 0.00019 2.98253 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001191 0.001800 YES RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-5.735174D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.411 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.4663 -DE/DX = 0.0023 ! ! R3 R(1,5) 1.5101 -DE/DX = 0.0 ! ! R4 R(1,13) 1.4255 -DE/DX = 0.0053 ! ! R5 R(2,15) 0.9673 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0058 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4812 -DE/DX = 0.0 ! ! R8 R(3,14) 1.6831 -DE/DX = 0.0364 ! ! R9 R(5,6) 1.0806 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0814 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0818 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0817 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0812 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0819 -DE/DX = 0.0 ! ! R15 R(13,14) 0.989 -DE/DX = -0.0015 ! ! A1 A(2,1,3) 113.8797 -DE/DX = -0.0012 ! ! A2 A(2,1,5) 109.7747 -DE/DX = 0.0015 ! ! A3 A(2,1,13) 110.0848 -DE/DX = -0.0012 ! ! A4 A(3,1,5) 112.215 -DE/DX = -0.0018 ! ! A5 A(3,1,13) 97.1863 -DE/DX = 0.0048 ! ! A6 A(5,1,13) 113.2542 -DE/DX = -0.002 ! ! A7 A(1,2,15) 108.7272 -DE/DX = 0.0 ! ! A8 A(1,3,4) 113.7823 -DE/DX = 0.0 ! ! A9 A(1,3,9) 115.1755 -DE/DX = 0.0 ! ! A10 A(4,3,9) 111.1144 -DE/DX = 0.0 ! ! A11 A(1,5,6) 108.6508 -DE/DX = 0.0 ! ! A12 A(1,5,7) 109.84 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.1138 -DE/DX = 0.0 ! ! A14 A(6,5,7) 109.0436 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.9759 -DE/DX = 0.0 ! ! A16 A(7,5,8) 110.1832 -DE/DX = 0.0 ! ! A17 A(3,9,10) 112.6072 -DE/DX = 0.0 ! ! A18 A(3,9,11) 108.411 -DE/DX = 0.0 ! ! A19 A(3,9,12) 108.941 -DE/DX = 0.0 ! ! A20 A(10,9,11) 109.928 -DE/DX = 0.0 ! ! A21 A(10,9,12) 108.62 -DE/DX = 0.0 ! ! A22 A(11,9,12) 108.2385 -DE/DX = 0.0 ! ! A23 A(1,13,14) 89.8854 -DE/DX = 0.0099 ! ! D1 D(3,1,2,15) 100.1431 -DE/DX = 0.0022 ! ! D2 D(5,1,2,15) -133.0905 -DE/DX = 0.0001 ! ! D3 D(13,1,2,15) -7.7681 -DE/DX = -0.0023 ! ! D4 D(2,1,3,4) 104.1411 -DE/DX = -0.0004 ! ! D5 D(2,1,3,9) -25.8088 -DE/DX = -0.0004 ! ! D6 D(5,1,3,4) -21.342 -DE/DX = 0.0001 ! ! D7 D(5,1,3,9) -151.2919 -DE/DX = 0.0001 ! ! D8 D(13,1,3,4) -140.1147 -DE/DX = 0.0004 ! ! D9 D(13,1,3,9) 89.9353 -DE/DX = 0.0004 ! ! D10 D(2,1,5,6) 63.975 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) -176.8232 -DE/DX = 0.0 ! ! D12 D(2,1,5,8) -55.3059 -DE/DX = 0.0 ! ! D13 D(3,1,5,6) -168.3266 -DE/DX = -0.0019 ! ! D14 D(3,1,5,7) -49.1248 -DE/DX = -0.0019 ! ! D15 D(3,1,5,8) 72.3925 -DE/DX = -0.0019 ! ! D16 D(13,1,5,6) -59.5081 -DE/DX = 0.0019 ! ! D17 D(13,1,5,7) 59.6936 -DE/DX = 0.0019 ! ! D18 D(13,1,5,8) -178.7891 -DE/DX = 0.0019 ! ! D19 D(2,1,13,14) 127.4833 -DE/DX = 0.0008 ! ! D20 D(3,1,13,14) 8.7622 -DE/DX = 0.0003 ! ! D21 D(5,1,13,14) -109.2041 -DE/DX = 0.0003 ! ! D22 D(1,3,9,10) 62.6802 -DE/DX = 0.0 ! ! D23 D(1,3,9,11) -175.4673 -DE/DX = 0.0 ! ! D24 D(1,3,9,12) -57.8882 -DE/DX = 0.0 ! ! D25 D(4,3,9,10) -68.5563 -DE/DX = 0.0 ! ! D26 D(4,3,9,11) 53.2962 -DE/DX = 0.0 ! ! D27 D(4,3,9,12) 170.8753 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02068993 RMS(Int)= 0.00856910 Iteration 2 RMS(Cart)= 0.00024167 RMS(Int)= 0.00856580 Iteration 3 RMS(Cart)= 0.00000898 RMS(Int)= 0.00856580 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00856580 Iteration 1 RMS(Cart)= 0.00276759 RMS(Int)= 0.00115047 Iteration 2 RMS(Cart)= 0.00037169 RMS(Int)= 0.00121560 Iteration 3 RMS(Cart)= 0.00004998 RMS(Int)= 0.00123364 Iteration 4 RMS(Cart)= 0.00000672 RMS(Int)= 0.00123622 Iteration 5 RMS(Cart)= 0.00000090 RMS(Int)= 0.00123657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.483350 0.043272 -0.037868 2 8 0 -0.345393 0.877347 1.091957 3 7 0 0.721546 -0.707587 -0.379470 4 1 0 0.680165 -1.679156 -0.122386 5 6 0 -1.693150 -0.842820 0.139819 6 1 0 -2.575565 -0.220010 0.174418 7 1 0 -1.774805 -1.524401 -0.695810 8 1 0 -1.616355 -1.395809 1.066382 9 6 0 1.994017 -0.092526 0.063883 10 1 0 2.062400 -0.008533 1.140152 11 1 0 2.811852 -0.691645 -0.311721 12 1 0 2.074123 0.897219 -0.365624 13 8 0 -0.509167 0.813704 -1.219351 14 1 0 0.219419 0.226567 -1.554814 15 1 0 -0.187730 1.783291 0.791779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411105 0.000000 3 N 1.460224 2.411529 0.000000 4 H 2.080305 3.010333 1.005858 0.000000 5 C 1.510082 2.383692 2.473601 2.529986 0.000000 6 H 2.119374 2.649478 3.378678 3.580080 1.080623 7 H 2.135027 3.317789 2.645567 2.525795 1.081432 8 H 2.138696 2.604464 2.833711 2.601434 1.081764 9 C 2.483172 2.733209 1.481231 2.068405 3.763497 10 H 2.805577 2.566042 2.143786 2.509095 3.975029 11 H 3.387249 3.794766 2.091465 2.356929 4.530098 12 H 2.716122 2.824712 2.098823 2.939386 4.180377 13 O 1.410722 2.317978 2.129409 2.971901 2.448108 14 H 1.681846 2.783509 1.583101 2.428151 2.770070 15 H 1.950223 0.967316 2.898806 3.684763 3.096417 6 7 8 9 10 6 H 0.000000 7 H 1.760667 0.000000 8 H 1.760167 1.773969 0.000000 9 C 4.572696 4.102611 3.967158 0.000000 10 H 4.742160 4.515834 3.932330 1.081706 0.000000 11 H 5.429828 4.677439 4.690846 1.081146 1.770948 12 H 4.812426 4.559332 4.574740 1.081891 1.757238 13 O 2.698362 2.709736 3.366362 2.955313 3.585567 14 H 3.316867 2.789392 3.587874 2.423056 3.273331 15 H 3.177436 3.958857 3.496148 2.967919 2.897427 11 12 13 14 15 11 H 0.000000 12 H 1.752609 0.000000 13 O 3.757531 2.721987 0.000000 14 H 3.018130 2.303014 0.994033 0.000000 15 H 4.042340 2.690852 2.255674 2.845286 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.458105 -0.044942 0.022408 2 8 0 -0.315008 -1.308458 -0.589366 3 7 0 0.722945 0.807700 -0.079466 4 1 0 0.634416 1.543138 -0.759939 5 6 0 -1.708007 0.623699 -0.498180 6 1 0 -2.564298 0.036233 -0.199190 7 1 0 -1.796184 1.615788 -0.076898 8 1 0 -1.678512 0.678084 -1.578174 9 6 0 2.007953 0.087891 -0.236539 10 1 0 2.051693 -0.490327 -1.149686 11 1 0 2.809621 0.813120 -0.220801 12 1 0 2.140414 -0.581604 0.602936 13 8 0 -0.420975 -0.170141 1.427073 14 1 0 0.291005 0.523460 1.416811 15 1 0 -0.111950 -1.962885 0.093417 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9911864 2.8756856 2.7912459 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 277.3613593745 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.00D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998924 0.045843 -0.007041 -0.000619 Ang= 5.32 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322898. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.191280770 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008571391 0.002185962 0.011633204 2 8 0.001239242 -0.000288471 0.001330754 3 7 0.021458684 -0.036003702 0.038016809 4 1 0.001040896 -0.000580501 -0.000297470 5 6 0.000766024 -0.001431862 -0.000166619 6 1 0.000248614 0.000142852 -0.000067166 7 1 -0.000220973 -0.000161052 -0.000089501 8 1 -0.000142132 -0.000104690 0.000013837 9 6 0.001402631 0.000176982 0.000823579 10 1 -0.000293616 -0.000147459 -0.000126551 11 1 -0.000157115 -0.000043584 0.000010286 12 1 -0.000274181 -0.000151622 -0.000021522 13 8 -0.005416776 0.008621389 -0.007497629 14 1 -0.011143961 0.027875534 -0.043354937 15 1 0.000064055 -0.000089776 -0.000207073 ------------------------------------------------------------------- Cartesian Forces: Max 0.043354937 RMS 0.011895015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048610507 RMS 0.006762480 Search for a local minimum. Step number 1 out of a maximum of 100 on scan point 9 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00245 0.00326 0.00474 0.00522 0.01913 Eigenvalues --- 0.03314 0.05853 0.05891 0.07147 0.07528 Eigenvalues --- 0.07806 0.09439 0.12778 0.13758 0.15261 Eigenvalues --- 0.16257 0.16395 0.16751 0.17442 0.19145 Eigenvalues --- 0.19706 0.21727 0.24534 0.28005 0.31486 Eigenvalues --- 0.34241 0.34957 0.35709 0.35774 0.35951 Eigenvalues --- 0.36286 0.36430 0.36642 0.39993 0.43976 Eigenvalues --- 0.48395 0.54632 0.567121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.23667161D-04 EMin= 2.44960256D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03257986 RMS(Int)= 0.00045777 Iteration 2 RMS(Cart)= 0.00069971 RMS(Int)= 0.00002510 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00002510 Iteration 1 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66660 0.00080 0.00000 -0.00444 -0.00444 2.66217 R2 2.75942 0.01001 0.00000 0.03288 0.03286 2.79228 R3 2.85364 0.00035 0.00000 -0.00188 -0.00188 2.85177 R4 2.66588 0.01665 0.00000 0.02672 0.02668 2.69256 R5 1.82796 -0.00001 0.00000 0.00043 0.00043 1.82839 R6 1.90080 0.00044 0.00000 0.00182 0.00182 1.90261 R7 2.79912 0.00072 0.00000 0.00315 0.00315 2.80227 R8 2.99163 0.04861 0.00000 0.00000 0.00000 2.99163 R9 2.04208 -0.00012 0.00000 0.00020 0.00020 2.04229 R10 2.04361 0.00019 0.00000 -0.00010 -0.00010 2.04351 R11 2.04424 0.00006 0.00000 0.00006 0.00006 2.04429 R12 2.04413 -0.00016 0.00000 -0.00074 -0.00074 2.04339 R13 2.04307 -0.00010 0.00000 -0.00026 -0.00026 2.04280 R14 2.04448 -0.00015 0.00000 -0.00046 -0.00046 2.04401 R15 1.87845 0.00606 0.00000 0.01818 0.01820 1.89665 A1 1.99388 -0.00166 0.00000 -0.00911 -0.00906 1.98481 A2 1.90810 0.00221 0.00000 0.01214 0.01209 1.92019 A3 1.92788 -0.00053 0.00000 0.00807 0.00799 1.93588 A4 1.96802 -0.00256 0.00000 -0.00492 -0.00490 1.96313 A5 1.67096 0.00455 0.00000 -0.00842 -0.00846 1.66250 A6 1.98706 -0.00208 0.00000 -0.00032 -0.00041 1.98665 A7 1.89763 -0.00040 0.00000 -0.00163 -0.00163 1.89600 A8 1.98552 0.00115 0.00000 0.00021 0.00018 1.98570 A9 2.01010 -0.00051 0.00000 -0.00248 -0.00249 2.00761 A10 1.93898 -0.00078 0.00000 -0.00642 -0.00643 1.93255 A11 1.89629 -0.00050 0.00000 -0.00032 -0.00032 1.89597 A12 1.91707 0.00033 0.00000 -0.00043 -0.00043 1.91664 A13 1.92183 0.00028 0.00000 0.00153 0.00153 1.92336 A14 1.90321 0.00001 0.00000 -0.00141 -0.00141 1.90180 A15 1.90198 0.00007 0.00000 -0.00019 -0.00019 1.90180 A16 1.92306 -0.00019 0.00000 0.00078 0.00078 1.92384 A17 1.96531 -0.00039 0.00000 -0.00059 -0.00059 1.96472 A18 1.89204 -0.00003 0.00000 -0.00209 -0.00209 1.88995 A19 1.90144 -0.00029 0.00000 -0.00101 -0.00101 1.90043 A20 1.91864 0.00022 0.00000 0.00165 0.00165 1.92030 A21 1.89577 0.00029 0.00000 0.00090 0.00090 1.89667 A22 1.88917 0.00023 0.00000 0.00119 0.00119 1.89036 A23 1.51742 0.01108 0.00000 -0.00202 -0.00210 1.51532 D1 1.73679 0.00237 0.00000 -0.00456 -0.00458 1.73220 D2 -2.32267 -0.00053 0.00000 -0.00821 -0.00828 -2.33094 D3 -0.12306 -0.00198 0.00000 0.00576 0.00584 -0.11722 D4 1.81883 -0.00059 0.00000 0.05298 0.05297 1.87180 D5 -0.44831 -0.00008 0.00000 0.06460 0.06460 -0.38371 D6 -0.37377 -0.00007 0.00000 0.04806 0.04805 -0.32571 D7 -2.64090 0.00044 0.00000 0.05967 0.05967 -2.58123 D8 -2.44848 0.00075 0.00000 0.05463 0.05463 -2.39384 D9 1.56757 0.00126 0.00000 0.06625 0.06625 1.63382 D10 1.11657 0.00064 0.00000 0.00217 0.00218 1.11876 D11 -3.08611 0.00055 0.00000 0.00001 0.00002 -3.08609 D12 -0.96524 0.00070 0.00000 0.00169 0.00170 -0.96354 D13 -2.92839 -0.00176 0.00000 -0.00397 -0.00396 -2.93235 D14 -0.84789 -0.00186 0.00000 -0.00613 -0.00612 -0.85401 D15 1.27297 -0.00170 0.00000 -0.00444 -0.00444 1.26853 D16 -1.04867 0.00114 0.00000 -0.01753 -0.01755 -1.06622 D17 1.03183 0.00104 0.00000 -0.01969 -0.01971 1.01213 D18 -3.13049 0.00120 0.00000 -0.01801 -0.01802 3.13467 D19 2.22096 0.00000 0.00000 -0.04010 -0.04012 2.18084 D20 0.15188 -0.00017 0.00000 -0.02847 -0.02845 0.12343 D21 -1.90769 0.00097 0.00000 -0.01805 -0.01806 -1.92575 D22 1.09326 0.00019 0.00000 -0.01415 -0.01414 1.07912 D23 -3.06324 0.00019 0.00000 -0.01390 -0.01389 -3.07714 D24 -1.01105 0.00029 0.00000 -0.01421 -0.01420 -1.02525 D25 -1.19634 -0.00024 0.00000 -0.00599 -0.00600 -1.20234 D26 0.93034 -0.00024 0.00000 -0.00574 -0.00575 0.92459 D27 2.98253 -0.00015 0.00000 -0.00605 -0.00606 2.97647 Item Value Threshold Converged? Maximum Force 0.009476 0.000450 NO RMS Force 0.001946 0.000300 NO Maximum Displacement 0.108631 0.001800 NO RMS Displacement 0.032600 0.001200 NO Predicted change in Energy=-4.726992D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494365 0.055460 -0.045203 2 8 0 -0.333314 0.898446 1.071952 3 7 0 0.726840 -0.694656 -0.404820 4 1 0 0.681984 -1.674998 -0.179871 5 6 0 -1.687330 -0.846594 0.155996 6 1 0 -2.577669 -0.235918 0.204502 7 1 0 -1.774876 -1.529983 -0.677489 8 1 0 -1.587578 -1.396897 1.082006 9 6 0 1.994568 -0.101309 0.084867 10 1 0 2.039312 -0.050322 1.164051 11 1 0 2.815087 -0.695717 -0.291965 12 1 0 2.089324 0.899902 -0.313324 13 8 0 -0.542241 0.812721 -1.251205 14 1 0 0.212686 0.237080 -1.576879 15 1 0 -0.184423 1.801698 0.758730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408758 0.000000 3 N 1.477613 2.417180 0.000000 4 H 2.096763 3.036529 1.006819 0.000000 5 C 1.509089 2.391130 2.483107 2.532333 0.000000 6 H 2.118351 2.660147 3.391385 3.583856 1.080731 7 H 2.133805 3.322035 2.651547 2.510938 1.081380 8 H 2.138939 2.615699 2.839072 2.611625 1.081794 9 C 2.497255 2.718986 1.482898 2.066268 3.757245 10 H 2.809449 2.556951 2.144552 2.507596 3.941838 11 H 3.402592 3.783392 2.091294 2.349827 4.527162 12 H 2.731376 2.790729 2.099368 2.937435 4.187317 13 O 1.424842 2.334108 2.144556 2.972411 2.458612 14 H 1.696743 2.784210 1.583101 2.414107 2.790568 15 H 1.947233 0.967543 2.901040 3.703923 3.104105 6 7 8 9 10 6 H 0.000000 7 H 1.759826 0.000000 8 H 1.760160 1.774433 0.000000 9 C 4.575783 4.102561 3.937590 0.000000 10 H 4.719290 4.486502 3.869668 1.081314 0.000000 11 H 5.435044 4.681066 4.665074 1.081006 1.771537 12 H 4.831050 4.579191 4.554321 1.081645 1.757288 13 O 2.713244 2.708654 3.379204 3.009309 3.639055 14 H 3.344118 2.807458 3.602847 2.459880 3.306336 15 H 3.191657 3.961359 3.507757 2.970443 2.922201 11 12 13 14 15 11 H 0.000000 12 H 1.753051 0.000000 13 O 3.803574 2.795059 0.000000 14 H 3.048541 2.357471 1.003664 0.000000 15 H 4.042042 2.670667 2.268468 2.839153 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.466329 -0.052390 0.019304 2 8 0 -0.291239 -1.308243 -0.594515 3 7 0 0.732530 0.809478 -0.037817 4 1 0 0.649936 1.577365 -0.683737 5 6 0 -1.693105 0.627980 -0.536992 6 1 0 -2.561911 0.040495 -0.276190 7 1 0 -1.793072 1.614186 -0.104803 8 1 0 -1.625806 0.696865 -1.614491 9 6 0 2.013453 0.089926 -0.238981 10 1 0 2.044879 -0.447221 -1.176918 11 1 0 2.817654 0.811163 -0.198330 12 1 0 2.149068 -0.616139 0.569127 13 8 0 -0.470566 -0.176122 1.438758 14 1 0 0.268038 0.503417 1.444338 15 1 0 -0.106175 -1.964654 0.091791 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9209298 2.8548951 2.7799777 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.3302247529 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.03D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.004035 0.008029 -0.000159 Ang= -1.03 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322767. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.191746444 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000320927 0.000117481 0.000010388 2 8 -0.000025775 0.000074964 -0.000239951 3 7 0.016787828 -0.030053512 0.038341705 4 1 -0.000108623 0.000105881 -0.000358892 5 6 0.000131053 -0.000106480 0.000006455 6 1 -0.000020379 0.000001871 -0.000007875 7 1 -0.000039649 -0.000036562 -0.000014514 8 1 0.000003143 -0.000003699 0.000000831 9 6 0.000041806 0.000051426 -0.000066874 10 1 -0.000019082 -0.000032034 -0.000016270 11 1 0.000086836 0.000017358 0.000009563 12 1 0.000000052 -0.000035627 0.000018479 13 8 -0.000325249 0.000586259 0.000464103 14 1 -0.016233239 0.029337887 -0.038188643 15 1 0.000042206 -0.000025213 0.000041494 ------------------------------------------------------------------- Cartesian Forces: Max 0.038341705 RMS 0.010789694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044236436 RMS 0.005891946 Search for a local minimum. Step number 2 out of a maximum of 100 on scan point 9 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.66D-04 DEPred=-4.73D-04 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 1.2243D+00 4.9761D-01 Trust test= 9.85D-01 RLast= 1.66D-01 DXMaxT set to 7.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.00324 0.00468 0.00522 0.01976 Eigenvalues --- 0.03300 0.05852 0.05887 0.07133 0.07535 Eigenvalues --- 0.07820 0.09449 0.12749 0.13766 0.15259 Eigenvalues --- 0.16260 0.16395 0.16765 0.17426 0.19122 Eigenvalues --- 0.19702 0.21688 0.24544 0.27995 0.31571 Eigenvalues --- 0.34388 0.35107 0.35694 0.35792 0.35972 Eigenvalues --- 0.36280 0.36437 0.36622 0.39692 0.43947 Eigenvalues --- 0.48405 0.54556 0.559961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.69375303D-05 EMin= 2.46131147D-03 Quartic linear search produced a step of 0.03186. Iteration 1 RMS(Cart)= 0.00745931 RMS(Int)= 0.00003431 Iteration 2 RMS(Cart)= 0.00003830 RMS(Int)= 0.00000455 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000455 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66217 -0.00013 -0.00014 -0.00047 -0.00061 2.66156 R2 2.79228 0.00273 0.00105 -0.00004 0.00100 2.79329 R3 2.85177 0.00003 -0.00006 0.00013 0.00008 2.85184 R4 2.69256 0.00635 0.00085 -0.00087 -0.00002 2.69254 R5 1.82839 -0.00003 0.00001 -0.00007 -0.00006 1.82833 R6 1.90261 -0.00018 0.00006 -0.00072 -0.00066 1.90195 R7 2.80227 0.00008 0.00010 -0.00112 -0.00102 2.80126 R8 2.99163 0.04424 0.00000 0.00000 0.00000 2.99163 R9 2.04229 0.00002 0.00001 0.00003 0.00003 2.04232 R10 2.04351 0.00004 0.00000 0.00024 0.00024 2.04375 R11 2.04429 0.00000 0.00000 -0.00009 -0.00008 2.04421 R12 2.04339 -0.00002 -0.00002 0.00006 0.00004 2.04342 R13 2.04280 0.00005 -0.00001 0.00025 0.00024 2.04305 R14 2.04401 -0.00004 -0.00001 -0.00003 -0.00004 2.04397 R15 1.89665 -0.00153 0.00058 0.00131 0.00189 1.89854 A1 1.98481 -0.00152 -0.00029 0.00004 -0.00025 1.98456 A2 1.92019 0.00191 0.00039 -0.00021 0.00017 1.92036 A3 1.93588 -0.00156 0.00025 -0.00070 -0.00044 1.93543 A4 1.96313 -0.00228 -0.00016 -0.00073 -0.00088 1.96224 A5 1.66250 0.00594 -0.00027 0.00047 0.00020 1.66270 A6 1.98665 -0.00238 -0.00001 0.00123 0.00122 1.98786 A7 1.89600 0.00006 -0.00005 -0.00001 -0.00006 1.89594 A8 1.98570 -0.00002 0.00001 0.00208 0.00206 1.98776 A9 2.00761 0.00007 -0.00008 0.00243 0.00234 2.00995 A10 1.93255 0.00006 -0.00021 0.00412 0.00389 1.93644 A11 1.89597 0.00000 -0.00001 0.00012 0.00011 1.89608 A12 1.91664 0.00006 -0.00001 0.00077 0.00076 1.91740 A13 1.92336 -0.00001 0.00005 -0.00069 -0.00064 1.92272 A14 1.90180 -0.00003 -0.00004 -0.00032 -0.00036 1.90144 A15 1.90180 0.00000 -0.00001 0.00014 0.00014 1.90193 A16 1.92384 -0.00002 0.00002 -0.00003 0.00000 1.92384 A17 1.96472 -0.00007 -0.00002 -0.00002 -0.00004 1.96468 A18 1.88995 0.00011 -0.00007 0.00106 0.00099 1.89095 A19 1.90043 0.00000 -0.00003 -0.00009 -0.00012 1.90031 A20 1.92030 -0.00003 0.00005 -0.00046 -0.00041 1.91989 A21 1.89667 0.00002 0.00003 -0.00003 0.00000 1.89667 A22 1.89036 -0.00004 0.00004 -0.00049 -0.00046 1.88991 A23 1.51532 0.01203 -0.00007 -0.00042 -0.00049 1.51483 D1 1.73220 0.00271 -0.00015 -0.00858 -0.00873 1.72347 D2 -2.33094 0.00001 -0.00026 -0.00971 -0.00997 -2.34092 D3 -0.11722 -0.00280 0.00019 -0.00878 -0.00859 -0.12581 D4 1.87180 -0.00033 0.00169 0.01884 0.02053 1.89233 D5 -0.38371 -0.00047 0.00206 0.00853 0.01059 -0.37312 D6 -0.32571 0.00023 0.00153 0.01971 0.02124 -0.30447 D7 -2.58123 0.00009 0.00190 0.00940 0.01131 -2.56993 D8 -2.39384 0.00058 0.00174 0.01831 0.02005 -2.37379 D9 1.63382 0.00044 0.00211 0.00801 0.01012 1.64394 D10 1.11876 -0.00002 0.00007 -0.00112 -0.00105 1.11770 D11 -3.08609 -0.00002 0.00000 -0.00099 -0.00098 -3.08707 D12 -0.96354 -0.00002 0.00005 -0.00096 -0.00091 -0.96445 D13 -2.93235 -0.00230 -0.00013 -0.00181 -0.00194 -2.93429 D14 -0.85401 -0.00230 -0.00020 -0.00168 -0.00187 -0.85588 D15 1.26853 -0.00230 -0.00014 -0.00165 -0.00179 1.26674 D16 -1.06622 0.00232 -0.00056 -0.00096 -0.00152 -1.06774 D17 1.01213 0.00232 -0.00063 -0.00082 -0.00145 1.01067 D18 3.13467 0.00233 -0.00057 -0.00080 -0.00138 3.13330 D19 2.18084 0.00113 -0.00128 0.00387 0.00259 2.18343 D20 0.12343 0.00045 -0.00091 0.00381 0.00291 0.12633 D21 -1.92575 0.00061 -0.00058 0.00397 0.00340 -1.92235 D22 1.07912 0.00005 -0.00045 0.00102 0.00057 1.07969 D23 -3.07714 0.00005 -0.00044 0.00116 0.00073 -3.07641 D24 -1.02525 0.00007 -0.00045 0.00112 0.00067 -1.02458 D25 -1.20234 -0.00005 -0.00019 -0.00801 -0.00821 -1.21055 D26 0.92459 -0.00005 -0.00018 -0.00787 -0.00805 0.91653 D27 2.97647 -0.00002 -0.00019 -0.00791 -0.00811 2.96836 Item Value Threshold Converged? Maximum Force 0.000772 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.032476 0.001800 NO RMS Displacement 0.007462 0.001200 NO Predicted change in Energy=-8.195703D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495717 0.058103 -0.047212 2 8 0 -0.334785 0.904147 1.067241 3 7 0 0.727201 -0.690321 -0.406713 4 1 0 0.679767 -1.673570 -0.197057 5 6 0 -1.685278 -0.847423 0.158793 6 1 0 -2.577474 -0.239566 0.208955 7 1 0 -1.773696 -1.532813 -0.673118 8 1 0 -1.580598 -1.395556 1.085493 9 6 0 1.994414 -0.103020 0.089915 10 1 0 2.036556 -0.059443 1.169547 11 1 0 2.815499 -0.695818 -0.288587 12 1 0 2.091950 0.900678 -0.301221 13 8 0 -0.546985 0.812640 -1.254768 14 1 0 0.207695 0.235362 -1.581206 15 1 0 -0.180543 1.805513 0.751285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408437 0.000000 3 N 1.478144 2.417165 0.000000 4 H 2.098311 3.045060 1.006471 0.000000 5 C 1.509129 2.391047 2.482848 2.530334 0.000000 6 H 2.118476 2.659772 3.391623 3.582015 1.080749 7 H 2.134479 3.322362 2.652405 2.503184 1.081505 8 H 2.138483 2.615534 2.837247 2.613709 1.081749 9 C 2.499104 2.719324 1.482361 2.068158 3.754866 10 H 2.811891 2.561685 2.144065 2.512745 3.936317 11 H 3.404528 3.784501 2.091644 2.350687 4.525498 12 H 2.733217 2.785991 2.098797 2.938003 4.187472 13 O 1.424832 2.333480 2.145143 2.967307 2.459609 14 H 1.696865 2.784930 1.583101 2.404733 2.789869 15 H 1.946888 0.967512 2.897265 3.707223 3.106983 6 7 8 9 10 6 H 0.000000 7 H 1.759716 0.000000 8 H 1.760225 1.774497 0.000000 9 C 4.575476 4.101852 3.929700 0.000000 10 H 4.716403 4.481546 3.856951 1.081333 0.000000 11 H 5.435060 4.680720 4.658691 1.081135 1.771406 12 H 4.833628 4.582948 4.547887 1.081623 1.757287 13 O 2.715237 2.710035 3.379543 3.017501 3.648632 14 H 3.344758 2.806595 3.601274 2.469719 3.316366 15 H 3.197147 3.963771 3.509799 2.968223 2.927206 11 12 13 14 15 11 H 0.000000 12 H 1.752849 0.000000 13 O 3.809888 2.807308 0.000000 14 H 3.055912 2.373063 1.004666 0.000000 15 H 4.039091 2.662841 2.268110 2.838419 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.466906 -0.053142 0.019294 2 8 0 -0.290414 -1.304716 -0.602081 3 7 0 0.734001 0.807486 -0.026006 4 1 0 0.650704 1.590824 -0.652446 5 6 0 -1.688906 0.633694 -0.539673 6 1 0 -2.560447 0.045668 -0.289352 7 1 0 -1.790790 1.616865 -0.100757 8 1 0 -1.613823 0.710583 -1.616071 9 6 0 2.014524 0.091901 -0.239527 10 1 0 2.045429 -0.430042 -1.186048 11 1 0 2.819372 0.811899 -0.187813 12 1 0 2.150719 -0.627082 0.556981 13 8 0 -0.478291 -0.187186 1.437761 14 1 0 0.260110 0.493935 1.451601 15 1 0 -0.101912 -1.964548 0.079951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9141937 2.8531327 2.7798434 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.2819271940 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.03D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003945 0.001306 0.000260 Ang= -0.48 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322767. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.191752706 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096880 -0.000006712 -0.000029355 2 8 0.000014332 -0.000066699 -0.000114940 3 7 0.016764520 -0.029688426 0.037421515 4 1 -0.000073860 0.000064092 0.000152391 5 6 -0.000025427 0.000068086 0.000005948 6 1 -0.000023030 -0.000019461 0.000008839 7 1 0.000025765 0.000027146 0.000021459 8 1 -0.000025832 -0.000029694 0.000012102 9 6 -0.000050428 0.000001874 -0.000046056 10 1 0.000012128 -0.000005257 0.000018385 11 1 -0.000033333 -0.000006424 0.000012971 12 1 0.000006184 -0.000017479 0.000025759 13 8 -0.000281426 -0.000003193 0.000115642 14 1 -0.016394864 0.029679120 -0.037614484 15 1 -0.000011608 0.000003028 0.000009824 ------------------------------------------------------------------- Cartesian Forces: Max 0.037614484 RMS 0.010674460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044007186 RMS 0.005859960 Search for a local minimum. Step number 3 out of a maximum of 100 on scan point 9 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.26D-06 DEPred=-8.20D-06 R= 7.64D-01 TightC=F SS= 1.41D+00 RLast= 4.64D-02 DXNew= 1.2243D+00 1.3907D-01 Trust test= 7.64D-01 RLast= 4.64D-02 DXMaxT set to 7.28D-01 ITU= 1 1 0 Eigenvalues --- 0.00244 0.00309 0.00437 0.00522 0.02293 Eigenvalues --- 0.03896 0.05854 0.05892 0.07102 0.07536 Eigenvalues --- 0.07815 0.09426 0.12935 0.13720 0.15259 Eigenvalues --- 0.16282 0.16430 0.16757 0.17409 0.19248 Eigenvalues --- 0.19683 0.21728 0.24551 0.28064 0.31561 Eigenvalues --- 0.34289 0.35181 0.35670 0.35839 0.35976 Eigenvalues --- 0.36263 0.36438 0.36572 0.39151 0.44162 Eigenvalues --- 0.48398 0.53909 0.550851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.10845080D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.78885 0.21115 Iteration 1 RMS(Cart)= 0.00122913 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66156 -0.00012 0.00013 -0.00026 -0.00014 2.66142 R2 2.79329 0.00259 -0.00021 0.00061 0.00039 2.79368 R3 2.85184 0.00002 -0.00002 0.00007 0.00006 2.85190 R4 2.69254 0.00628 0.00000 -0.00042 -0.00043 2.69212 R5 1.82833 0.00000 0.00001 -0.00002 -0.00001 1.82832 R6 1.90195 -0.00003 0.00014 -0.00013 0.00001 1.90196 R7 2.80126 -0.00006 0.00021 -0.00026 -0.00005 2.80121 R8 2.99163 0.04401 0.00000 0.00000 0.00000 2.99163 R9 2.04232 0.00001 -0.00001 0.00003 0.00002 2.04234 R10 2.04375 -0.00004 -0.00005 -0.00004 -0.00009 2.04365 R11 2.04421 0.00002 0.00002 0.00005 0.00007 2.04428 R12 2.04342 0.00002 -0.00001 0.00003 0.00002 2.04345 R13 2.04305 -0.00003 -0.00005 0.00000 -0.00005 2.04300 R14 2.04397 -0.00002 0.00001 -0.00006 -0.00005 2.04392 R15 1.89854 -0.00212 -0.00040 0.00081 0.00041 1.89896 A1 1.98456 -0.00143 0.00005 -0.00048 -0.00043 1.98413 A2 1.92036 0.00181 -0.00004 0.00009 0.00005 1.92041 A3 1.93543 -0.00151 0.00009 -0.00002 0.00008 1.93551 A4 1.96224 -0.00229 0.00019 -0.00006 0.00013 1.96237 A5 1.66270 0.00595 -0.00004 0.00034 0.00029 1.66299 A6 1.98786 -0.00240 -0.00026 0.00015 -0.00011 1.98776 A7 1.89594 0.00002 0.00001 0.00016 0.00017 1.89611 A8 1.98776 -0.00012 -0.00044 -0.00110 -0.00154 1.98623 A9 2.00995 0.00007 -0.00049 0.00037 -0.00013 2.00982 A10 1.93644 0.00001 -0.00082 0.00009 -0.00073 1.93571 A11 1.89608 0.00004 -0.00002 0.00027 0.00025 1.89633 A12 1.91740 -0.00005 -0.00016 -0.00020 -0.00036 1.91704 A13 1.92272 0.00005 0.00013 0.00028 0.00042 1.92314 A14 1.90144 0.00000 0.00008 -0.00012 -0.00004 1.90139 A15 1.90193 -0.00003 -0.00003 -0.00012 -0.00015 1.90178 A16 1.92384 -0.00001 0.00000 -0.00011 -0.00011 1.92373 A17 1.96468 0.00001 0.00001 0.00003 0.00004 1.96472 A18 1.89095 -0.00004 -0.00021 0.00000 -0.00021 1.89074 A19 1.90031 0.00003 0.00002 0.00032 0.00035 1.90066 A20 1.91989 0.00000 0.00009 -0.00019 -0.00010 1.91979 A21 1.89667 -0.00001 0.00000 -0.00012 -0.00012 1.89655 A22 1.88991 0.00001 0.00010 -0.00004 0.00005 1.88996 A23 1.51483 0.01189 0.00010 0.00010 0.00019 1.51501 D1 1.72347 0.00278 0.00184 0.00023 0.00207 1.72554 D2 -2.34092 0.00006 0.00211 -0.00016 0.00194 -2.33897 D3 -0.12581 -0.00282 0.00181 0.00008 0.00190 -0.12391 D4 1.89233 -0.00058 -0.00433 0.00379 -0.00055 1.89178 D5 -0.37312 -0.00054 -0.00224 0.00438 0.00214 -0.37098 D6 -0.30447 0.00005 -0.00449 0.00412 -0.00037 -0.30484 D7 -2.56993 0.00009 -0.00239 0.00471 0.00232 -2.56760 D8 -2.37379 0.00042 -0.00423 0.00379 -0.00044 -2.37423 D9 1.64394 0.00046 -0.00214 0.00438 0.00225 1.64619 D10 1.11770 -0.00004 0.00022 -0.00010 0.00012 1.11782 D11 -3.08707 -0.00005 0.00021 -0.00020 0.00000 -3.08707 D12 -0.96445 -0.00006 0.00019 -0.00028 -0.00009 -0.96454 D13 -2.93429 -0.00228 0.00041 -0.00072 -0.00031 -2.93461 D14 -0.85588 -0.00228 0.00039 -0.00082 -0.00043 -0.85631 D15 1.26674 -0.00229 0.00038 -0.00091 -0.00052 1.26622 D16 -1.06774 0.00234 0.00032 -0.00026 0.00006 -1.06768 D17 1.01067 0.00234 0.00031 -0.00036 -0.00006 1.01062 D18 3.13330 0.00233 0.00029 -0.00044 -0.00015 3.13314 D19 2.18343 0.00086 -0.00055 -0.00282 -0.00337 2.18006 D20 0.12633 0.00006 -0.00061 -0.00244 -0.00305 0.12328 D21 -1.92235 0.00022 -0.00072 -0.00260 -0.00332 -1.92567 D22 1.07969 -0.00004 -0.00012 -0.00012 -0.00024 1.07946 D23 -3.07641 -0.00006 -0.00015 -0.00033 -0.00048 -3.07689 D24 -1.02458 -0.00005 -0.00014 -0.00020 -0.00034 -1.02492 D25 -1.21055 0.00006 0.00173 0.00105 0.00278 -1.20777 D26 0.91653 0.00004 0.00170 0.00083 0.00253 0.91907 D27 2.96836 0.00005 0.00171 0.00096 0.00267 2.97104 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.003598 0.001800 NO RMS Displacement 0.001229 0.001200 NO Predicted change in Energy=-1.037815D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495730 0.058222 -0.047967 2 8 0 -0.333886 0.904481 1.066100 3 7 0 0.727418 -0.689997 -0.407971 4 1 0 0.679211 -1.672918 -0.196942 5 6 0 -1.684929 -0.847538 0.159312 6 1 0 -2.577380 -0.240086 0.210117 7 1 0 -1.773659 -1.532904 -0.672520 8 1 0 -1.579613 -1.395779 1.085919 9 6 0 1.994361 -0.103494 0.090215 10 1 0 2.035822 -0.061225 1.169938 11 1 0 2.815439 -0.696213 -0.288352 12 1 0 2.092680 0.900643 -0.299525 13 8 0 -0.548371 0.812295 -1.255487 14 1 0 0.208508 0.237266 -1.581480 15 1 0 -0.181868 1.806164 0.749990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408365 0.000000 3 N 1.478352 2.416942 0.000000 4 H 2.097505 3.043785 1.006475 0.000000 5 C 1.509159 2.391056 2.483153 2.529294 0.000000 6 H 2.118694 2.660075 3.392071 3.581074 1.080762 7 H 2.134210 3.322136 2.652521 2.502469 1.081455 8 H 2.138836 2.615994 2.837645 2.612436 1.081786 9 C 2.499160 2.718290 1.482336 2.067649 3.754405 10 H 2.811817 2.561033 2.144078 2.511237 3.934927 11 H 3.404526 3.783519 2.091454 2.350698 4.525110 12 H 2.733646 2.784452 2.099008 2.937965 4.187720 13 O 1.424606 2.333295 2.145414 2.967113 2.459363 14 H 1.696959 2.783711 1.583101 2.405683 2.791462 15 H 1.946932 0.967506 2.898015 3.707040 3.106481 6 7 8 9 10 6 H 0.000000 7 H 1.759658 0.000000 8 H 1.760169 1.774420 0.000000 9 C 4.575352 4.101580 3.928704 0.000000 10 H 4.715388 4.480250 3.854798 1.081345 0.000000 11 H 5.434981 4.680541 4.657735 1.081110 1.771334 12 H 4.834300 4.583651 4.547389 1.081598 1.757198 13 O 2.715212 2.709454 3.379532 3.019117 3.650175 14 H 3.346469 2.808682 3.602670 2.469809 3.316396 15 H 3.196417 3.963169 3.509840 2.969523 2.929445 11 12 13 14 15 11 H 0.000000 12 H 1.752842 0.000000 13 O 3.811321 2.810128 0.000000 14 H 3.056085 2.373517 1.004885 0.000000 15 H 4.040284 2.663647 2.268047 2.837179 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.466907 -0.053129 0.019321 2 8 0 -0.289272 -1.303114 -0.604758 3 7 0 0.734300 0.807604 -0.022708 4 1 0 0.650537 1.591623 -0.648240 5 6 0 -1.688290 0.634840 -0.539681 6 1 0 -2.560244 0.046283 -0.292001 7 1 0 -1.790638 1.616824 -0.098347 8 1 0 -1.612093 0.714635 -1.615826 9 6 0 2.014571 0.092523 -0.239236 10 1 0 2.045147 -0.425884 -1.187722 11 1 0 2.819424 0.812310 -0.185228 12 1 0 2.151163 -0.629497 0.554417 13 8 0 -0.480316 -0.190438 1.437231 14 1 0 0.260377 0.488456 1.453690 15 1 0 -0.103310 -1.964968 0.076001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9140622 2.8529008 2.7800813 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.2829882850 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.03D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001180 0.000306 -0.000007 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=4322767. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.191753747 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036398 -0.000070309 0.000000464 2 8 -0.000002873 -0.000001355 -0.000007501 3 7 0.016585252 -0.029614676 0.037565909 4 1 0.000001407 -0.000017543 0.000008215 5 6 -0.000019493 0.000022928 0.000000313 6 1 0.000000788 0.000001059 -0.000001978 7 1 -0.000000627 -0.000003967 -0.000005812 8 1 0.000008761 0.000004257 -0.000000536 9 6 0.000030384 0.000007694 0.000012825 10 1 0.000005787 0.000005489 0.000004396 11 1 -0.000009873 -0.000004806 -0.000002655 12 1 -0.000007720 -0.000013861 0.000006337 13 8 0.000005321 0.000012732 0.000025115 14 1 -0.016628242 0.029673301 -0.037601083 15 1 -0.000005269 -0.000000942 -0.000004008 ------------------------------------------------------------------- Cartesian Forces: Max 0.037601083 RMS 0.010681398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043994113 RMS 0.005857699 Search for a local minimum. Step number 4 out of a maximum of 100 on scan point 9 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.04D-06 DEPred=-1.04D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 9.26D-03 DXNew= 1.2243D+00 2.7774D-02 Trust test= 1.00D+00 RLast= 9.26D-03 DXMaxT set to 7.28D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00236 0.00311 0.00436 0.00522 0.02226 Eigenvalues --- 0.03959 0.05863 0.05889 0.07223 0.07545 Eigenvalues --- 0.07807 0.09468 0.12967 0.13776 0.15258 Eigenvalues --- 0.16238 0.16454 0.16926 0.17417 0.19196 Eigenvalues --- 0.19670 0.21843 0.24452 0.27927 0.31718 Eigenvalues --- 0.34202 0.35100 0.35619 0.35736 0.35971 Eigenvalues --- 0.36314 0.36470 0.36801 0.39134 0.43820 Eigenvalues --- 0.48346 0.53594 0.549821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.05463963D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92804 0.06066 0.01130 Iteration 1 RMS(Cart)= 0.00024484 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000197 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66142 -0.00001 0.00002 0.00000 0.00002 2.66144 R2 2.79368 0.00255 -0.00004 -0.00014 -0.00018 2.79350 R3 2.85190 -0.00001 0.00000 0.00001 0.00000 2.85190 R4 2.69212 0.00636 0.00003 -0.00002 0.00000 2.69212 R5 1.82832 0.00000 0.00000 0.00000 0.00000 1.82832 R6 1.90196 0.00002 0.00001 0.00004 0.00005 1.90201 R7 2.80121 0.00002 0.00001 0.00005 0.00006 2.80127 R8 2.99163 0.04399 0.00000 0.00000 0.00000 2.99163 R9 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R10 2.04365 0.00001 0.00000 0.00002 0.00002 2.04367 R11 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R12 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 R13 2.04300 0.00000 0.00000 -0.00002 -0.00002 2.04298 R14 2.04392 -0.00002 0.00000 -0.00005 -0.00005 2.04388 R15 1.89896 -0.00228 -0.00005 0.00008 0.00003 1.89898 A1 1.98413 -0.00145 0.00003 -0.00006 -0.00002 1.98411 A2 1.92041 0.00179 -0.00001 0.00003 0.00002 1.92043 A3 1.93551 -0.00148 0.00000 -0.00007 -0.00007 1.93544 A4 1.96237 -0.00222 0.00000 0.00018 0.00018 1.96256 A5 1.66299 0.00587 -0.00002 0.00001 -0.00001 1.66297 A6 1.98776 -0.00239 -0.00001 -0.00011 -0.00011 1.98765 A7 1.89611 -0.00001 -0.00001 -0.00006 -0.00007 1.89604 A8 1.98623 -0.00001 0.00009 -0.00012 -0.00004 1.98619 A9 2.00982 0.00002 -0.00002 0.00007 0.00005 2.00987 A10 1.93571 -0.00001 0.00001 -0.00015 -0.00014 1.93557 A11 1.89633 0.00000 -0.00002 0.00001 -0.00001 1.89631 A12 1.91704 0.00000 0.00002 0.00001 0.00002 1.91706 A13 1.92314 -0.00001 -0.00002 -0.00002 -0.00004 1.92310 A14 1.90139 0.00000 0.00001 -0.00001 0.00000 1.90139 A15 1.90178 0.00001 0.00001 0.00002 0.00003 1.90181 A16 1.92373 0.00000 0.00001 -0.00001 0.00000 1.92373 A17 1.96472 0.00001 0.00000 0.00006 0.00006 1.96478 A18 1.89074 -0.00002 0.00000 -0.00014 -0.00014 1.89060 A19 1.90066 -0.00001 -0.00002 -0.00004 -0.00007 1.90059 A20 1.91979 0.00000 0.00001 0.00005 0.00006 1.91985 A21 1.89655 0.00000 0.00001 0.00000 0.00001 1.89656 A22 1.88996 0.00001 0.00000 0.00007 0.00007 1.89003 A23 1.51501 0.01189 -0.00001 0.00004 0.00002 1.51503 D1 1.72554 0.00273 -0.00005 0.00111 0.00105 1.72660 D2 -2.33897 0.00007 -0.00003 0.00133 0.00130 -2.33768 D3 -0.12391 -0.00279 -0.00004 0.00116 0.00112 -0.12279 D4 1.89178 -0.00053 -0.00019 0.00015 -0.00004 1.89175 D5 -0.37098 -0.00053 -0.00027 0.00043 0.00016 -0.37082 D6 -0.30484 0.00008 -0.00021 0.00001 -0.00020 -0.30504 D7 -2.56760 0.00008 -0.00029 0.00029 0.00000 -2.56761 D8 -2.37423 0.00046 -0.00019 0.00007 -0.00013 -2.37436 D9 1.64619 0.00046 -0.00028 0.00034 0.00007 1.64625 D10 1.11782 -0.00004 0.00000 -0.00007 -0.00006 1.11776 D11 -3.08707 -0.00004 0.00001 -0.00007 -0.00006 -3.08713 D12 -0.96454 -0.00004 0.00002 -0.00009 -0.00007 -0.96461 D13 -2.93461 -0.00227 0.00004 0.00002 0.00006 -2.93454 D14 -0.85631 -0.00226 0.00005 0.00001 0.00006 -0.85625 D15 1.26622 -0.00227 0.00006 -0.00001 0.00005 1.26627 D16 -1.06768 0.00231 0.00001 0.00008 0.00009 -1.06759 D17 1.01062 0.00231 0.00002 0.00007 0.00009 1.01071 D18 3.13314 0.00231 0.00003 0.00006 0.00008 3.13323 D19 2.18006 0.00097 0.00021 0.00013 0.00034 2.18040 D20 0.12328 0.00021 0.00019 0.00020 0.00039 0.12367 D21 -1.92567 0.00033 0.00020 0.00003 0.00023 -1.92544 D22 1.07946 0.00000 0.00001 -0.00009 -0.00008 1.07937 D23 -3.07689 0.00000 0.00003 -0.00009 -0.00006 -3.07696 D24 -1.02492 0.00000 0.00002 -0.00011 -0.00009 -1.02501 D25 -1.20777 0.00000 -0.00011 0.00016 0.00006 -1.20771 D26 0.91907 0.00000 -0.00009 0.00017 0.00008 0.91915 D27 2.97104 0.00000 -0.00010 0.00015 0.00005 2.97109 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001585 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-2.942363D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4084 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4784 -DE/DX = 0.0026 ! ! R3 R(1,5) 1.5092 -DE/DX = 0.0 ! ! R4 R(1,13) 1.4246 -DE/DX = 0.0064 ! ! R5 R(2,15) 0.9675 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0065 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4823 -DE/DX = 0.0 ! ! R8 R(3,14) 1.5831 -DE/DX = 0.044 ! ! R9 R(5,6) 1.0808 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0815 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0818 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0813 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0811 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0816 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0049 -DE/DX = -0.0023 ! ! A1 A(2,1,3) 113.6825 -DE/DX = -0.0014 ! ! A2 A(2,1,5) 110.0316 -DE/DX = 0.0018 ! ! A3 A(2,1,13) 110.8966 -DE/DX = -0.0015 ! ! A4 A(3,1,5) 112.4358 -DE/DX = -0.0022 ! ! A5 A(3,1,13) 95.2822 -DE/DX = 0.0059 ! ! A6 A(5,1,13) 113.8902 -DE/DX = -0.0024 ! ! A7 A(1,2,15) 108.639 -DE/DX = 0.0 ! ! A8 A(1,3,4) 113.8025 -DE/DX = 0.0 ! ! A9 A(1,3,9) 115.1543 -DE/DX = 0.0 ! ! A10 A(4,3,9) 110.9083 -DE/DX = 0.0 ! ! A11 A(1,5,6) 108.6516 -DE/DX = 0.0 ! ! A12 A(1,5,7) 109.8382 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.1876 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.9419 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.964 -DE/DX = 0.0 ! ! A16 A(7,5,8) 110.2217 -DE/DX = 0.0 ! ! A17 A(3,9,10) 112.5702 -DE/DX = 0.0 ! ! A18 A(3,9,11) 108.3315 -DE/DX = 0.0 ! ! A19 A(3,9,12) 108.8999 -DE/DX = 0.0 ! ! A20 A(10,9,11) 109.9958 -DE/DX = 0.0 ! ! A21 A(10,9,12) 108.6642 -DE/DX = 0.0 ! ! A22 A(11,9,12) 108.2866 -DE/DX = 0.0 ! ! A23 A(1,13,14) 86.804 -DE/DX = 0.0119 ! ! D1 D(3,1,2,15) 98.8662 -DE/DX = 0.0027 ! ! D2 D(5,1,2,15) -134.0134 -DE/DX = 0.0001 ! ! D3 D(13,1,2,15) -7.0995 -DE/DX = -0.0028 ! ! D4 D(2,1,3,4) 108.3913 -DE/DX = -0.0005 ! ! D5 D(2,1,3,9) -21.2556 -DE/DX = -0.0005 ! ! D6 D(5,1,3,4) -17.4661 -DE/DX = 0.0001 ! ! D7 D(5,1,3,9) -147.1129 -DE/DX = 0.0001 ! ! D8 D(13,1,3,4) -136.0335 -DE/DX = 0.0005 ! ! D9 D(13,1,3,9) 94.3196 -DE/DX = 0.0005 ! ! D10 D(2,1,5,6) 64.0465 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) -176.8759 -DE/DX = 0.0 ! ! D12 D(2,1,5,8) -55.2641 -DE/DX = 0.0 ! ! D13 D(3,1,5,6) -168.1405 -DE/DX = -0.0023 ! ! D14 D(3,1,5,7) -49.063 -DE/DX = -0.0023 ! ! D15 D(3,1,5,8) 72.5488 -DE/DX = -0.0023 ! ! D16 D(13,1,5,6) -61.1735 -DE/DX = 0.0023 ! ! D17 D(13,1,5,7) 57.904 -DE/DX = 0.0023 ! ! D18 D(13,1,5,8) 179.5159 -DE/DX = 0.0023 ! ! D19 D(2,1,13,14) 124.9084 -DE/DX = 0.001 ! ! D20 D(3,1,13,14) 7.0635 -DE/DX = 0.0002 ! ! D21 D(5,1,13,14) -110.3328 -DE/DX = 0.0003 ! ! D22 D(1,3,9,10) 61.8483 -DE/DX = 0.0 ! ! D23 D(1,3,9,11) -176.293 -DE/DX = 0.0 ! ! D24 D(1,3,9,12) -58.7238 -DE/DX = 0.0 ! ! D25 D(4,3,9,10) -69.1999 -DE/DX = 0.0 ! ! D26 D(4,3,9,11) 52.6588 -DE/DX = 0.0 ! ! D27 D(4,3,9,12) 170.228 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02069562 RMS(Int)= 0.00855367 Iteration 2 RMS(Cart)= 0.00022941 RMS(Int)= 0.00855038 Iteration 3 RMS(Cart)= 0.00000923 RMS(Int)= 0.00855038 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00855038 Iteration 1 RMS(Cart)= 0.00276439 RMS(Int)= 0.00114623 Iteration 2 RMS(Cart)= 0.00037063 RMS(Int)= 0.00121105 Iteration 3 RMS(Cart)= 0.00004977 RMS(Int)= 0.00122897 Iteration 4 RMS(Cart)= 0.00000668 RMS(Int)= 0.00123153 Iteration 5 RMS(Cart)= 0.00000090 RMS(Int)= 0.00123187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495774 0.056791 -0.049615 2 8 0 -0.340259 0.899674 1.067918 3 7 0 0.723563 -0.681606 -0.418259 4 1 0 0.679283 -1.666301 -0.214651 5 6 0 -1.689978 -0.842430 0.157366 6 1 0 -2.579365 -0.230283 0.205458 7 1 0 -1.780834 -1.528963 -0.673288 8 1 0 -1.589031 -1.389391 1.085213 9 6 0 1.990416 -0.094994 0.080126 10 1 0 2.035567 -0.061009 1.159994 11 1 0 2.811921 -0.682207 -0.305996 12 1 0 2.084161 0.912433 -0.302112 13 8 0 -0.523168 0.797743 -1.248963 14 1 0 0.236878 0.187358 -1.517181 15 1 0 -0.185375 1.802098 0.755338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408373 0.000000 3 N 1.472383 2.416792 0.000000 4 H 2.092139 3.044451 1.006500 0.000000 5 C 1.509160 2.384486 2.486441 2.535855 0.000000 6 H 2.118685 2.652213 3.391467 3.585726 1.080762 7 H 2.134237 3.317429 2.656136 2.506270 1.081466 8 H 2.138806 2.607595 2.847715 2.628988 1.081784 9 C 2.494195 2.719769 1.482369 2.067599 3.756318 10 H 2.807974 2.564360 2.144150 2.511199 3.936441 11 H 3.398925 3.785000 2.091373 2.350516 4.528517 12 H 2.729825 2.784773 2.098970 2.937890 4.187457 13 O 1.410033 2.326323 2.105441 2.930393 2.455479 14 H 1.645471 2.742848 1.483101 2.308323 2.752698 15 H 1.946893 0.967504 2.893489 3.703823 3.100795 6 7 8 9 10 6 H 0.000000 7 H 1.759664 0.000000 8 H 1.760189 1.774428 0.000000 9 C 4.573500 4.104416 3.936763 0.000000 10 H 4.715654 4.481154 3.861076 1.081346 0.000000 11 H 5.434315 4.684581 4.669470 1.081102 1.771367 12 H 4.828240 4.586543 4.551418 1.081574 1.757186 13 O 2.720316 2.706786 3.371646 2.980194 3.617686 14 H 3.327631 2.780122 3.548596 2.388725 3.234847 15 H 3.188123 3.960105 3.502096 2.964613 2.927029 11 12 13 14 15 11 H 0.000000 12 H 1.752862 0.000000 13 O 3.768588 2.776301 0.000000 14 H 2.975560 2.326926 1.011030 0.000000 15 H 4.035094 2.657160 2.267168 2.819579 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.467893 -0.050482 0.029637 2 8 0 -0.303669 -1.346920 -0.495522 3 7 0 0.728441 0.799872 -0.086966 4 1 0 0.639474 1.534824 -0.768855 5 6 0 -1.702128 0.583200 -0.564229 6 1 0 -2.566713 0.014606 -0.252396 7 1 0 -1.801929 1.598703 -0.205953 8 1 0 -1.644691 0.571733 -1.644426 9 6 0 2.006454 0.069178 -0.260705 10 1 0 2.028353 -0.518934 -1.167873 11 1 0 2.811944 0.790229 -0.267974 12 1 0 2.149826 -0.591411 0.583611 13 8 0 -0.437776 -0.062296 1.439299 14 1 0 0.302693 0.615991 1.321762 15 1 0 -0.105087 -1.952491 0.232430 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9742404 2.8789943 2.7855482 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 277.3587543659 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.01D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999123 0.041264 -0.007090 -0.000040 Ang= 4.80 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322856. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.180734125 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009505441 0.003057386 0.011675801 2 8 0.001362639 -0.000419948 0.001340039 3 7 0.026050857 -0.041959726 0.046079550 4 1 0.001031210 -0.000586831 -0.000518499 5 6 0.000867166 -0.001534964 -0.000086039 6 1 0.000300234 0.000170420 -0.000088427 7 1 -0.000223127 -0.000160730 -0.000087215 8 1 -0.000180065 -0.000139151 0.000037196 9 6 0.001533896 0.000092294 0.000773634 10 1 -0.000384423 -0.000174169 -0.000180660 11 1 -0.000147371 -0.000028323 0.000008790 12 1 -0.000381645 -0.000170858 -0.000083346 13 8 -0.008851038 0.011098326 -0.006417047 14 1 -0.011487201 0.030858981 -0.052160667 15 1 0.000014308 -0.000102706 -0.000293111 ------------------------------------------------------------------- Cartesian Forces: Max 0.052160667 RMS 0.014030627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057535285 RMS 0.008015538 Search for a local minimum. Step number 1 out of a maximum of 100 on scan point 10 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00236 0.00312 0.00436 0.00522 0.02226 Eigenvalues --- 0.03957 0.05863 0.05890 0.07200 0.07544 Eigenvalues --- 0.07807 0.09489 0.12976 0.13793 0.15264 Eigenvalues --- 0.16238 0.16455 0.16924 0.17421 0.19206 Eigenvalues --- 0.19670 0.21738 0.24468 0.27926 0.31723 Eigenvalues --- 0.34214 0.35100 0.35614 0.35736 0.35969 Eigenvalues --- 0.36313 0.36469 0.36795 0.39090 0.43825 Eigenvalues --- 0.48320 0.53381 0.549581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.24503793D-03 EMin= 2.35513550D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04123365 RMS(Int)= 0.00071062 Iteration 2 RMS(Cart)= 0.00103687 RMS(Int)= 0.00002769 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00002769 Iteration 1 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66144 0.00067 0.00000 -0.00570 -0.00570 2.65574 R2 2.78240 0.01101 0.00000 0.03693 0.03692 2.81932 R3 2.85190 0.00036 0.00000 -0.00171 -0.00171 2.85019 R4 2.66458 0.01793 0.00000 0.02543 0.02540 2.68998 R5 1.82832 0.00000 0.00000 0.00039 0.00039 1.82871 R6 1.90201 0.00042 0.00000 0.00141 0.00141 1.90342 R7 2.80127 0.00059 0.00000 0.00180 0.00180 2.80307 R8 2.80266 0.05754 0.00000 0.00000 0.00000 2.80265 R9 2.04234 -0.00015 0.00000 0.00021 0.00021 2.04256 R10 2.04367 0.00019 0.00000 0.00006 0.00006 2.04374 R11 2.04428 0.00009 0.00000 0.00021 0.00021 2.04449 R12 2.04345 -0.00020 0.00000 -0.00062 -0.00062 2.04283 R13 2.04299 -0.00010 0.00000 -0.00019 -0.00019 2.04280 R14 2.04388 -0.00016 0.00000 -0.00113 -0.00113 2.04275 R15 1.91057 0.00981 0.00000 0.03198 0.03199 1.94256 A1 1.99036 -0.00205 0.00000 -0.01179 -0.01173 1.97863 A2 1.91256 0.00270 0.00000 0.01306 0.01298 1.92554 A3 1.94183 -0.00089 0.00000 0.00734 0.00724 1.94908 A4 1.97233 -0.00318 0.00000 -0.00565 -0.00562 1.96671 A5 1.63750 0.00601 0.00000 -0.00717 -0.00719 1.63031 A6 1.99807 -0.00264 0.00000 0.00094 0.00085 1.99892 A7 1.89604 -0.00057 0.00000 -0.00239 -0.00239 1.89365 A8 1.98619 0.00118 0.00000 -0.00008 -0.00008 1.98611 A9 2.00987 -0.00049 0.00000 0.00064 0.00064 2.01051 A10 1.93557 -0.00073 0.00000 -0.00347 -0.00347 1.93210 A11 1.89631 -0.00060 0.00000 -0.00032 -0.00032 1.89599 A12 1.91706 0.00033 0.00000 0.00015 0.00015 1.91721 A13 1.92310 0.00036 0.00000 0.00182 0.00182 1.92492 A14 1.90139 0.00003 0.00000 -0.00189 -0.00189 1.89950 A15 1.90181 0.00007 0.00000 -0.00037 -0.00037 1.90144 A16 1.92373 -0.00021 0.00000 0.00055 0.00055 1.92428 A17 1.96478 -0.00051 0.00000 -0.00090 -0.00090 1.96388 A18 1.89060 0.00005 0.00000 -0.00145 -0.00145 1.88915 A19 1.90059 -0.00046 0.00000 -0.00163 -0.00163 1.89896 A20 1.91985 0.00026 0.00000 0.00148 0.00148 1.92133 A21 1.89656 0.00039 0.00000 0.00078 0.00078 1.89734 A22 1.89003 0.00028 0.00000 0.00180 0.00180 1.89183 A23 1.46439 0.01442 0.00000 -0.00040 -0.00046 1.46393 D1 1.71473 0.00311 0.00000 0.00015 0.00014 1.71488 D2 -2.33794 -0.00055 0.00000 -0.00591 -0.00598 -2.34392 D3 -0.11066 -0.00261 0.00000 0.01081 0.01090 -0.09976 D4 1.89409 -0.00067 0.00000 0.07323 0.07324 1.96733 D5 -0.36848 -0.00027 0.00000 0.07777 0.07778 -0.29070 D6 -0.30539 0.00007 0.00000 0.07001 0.07000 -0.23539 D7 -2.56796 0.00046 0.00000 0.07455 0.07454 -2.49342 D8 -2.37635 0.00090 0.00000 0.07442 0.07443 -2.30192 D9 1.64426 0.00129 0.00000 0.07896 0.07897 1.72324 D10 1.11792 0.00069 0.00000 0.00349 0.00351 1.12143 D11 -3.08697 0.00056 0.00000 0.00109 0.00111 -3.08587 D12 -0.96446 0.00075 0.00000 0.00306 0.00308 -0.96137 D13 -2.92475 -0.00235 0.00000 -0.00606 -0.00606 -2.93081 D14 -0.84645 -0.00247 0.00000 -0.00846 -0.00846 -0.85491 D15 1.27607 -0.00229 0.00000 -0.00649 -0.00649 1.26958 D16 -1.07754 0.00171 0.00000 -0.01775 -0.01778 -1.09532 D17 1.00075 0.00158 0.00000 -0.02016 -0.02018 0.98057 D18 3.12327 0.00177 0.00000 -0.01818 -0.01820 3.10507 D19 2.17614 0.00026 0.00000 -0.04080 -0.04082 2.13532 D20 0.12276 -0.00007 0.00000 -0.02639 -0.02638 0.09638 D21 -1.92695 0.00108 0.00000 -0.01630 -0.01631 -1.94326 D22 1.07937 0.00022 0.00000 -0.01050 -0.01050 1.06888 D23 -3.07696 0.00026 0.00000 -0.01022 -0.01022 -3.08718 D24 -1.02502 0.00036 0.00000 -0.00979 -0.00979 -1.03480 D25 -1.20771 -0.00033 0.00000 -0.00766 -0.00766 -1.21537 D26 0.91915 -0.00029 0.00000 -0.00738 -0.00738 0.91176 D27 2.97109 -0.00018 0.00000 -0.00695 -0.00695 2.96414 Item Value Threshold Converged? Maximum Force 0.013412 0.000450 NO RMS Force 0.002346 0.000300 NO Maximum Displacement 0.138974 0.001800 NO RMS Displacement 0.041235 0.001200 NO Predicted change in Energy=-6.464927D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.508649 0.072917 -0.059146 2 8 0 -0.329120 0.928115 1.041504 3 7 0 0.730665 -0.662370 -0.445515 4 1 0 0.679466 -1.655938 -0.288193 5 6 0 -1.680603 -0.846520 0.177487 6 1 0 -2.579999 -0.250365 0.240549 7 1 0 -1.777347 -1.538108 -0.648337 8 1 0 -1.551811 -1.387223 1.105685 9 6 0 1.991347 -0.108448 0.105927 10 1 0 2.010624 -0.119452 1.186717 11 1 0 2.815483 -0.687916 -0.285969 12 1 0 2.100771 0.912354 -0.232454 13 8 0 -0.563048 0.796522 -1.283775 14 1 0 0.230671 0.197921 -1.545285 15 1 0 -0.190444 1.827427 0.712152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405356 0.000000 3 N 1.491921 2.421573 0.000000 4 H 2.110218 3.076146 1.007248 0.000000 5 C 1.508256 2.392146 2.497250 2.538098 0.000000 6 H 2.117739 2.663983 3.406013 3.588776 1.080874 7 H 2.133575 3.321925 2.664240 2.485863 1.081499 8 H 2.139399 2.619138 2.853302 2.644561 1.081896 9 C 2.511996 2.708198 1.483320 2.066661 3.746076 10 H 2.817077 2.567662 2.144118 2.511600 3.895168 11 H 3.417626 3.776541 2.091070 2.345131 4.522691 12 H 2.746591 2.743645 2.098176 2.935871 4.190522 13 O 1.423474 2.340718 2.122437 2.923967 2.466536 14 H 1.664581 2.745547 1.483101 2.284402 2.777008 15 H 1.942797 0.967711 2.896157 3.727099 3.107480 6 7 8 9 10 6 H 0.000000 7 H 1.758593 0.000000 8 H 1.760135 1.774888 0.000000 9 C 4.575529 4.100719 3.897275 0.000000 10 H 4.688944 4.441704 3.782163 1.081018 0.000000 11 H 5.438740 4.684893 4.636700 1.081002 1.771935 12 H 4.846159 4.606248 4.518852 1.080977 1.756929 13 O 2.736352 2.707175 3.384658 3.045517 3.683223 14 H 3.360064 2.801865 3.566170 2.433176 3.276095 15 H 3.201500 3.961820 3.513141 2.979150 2.976618 11 12 13 14 15 11 H 0.000000 12 H 1.753437 0.000000 13 O 3.822780 2.866117 0.000000 14 H 3.008627 2.393995 1.027960 0.000000 15 H 4.044600 2.641838 2.277131 2.815786 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.477503 -0.058771 0.026941 2 8 0 -0.281040 -1.345811 -0.502170 3 7 0 0.741752 0.798808 -0.034708 4 1 0 0.658533 1.578709 -0.666673 5 6 0 -1.679288 0.592081 -0.610978 6 1 0 -2.560338 0.024398 -0.346826 7 1 0 -1.790299 1.601815 -0.239823 8 1 0 -1.575198 0.598214 -1.687837 9 6 0 2.014193 0.071731 -0.263816 10 1 0 2.023890 -0.459377 -1.205321 11 1 0 2.823346 0.787903 -0.233254 12 1 0 2.157995 -0.639786 0.537168 13 8 0 -0.499055 -0.073112 1.450179 14 1 0 0.277992 0.593660 1.359003 15 1 0 -0.111833 -1.956056 0.229564 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8957302 2.8550709 2.7729842 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.2231405583 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.04D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.006200 0.009926 0.000401 Ang= -1.34 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322797. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.181395737 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000565994 0.000467762 -0.000918882 2 8 0.000044670 0.000143869 0.000226776 3 7 0.020556878 -0.034823740 0.044565389 4 1 -0.000094948 0.000047375 -0.000305006 5 6 0.000094371 -0.000221855 0.000170366 6 1 0.000012930 0.000043698 0.000000326 7 1 -0.000001163 0.000024832 -0.000005003 8 1 -0.000013110 0.000003405 -0.000031600 9 6 0.000067155 -0.000017317 -0.000089938 10 1 -0.000069652 -0.000027000 -0.000019687 11 1 0.000101580 0.000020348 0.000058913 12 1 0.000065061 0.000047328 0.000017361 13 8 -0.001471174 0.001003700 0.000804021 14 1 -0.018787097 0.033274459 -0.044455103 15 1 0.000060493 0.000013137 -0.000017936 ------------------------------------------------------------------- Cartesian Forces: Max 0.044565389 RMS 0.012528428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051511680 RMS 0.006859059 Search for a local minimum. Step number 2 out of a maximum of 100 on scan point 10 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.62D-04 DEPred=-6.46D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 1.2243D+00 6.1249D-01 Trust test= 1.02D+00 RLast= 2.04D-01 DXMaxT set to 7.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00306 0.00431 0.00522 0.02243 Eigenvalues --- 0.03953 0.05858 0.05884 0.07154 0.07555 Eigenvalues --- 0.07820 0.09565 0.13014 0.13841 0.15272 Eigenvalues --- 0.16240 0.16459 0.16935 0.17391 0.19282 Eigenvalues --- 0.19666 0.21676 0.24468 0.27853 0.31864 Eigenvalues --- 0.34064 0.35433 0.35647 0.35855 0.36134 Eigenvalues --- 0.36340 0.36470 0.36696 0.38304 0.43433 Eigenvalues --- 0.48162 0.52315 0.549031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.43694302D-05 EMin= 2.36398109D-03 Quartic linear search produced a step of 0.10156. Iteration 1 RMS(Cart)= 0.01932862 RMS(Int)= 0.00016261 Iteration 2 RMS(Cart)= 0.00021446 RMS(Int)= 0.00000813 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000813 Iteration 1 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65574 0.00027 -0.00058 0.00103 0.00045 2.65619 R2 2.81932 0.00355 0.00375 0.00065 0.00439 2.82371 R3 2.85019 0.00004 -0.00017 0.00044 0.00027 2.85046 R4 2.68998 0.00704 0.00258 -0.00476 -0.00220 2.68777 R5 1.82871 0.00003 0.00004 0.00004 0.00008 1.82879 R6 1.90342 -0.00009 0.00014 -0.00080 -0.00065 1.90277 R7 2.80307 0.00014 0.00018 -0.00187 -0.00169 2.80138 R8 2.80265 0.05151 0.00000 0.00000 0.00000 2.80265 R9 2.04256 0.00001 0.00002 0.00007 0.00009 2.04265 R10 2.04374 -0.00001 0.00001 0.00012 0.00012 2.04386 R11 2.04449 -0.00003 0.00002 -0.00020 -0.00018 2.04431 R12 2.04283 -0.00002 -0.00006 0.00012 0.00006 2.04289 R13 2.04280 0.00005 -0.00002 0.00033 0.00031 2.04310 R14 2.04275 0.00005 -0.00011 0.00029 0.00017 2.04292 R15 1.94256 -0.00148 0.00325 0.00287 0.00613 1.94869 A1 1.97863 -0.00178 -0.00119 -0.00251 -0.00369 1.97493 A2 1.92554 0.00225 0.00132 -0.00163 -0.00033 1.92520 A3 1.94908 -0.00172 0.00074 -0.00019 0.00055 1.94962 A4 1.96671 -0.00287 -0.00057 0.00029 -0.00027 1.96644 A5 1.63031 0.00720 -0.00073 0.00329 0.00254 1.63285 A6 1.99892 -0.00287 0.00009 0.00138 0.00146 2.00038 A7 1.89365 -0.00001 -0.00024 -0.00032 -0.00056 1.89309 A8 1.98611 -0.00002 -0.00001 -0.00052 -0.00056 1.98556 A9 2.01051 0.00002 0.00006 0.00375 0.00380 2.01431 A10 1.93210 0.00005 -0.00035 0.00434 0.00398 1.93608 A11 1.89599 -0.00007 -0.00003 0.00002 -0.00002 1.89597 A12 1.91721 -0.00001 0.00002 0.00002 0.00003 1.91725 A13 1.92492 0.00004 0.00019 -0.00003 0.00015 1.92507 A14 1.89950 0.00002 -0.00019 -0.00044 -0.00063 1.89887 A15 1.90144 0.00002 -0.00004 0.00020 0.00017 1.90160 A16 1.92428 0.00000 0.00006 0.00023 0.00028 1.92457 A17 1.96388 -0.00017 -0.00009 -0.00016 -0.00026 1.96362 A18 1.88915 0.00017 -0.00015 0.00135 0.00120 1.89035 A19 1.89896 0.00011 -0.00017 0.00168 0.00152 1.90048 A20 1.92133 -0.00003 0.00015 -0.00095 -0.00080 1.92053 A21 1.89734 0.00000 0.00008 -0.00093 -0.00085 1.89649 A22 1.89183 -0.00007 0.00018 -0.00099 -0.00081 1.89102 A23 1.46393 0.01369 -0.00005 -0.00088 -0.00097 1.46296 D1 1.71488 0.00338 0.00001 -0.00470 -0.00470 1.71018 D2 -2.34392 -0.00004 -0.00061 -0.00766 -0.00827 -2.35219 D3 -0.09976 -0.00344 0.00111 -0.00727 -0.00615 -0.10591 D4 1.96733 -0.00054 0.00744 0.03371 0.04115 2.00847 D5 -0.29070 -0.00062 0.00790 0.02428 0.03219 -0.25851 D6 -0.23539 0.00028 0.00711 0.03779 0.04490 -0.19050 D7 -2.49342 0.00019 0.00757 0.02837 0.03594 -2.45748 D8 -2.30192 0.00070 0.00756 0.03448 0.04204 -2.25988 D9 1.72324 0.00061 0.00802 0.02506 0.03308 1.75632 D10 1.12143 0.00002 0.00036 -0.00289 -0.00253 1.11889 D11 -3.08587 0.00000 0.00011 -0.00340 -0.00329 -3.08915 D12 -0.96137 0.00002 0.00031 -0.00313 -0.00281 -0.96419 D13 -2.93081 -0.00280 -0.00062 -0.00736 -0.00797 -2.93878 D14 -0.85491 -0.00282 -0.00086 -0.00787 -0.00873 -0.86364 D15 1.26958 -0.00280 -0.00066 -0.00760 -0.00825 1.26133 D16 -1.09532 0.00278 -0.00181 -0.00236 -0.00418 -1.09950 D17 0.98057 0.00276 -0.00205 -0.00288 -0.00493 0.97564 D18 3.10507 0.00278 -0.00185 -0.00260 -0.00446 3.10061 D19 2.13532 0.00118 -0.00415 -0.00982 -0.01397 2.12135 D20 0.09638 0.00019 -0.00268 -0.00855 -0.01123 0.08515 D21 -1.94326 0.00042 -0.00166 -0.01108 -0.01274 -1.95600 D22 1.06888 0.00001 -0.00107 -0.00466 -0.00572 1.06316 D23 -3.08718 -0.00002 -0.00104 -0.00502 -0.00606 -3.09323 D24 -1.03480 0.00005 -0.00099 -0.00453 -0.00552 -1.04032 D25 -1.21537 -0.00004 -0.00078 -0.01143 -0.01222 -1.22759 D26 0.91176 -0.00007 -0.00075 -0.01180 -0.01256 0.89921 D27 2.96414 0.00000 -0.00071 -0.01130 -0.01202 2.95212 Item Value Threshold Converged? Maximum Force 0.001702 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.072154 0.001800 NO RMS Displacement 0.019323 0.001200 NO Predicted change in Energy=-1.730801D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.511677 0.078281 -0.067343 2 8 0 -0.327998 0.940779 1.027212 3 7 0 0.732982 -0.651722 -0.455519 4 1 0 0.675660 -1.648662 -0.326375 5 6 0 -1.674285 -0.848757 0.186033 6 1 0 -2.577188 -0.258788 0.257450 7 1 0 -1.776093 -1.543493 -0.636621 8 1 0 -1.530913 -1.385487 1.114289 9 6 0 1.990295 -0.114917 0.117714 10 1 0 1.997547 -0.143078 1.198371 11 1 0 2.815924 -0.693029 -0.273490 12 1 0 2.111058 0.910584 -0.202404 13 8 0 -0.580907 0.793493 -1.294797 14 1 0 0.225678 0.205687 -1.554192 15 1 0 -0.192077 1.838023 0.691019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405593 0.000000 3 N 1.494243 2.420791 0.000000 4 H 2.111682 3.089455 1.006903 0.000000 5 C 1.508396 2.392177 2.499069 2.534690 0.000000 6 H 2.117886 2.662771 3.408804 3.585194 1.080924 7 H 2.133770 3.322187 2.668990 2.473541 1.081564 8 H 2.139560 2.620325 2.850953 2.648347 1.081802 9 C 2.516234 2.704841 1.482428 2.068298 3.737959 10 H 2.819085 2.571421 2.143174 2.517741 3.873650 11 H 3.422037 3.774307 2.091288 2.344517 4.516347 12 H 2.754942 2.731640 2.098561 2.936916 4.192253 13 O 1.422309 2.340381 2.125873 2.912202 2.466844 14 H 1.664525 2.740541 1.483101 2.269058 2.783899 15 H 1.942665 0.967753 2.892942 3.734305 3.109782 6 7 8 9 10 6 H 0.000000 7 H 1.758289 0.000000 8 H 1.760203 1.775039 0.000000 9 C 4.571884 4.098235 3.873812 0.000000 10 H 4.671929 4.423654 3.741749 1.081048 0.000000 11 H 5.436553 4.684204 4.615238 1.081164 1.771598 12 H 4.853714 4.617464 4.502174 1.081069 1.756490 13 O 2.738960 2.706135 3.384400 3.071071 3.706950 14 H 3.369546 2.812233 3.569067 2.451924 3.292075 15 H 3.205208 3.963128 3.516057 2.984192 2.996102 11 12 13 14 15 11 H 0.000000 12 H 1.753129 0.000000 13 O 3.845942 2.907526 0.000000 14 H 3.026096 2.424638 1.031203 0.000000 15 H 4.047786 2.638708 2.277213 2.807136 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478836 -0.059429 0.027446 2 8 0 -0.274651 -1.338089 -0.519389 3 7 0 0.746907 0.794659 -0.001671 4 1 0 0.663056 1.604680 -0.593860 5 6 0 -1.665990 0.605037 -0.624020 6 1 0 -2.553159 0.033738 -0.389620 7 1 0 -1.784448 1.607600 -0.235927 8 1 0 -1.538668 0.631502 -1.697977 9 6 0 2.016798 0.076171 -0.263862 10 1 0 2.021157 -0.419348 -1.224647 11 1 0 2.827669 0.789352 -0.211168 12 1 0 2.165200 -0.665510 0.508534 13 8 0 -0.526739 -0.096561 1.448463 14 1 0 0.264577 0.561224 1.381244 15 1 0 -0.114446 -1.959322 0.205146 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8788615 2.8500534 2.7727451 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.0816662311 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.04D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.008935 0.004499 0.000587 Ang= -1.15 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322797. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.181417994 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188724 -0.000299175 -0.000180337 2 8 0.000009364 -0.000024815 0.000094316 3 7 0.019893284 -0.033195903 0.042969004 4 1 -0.000055021 -0.000049877 0.000113559 5 6 -0.000093908 0.000065531 0.000063691 6 1 0.000003055 0.000000902 0.000025216 7 1 0.000030583 0.000018146 0.000014787 8 1 0.000003863 0.000004131 -0.000003306 9 6 0.000251893 0.000050038 0.000062187 10 1 -0.000004101 -0.000001731 0.000014587 11 1 -0.000043749 -0.000026504 0.000023131 12 1 -0.000016046 -0.000077530 0.000047779 13 8 0.000043301 -0.000022296 0.000328248 14 1 -0.019830335 0.033543464 -0.043542306 15 1 -0.000003460 0.000015617 -0.000030554 ------------------------------------------------------------------- Cartesian Forces: Max 0.043542306 RMS 0.012255414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050748661 RMS 0.006751253 Search for a local minimum. Step number 3 out of a maximum of 100 on scan point 10 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.23D-05 DEPred=-1.73D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 1.2243D+00 3.0714D-01 Trust test= 1.29D+00 RLast= 1.02D-01 DXMaxT set to 7.28D-01 ITU= 1 1 0 Eigenvalues --- 0.00187 0.00275 0.00414 0.00522 0.02324 Eigenvalues --- 0.03943 0.05858 0.05879 0.07184 0.07549 Eigenvalues --- 0.07815 0.09631 0.13056 0.13850 0.15264 Eigenvalues --- 0.16330 0.16443 0.16946 0.17346 0.19288 Eigenvalues --- 0.19663 0.21539 0.24465 0.28502 0.31993 Eigenvalues --- 0.35116 0.35305 0.35715 0.35934 0.36261 Eigenvalues --- 0.36354 0.36442 0.37358 0.39008 0.43756 Eigenvalues --- 0.47984 0.51602 0.548901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.50996679D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11995 -0.11995 Iteration 1 RMS(Cart)= 0.00603405 RMS(Int)= 0.00001563 Iteration 2 RMS(Cart)= 0.00002527 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000306 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65619 0.00004 0.00005 0.00004 0.00009 2.65628 R2 2.82371 0.00269 0.00053 0.00039 0.00091 2.82462 R3 2.85046 0.00001 0.00003 0.00003 0.00006 2.85052 R4 2.68777 0.00707 -0.00026 -0.00071 -0.00098 2.68679 R5 1.82879 0.00002 0.00001 0.00006 0.00007 1.82886 R6 1.90277 0.00007 -0.00008 0.00033 0.00025 1.90302 R7 2.80138 0.00020 -0.00020 0.00043 0.00023 2.80161 R8 2.80265 0.05075 0.00000 0.00000 0.00000 2.80266 R9 2.04265 0.00000 0.00001 0.00000 0.00001 2.04266 R10 2.04386 -0.00003 0.00001 -0.00006 -0.00005 2.04381 R11 2.04431 0.00000 -0.00002 -0.00002 -0.00005 2.04426 R12 2.04289 0.00001 0.00001 0.00000 0.00001 2.04289 R13 2.04310 -0.00003 0.00004 -0.00012 -0.00008 2.04302 R14 2.04292 -0.00009 0.00002 -0.00032 -0.00030 2.04262 R15 1.94869 -0.00283 0.00074 0.00116 0.00190 1.95059 A1 1.97493 -0.00167 -0.00044 -0.00069 -0.00113 1.97380 A2 1.92520 0.00198 -0.00004 -0.00046 -0.00050 1.92470 A3 1.94962 -0.00156 0.00007 0.00010 0.00016 1.94979 A4 1.96644 -0.00249 -0.00003 0.00122 0.00119 1.96763 A5 1.63285 0.00664 0.00031 -0.00060 -0.00031 1.63255 A6 2.00038 -0.00271 0.00018 0.00045 0.00063 2.00101 A7 1.89309 -0.00004 -0.00007 -0.00043 -0.00050 1.89259 A8 1.98556 -0.00013 -0.00007 -0.00221 -0.00228 1.98327 A9 2.01431 0.00021 0.00046 0.00062 0.00108 2.01539 A10 1.93608 -0.00010 0.00048 -0.00180 -0.00132 1.93476 A11 1.89597 0.00001 0.00000 0.00008 0.00008 1.89605 A12 1.91725 -0.00003 0.00000 -0.00024 -0.00024 1.91701 A13 1.92507 -0.00001 0.00002 0.00029 0.00031 1.92538 A14 1.89887 0.00002 -0.00008 0.00011 0.00003 1.89890 A15 1.90160 -0.00001 0.00002 -0.00010 -0.00008 1.90152 A16 1.92457 0.00001 0.00003 -0.00013 -0.00009 1.92448 A17 1.96362 -0.00001 -0.00003 -0.00016 -0.00019 1.96344 A18 1.89035 -0.00004 0.00014 -0.00063 -0.00048 1.88986 A19 1.90048 0.00002 0.00018 0.00016 0.00035 1.90082 A20 1.92053 0.00001 -0.00010 0.00007 -0.00003 1.92051 A21 1.89649 -0.00001 -0.00010 0.00008 -0.00002 1.89647 A22 1.89102 0.00003 -0.00010 0.00050 0.00040 1.89142 A23 1.46296 0.01384 -0.00012 0.00143 0.00129 1.46426 D1 1.71018 0.00311 -0.00056 0.00097 0.00040 1.71058 D2 -2.35219 0.00008 -0.00099 0.00169 0.00069 -2.35150 D3 -0.10591 -0.00318 -0.00074 0.00200 0.00127 -0.10465 D4 2.00847 -0.00063 0.00494 0.00382 0.00876 2.01723 D5 -0.25851 -0.00056 0.00386 0.00805 0.01191 -0.24660 D6 -0.19050 0.00011 0.00539 0.00400 0.00939 -0.18111 D7 -2.45748 0.00018 0.00431 0.00823 0.01254 -2.44494 D8 -2.25988 0.00052 0.00504 0.00344 0.00848 -2.25140 D9 1.75632 0.00059 0.00397 0.00766 0.01163 1.76795 D10 1.11889 -0.00002 -0.00030 -0.00097 -0.00127 1.11762 D11 -3.08915 -0.00001 -0.00039 -0.00094 -0.00133 -3.09048 D12 -0.96419 -0.00002 -0.00034 -0.00106 -0.00140 -0.96559 D13 -2.93878 -0.00261 -0.00096 -0.00131 -0.00226 -2.94104 D14 -0.86364 -0.00259 -0.00105 -0.00127 -0.00232 -0.86596 D15 1.26133 -0.00260 -0.00099 -0.00140 -0.00239 1.25894 D16 -1.09950 0.00261 -0.00050 -0.00108 -0.00158 -1.10108 D17 0.97564 0.00262 -0.00059 -0.00104 -0.00164 0.97400 D18 3.10061 0.00261 -0.00053 -0.00117 -0.00171 3.09890 D19 2.12135 0.00112 -0.00168 -0.00043 -0.00210 2.11925 D20 0.08515 0.00022 -0.00135 0.00060 -0.00075 0.08441 D21 -1.95600 0.00025 -0.00153 -0.00060 -0.00213 -1.95813 D22 1.06316 -0.00004 -0.00069 -0.00329 -0.00397 1.05918 D23 -3.09323 -0.00007 -0.00073 -0.00374 -0.00447 -3.09770 D24 -1.04032 -0.00004 -0.00066 -0.00340 -0.00407 -1.04439 D25 -1.22759 0.00005 -0.00147 0.00107 -0.00040 -1.22799 D26 0.89921 0.00002 -0.00151 0.00061 -0.00089 0.89831 D27 2.95212 0.00005 -0.00144 0.00095 -0.00049 2.95163 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.018295 0.001800 NO RMS Displacement 0.006031 0.001200 NO Predicted change in Energy=-2.742722D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512251 0.079583 -0.069960 2 8 0 -0.327086 0.943875 1.022991 3 7 0 0.734104 -0.647465 -0.460095 4 1 0 0.675124 -1.645090 -0.336056 5 6 0 -1.672284 -0.849260 0.188753 6 1 0 -2.575917 -0.260818 0.263556 7 1 0 -1.776150 -1.544490 -0.633191 8 1 0 -1.524425 -1.385438 1.116596 9 6 0 1.990389 -0.116713 0.121279 10 1 0 1.992797 -0.150563 1.201800 11 1 0 2.815836 -0.695432 -0.269292 12 1 0 2.115381 0.909965 -0.192841 13 8 0 -0.585916 0.792576 -1.297844 14 1 0 0.223123 0.207238 -1.559172 15 1 0 -0.194721 1.840947 0.684823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405642 0.000000 3 N 1.494725 2.420337 0.000000 4 H 2.110726 3.090983 1.007036 0.000000 5 C 1.508429 2.391829 2.500486 2.533594 0.000000 6 H 2.117976 2.661817 3.410191 3.583994 1.080931 7 H 2.133608 3.321850 2.671327 2.471266 1.081539 8 H 2.139789 2.620703 2.851581 2.648705 1.081777 9 C 2.517600 2.703446 1.482547 2.067610 3.735820 10 H 2.818795 2.571308 2.143155 2.516918 3.866169 11 H 3.422944 3.772967 2.091008 2.342852 4.514055 12 H 2.758457 2.728560 2.098795 2.936521 4.193673 13 O 1.421790 2.340120 2.125558 2.908174 2.466940 14 H 1.665780 2.740973 1.483101 2.265268 2.786395 15 H 1.942402 0.967789 2.892360 3.735141 3.109098 6 7 8 9 10 6 H 0.000000 7 H 1.758294 0.000000 8 H 1.760138 1.774942 0.000000 9 C 4.570794 4.098120 3.867070 0.000000 10 H 4.665362 4.417599 3.728676 1.081053 0.000000 11 H 5.435422 4.683978 4.608108 1.081122 1.771549 12 H 4.856677 4.621934 4.497965 1.080909 1.756351 13 O 2.740021 2.705605 3.384386 3.078647 3.713151 14 H 3.372838 2.814797 3.570753 2.460100 3.298899 15 H 3.203900 3.962229 3.516262 2.987427 3.003101 11 12 13 14 15 11 H 0.000000 12 H 1.753221 0.000000 13 O 3.852792 2.920928 0.000000 14 H 3.033277 2.437484 1.032210 0.000000 15 H 4.050557 2.640757 2.276639 2.806976 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479184 -0.059197 0.027788 2 8 0 -0.272602 -1.337506 -0.519097 3 7 0 0.748620 0.793001 0.006333 4 1 0 0.664622 1.607331 -0.580124 5 6 0 -1.662189 0.606073 -0.630446 6 1 0 -2.550796 0.034212 -0.402930 7 1 0 -1.783305 1.607879 -0.241292 8 1 0 -1.527988 0.634628 -1.703487 9 6 0 2.017713 0.076115 -0.264633 10 1 0 2.019076 -0.412387 -1.229019 11 1 0 2.828460 0.789185 -0.209457 12 1 0 2.168466 -0.671085 0.501741 13 8 0 -0.534725 -0.097320 1.447981 14 1 0 0.259430 0.559208 1.386776 15 1 0 -0.117725 -1.959319 0.206145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8752544 2.8487546 2.7724733 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.0492792262 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.04D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000595 0.001311 0.000201 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=4322797. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.181420377 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142636 -0.000152701 -0.000201112 2 8 -0.000013572 0.000057610 0.000073344 3 7 0.019876905 -0.033532609 0.043098789 4 1 -0.000001634 -0.000046535 0.000017083 5 6 -0.000048352 0.000015690 -0.000035719 6 1 0.000017601 0.000005829 0.000008283 7 1 -0.000008385 -0.000018070 -0.000002086 8 1 0.000031379 0.000018861 0.000015845 9 6 0.000129078 0.000047109 -0.000007812 10 1 0.000005800 0.000008658 0.000007940 11 1 0.000008577 -0.000007176 0.000007675 12 1 0.000000129 -0.000019775 0.000027995 13 8 0.000077004 -0.000124490 -0.000150941 14 1 -0.020236650 0.033731956 -0.042861076 15 1 0.000019483 0.000015641 0.000001789 ------------------------------------------------------------------- Cartesian Forces: Max 0.043098789 RMS 0.012258003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050559583 RMS 0.006724750 Search for a local minimum. Step number 4 out of a maximum of 100 on scan point 10 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.38D-06 DEPred=-2.74D-06 R= 8.69D-01 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 1.2243D+00 8.4101D-02 Trust test= 8.69D-01 RLast= 2.80D-02 DXMaxT set to 7.28D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00142 0.00263 0.00406 0.00523 0.02434 Eigenvalues --- 0.04649 0.05855 0.05865 0.07197 0.07556 Eigenvalues --- 0.07793 0.09369 0.13089 0.13916 0.15346 Eigenvalues --- 0.16361 0.16532 0.16829 0.17420 0.19269 Eigenvalues --- 0.19680 0.21920 0.24939 0.29442 0.31934 Eigenvalues --- 0.33522 0.35026 0.35605 0.35789 0.35990 Eigenvalues --- 0.36325 0.36402 0.37191 0.38939 0.43284 Eigenvalues --- 0.48393 0.54629 0.583191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-9.33737036D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83421 0.24027 -0.07447 Iteration 1 RMS(Cart)= 0.00253400 RMS(Int)= 0.00000433 Iteration 2 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000304 Iteration 1 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65628 0.00010 0.00002 0.00041 0.00043 2.65671 R2 2.82462 0.00283 0.00018 -0.00030 -0.00013 2.82450 R3 2.85052 -0.00001 0.00001 -0.00002 -0.00001 2.85050 R4 2.68679 0.00717 0.00000 -0.00027 -0.00028 2.68651 R5 1.82886 0.00002 -0.00001 0.00004 0.00004 1.82889 R6 1.90302 0.00005 -0.00009 0.00013 0.00004 1.90306 R7 2.80161 0.00015 -0.00016 0.00042 0.00026 2.80186 R8 2.80266 0.05056 0.00000 0.00000 0.00000 2.80265 R9 2.04266 -0.00001 0.00000 -0.00004 -0.00003 2.04263 R10 2.04381 0.00001 0.00002 0.00003 0.00005 2.04386 R11 2.04426 0.00001 -0.00001 0.00000 -0.00001 2.04426 R12 2.04289 0.00001 0.00000 0.00003 0.00003 2.04293 R13 2.04302 0.00001 0.00004 -0.00002 0.00002 2.04305 R14 2.04262 -0.00003 0.00006 -0.00014 -0.00008 2.04254 R15 1.95059 -0.00345 0.00014 -0.00029 -0.00014 1.95045 A1 1.97380 -0.00154 -0.00009 -0.00033 -0.00042 1.97338 A2 1.92470 0.00209 0.00006 -0.00050 -0.00045 1.92426 A3 1.94979 -0.00165 0.00001 -0.00004 -0.00002 1.94977 A4 1.96763 -0.00278 -0.00022 0.00063 0.00042 1.96805 A5 1.63255 0.00684 0.00024 0.00027 0.00050 1.63305 A6 2.00101 -0.00276 0.00000 0.00010 0.00010 2.00112 A7 1.89259 0.00002 0.00004 -0.00016 -0.00012 1.89247 A8 1.98327 -0.00003 0.00034 -0.00066 -0.00032 1.98295 A9 2.01539 0.00008 0.00010 0.00070 0.00081 2.01620 A10 1.93476 -0.00003 0.00052 -0.00047 0.00004 1.93481 A11 1.89605 -0.00001 -0.00001 -0.00014 -0.00015 1.89590 A12 1.91701 0.00004 0.00004 0.00020 0.00025 1.91725 A13 1.92538 -0.00006 -0.00004 -0.00035 -0.00039 1.92498 A14 1.89890 0.00000 -0.00005 0.00016 0.00010 1.89900 A15 1.90152 0.00002 0.00003 0.00003 0.00006 1.90158 A16 1.92448 0.00001 0.00004 0.00010 0.00014 1.92461 A17 1.96344 0.00000 0.00001 0.00003 0.00004 1.96348 A18 1.88986 0.00001 0.00017 -0.00021 -0.00004 1.88983 A19 1.90082 0.00002 0.00006 0.00024 0.00029 1.90111 A20 1.92051 -0.00001 -0.00005 -0.00004 -0.00009 1.92041 A21 1.89647 -0.00002 -0.00006 -0.00016 -0.00022 1.89625 A22 1.89142 0.00000 -0.00013 0.00015 0.00002 1.89145 A23 1.46426 0.01322 -0.00029 -0.00003 -0.00033 1.46392 D1 1.71058 0.00326 -0.00042 -0.00089 -0.00131 1.70927 D2 -2.35150 0.00001 -0.00073 -0.00071 -0.00144 -2.35294 D3 -0.10465 -0.00329 -0.00067 -0.00101 -0.00168 -0.10632 D4 2.01723 -0.00063 0.00161 0.00313 0.00474 2.02197 D5 -0.24660 -0.00064 0.00042 0.00379 0.00421 -0.24239 D6 -0.18111 0.00010 0.00179 0.00356 0.00535 -0.17576 D7 -2.44494 0.00009 0.00060 0.00422 0.00482 -2.44012 D8 -2.25140 0.00053 0.00173 0.00313 0.00485 -2.24655 D9 1.76795 0.00053 0.00054 0.00379 0.00433 1.77227 D10 1.11762 -0.00006 0.00002 -0.00039 -0.00037 1.11725 D11 -3.09048 -0.00004 -0.00002 -0.00016 -0.00019 -3.09067 D12 -0.96559 -0.00004 0.00002 -0.00013 -0.00011 -0.96570 D13 -2.94104 -0.00262 -0.00022 -0.00074 -0.00096 -2.94200 D14 -0.86596 -0.00260 -0.00027 -0.00052 -0.00078 -0.86674 D15 1.25894 -0.00260 -0.00022 -0.00049 -0.00070 1.25824 D16 -1.10108 0.00264 -0.00005 0.00001 -0.00004 -1.10112 D17 0.97400 0.00266 -0.00010 0.00024 0.00014 0.97414 D18 3.09890 0.00266 -0.00005 0.00027 0.00022 3.09911 D19 2.11925 0.00099 -0.00069 -0.00233 -0.00303 2.11623 D20 0.08441 -0.00012 -0.00071 -0.00208 -0.00279 0.08162 D21 -1.95813 0.00016 -0.00060 -0.00298 -0.00357 -1.96170 D22 1.05918 0.00000 0.00023 -0.00075 -0.00051 1.05867 D23 -3.09770 0.00000 0.00029 -0.00092 -0.00063 -3.09833 D24 -1.04439 0.00001 0.00026 -0.00073 -0.00046 -1.04485 D25 -1.22799 0.00000 -0.00084 0.00001 -0.00083 -1.22882 D26 0.89831 -0.00001 -0.00079 -0.00016 -0.00095 0.89736 D27 2.95163 0.00001 -0.00081 0.00003 -0.00078 2.95085 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.008437 0.001800 NO RMS Displacement 0.002534 0.001200 NO Predicted change in Energy=-4.851510D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512650 0.079884 -0.071299 2 8 0 -0.327320 0.945290 1.021035 3 7 0 0.734288 -0.646013 -0.461459 4 1 0 0.674707 -1.644004 -0.340521 5 6 0 -1.671607 -0.849638 0.189744 6 1 0 -2.575471 -0.261693 0.265394 7 1 0 -1.776229 -1.545782 -0.631366 8 1 0 -1.521770 -1.384646 1.117942 9 6 0 1.990389 -0.117545 0.122732 10 1 0 1.991497 -0.153892 1.203190 11 1 0 2.815835 -0.696100 -0.268115 12 1 0 2.116798 0.909758 -0.188628 13 8 0 -0.588451 0.791890 -1.299452 14 1 0 0.222854 0.209386 -1.559784 15 1 0 -0.194867 1.842018 0.681934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405869 0.000000 3 N 1.494659 2.420133 0.000000 4 H 2.110472 3.092304 1.007057 0.000000 5 C 1.508422 2.391635 2.500772 2.533257 0.000000 6 H 2.117845 2.661200 3.410355 3.583514 1.080913 7 H 2.133799 3.321928 2.672293 2.470086 1.081565 8 H 2.139501 2.620058 2.851295 2.649319 1.081774 9 C 2.518299 2.703394 1.482682 2.067777 3.735059 10 H 2.819525 2.572604 2.143318 2.517422 3.863866 11 H 3.423405 3.772995 2.091107 2.342690 4.513352 12 H 2.759792 2.727317 2.099093 2.936733 4.194121 13 O 1.421639 2.340167 2.125897 2.906665 2.466890 14 H 1.665329 2.739502 1.483101 2.264029 2.787716 15 H 1.942540 0.967809 2.891535 3.735495 3.109345 6 7 8 9 10 6 H 0.000000 7 H 1.758366 0.000000 8 H 1.760155 1.775047 0.000000 9 C 4.570362 4.098284 3.864097 0.000000 10 H 4.663504 4.415734 3.723582 1.081070 0.000000 11 H 5.435027 4.684118 4.605439 1.081133 1.771513 12 H 4.857553 4.623997 4.495618 1.080868 1.756191 13 O 2.739895 2.705894 3.384107 3.082223 3.716699 14 H 3.373990 2.817605 3.571394 2.462097 3.300620 15 H 3.204119 3.962657 3.515982 2.987965 3.005919 11 12 13 14 15 11 H 0.000000 12 H 1.753211 0.000000 13 O 3.855767 2.926807 0.000000 14 H 3.035106 2.440823 1.032134 0.000000 15 H 4.050798 2.640224 2.276745 2.804510 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479275 -0.058959 0.027881 2 8 0 -0.272034 -1.336532 -0.521050 3 7 0 0.749227 0.792207 0.010495 4 1 0 0.665292 1.609861 -0.571365 5 6 0 -1.660481 0.607632 -0.632230 6 1 0 -2.549613 0.035278 -0.408112 7 1 0 -1.782703 1.608816 -0.241749 8 1 0 -1.523154 0.637822 -1.704827 9 6 0 2.018308 0.076586 -0.264582 10 1 0 2.019276 -0.407203 -1.231360 11 1 0 2.829056 0.789431 -0.206380 12 1 0 2.169637 -0.674459 0.497852 13 8 0 -0.538460 -0.099834 1.447700 14 1 0 0.258145 0.553872 1.389488 15 1 0 -0.117881 -1.959499 0.203382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8735982 2.8478533 2.7721763 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.0309534589 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.04D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001032 0.000594 0.000100 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=4322797. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.181420899 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010149 -0.000086202 0.000053798 2 8 0.000009661 -0.000002759 -0.000011085 3 7 0.020014401 -0.033456995 0.043025565 4 1 0.000006539 -0.000014708 0.000004114 5 6 -0.000009406 0.000018288 -0.000019955 6 1 0.000001113 -0.000005339 0.000006882 7 1 0.000000405 -0.000000735 0.000010348 8 1 -0.000000344 -0.000003528 0.000010297 9 6 0.000037496 0.000010316 0.000020513 10 1 -0.000003294 -0.000001441 0.000004582 11 1 -0.000007717 -0.000005485 0.000000340 12 1 -0.000010193 -0.000009658 0.000002518 13 8 0.000189620 -0.000073337 -0.000105348 14 1 -0.020234785 0.033627177 -0.043007244 15 1 -0.000003645 0.000004405 0.000004673 ------------------------------------------------------------------- Cartesian Forces: Max 0.043025565 RMS 0.012257487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050573331 RMS 0.006726282 Search for a local minimum. Step number 5 out of a maximum of 100 on scan point 10 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.21D-07 DEPred=-4.85D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.34D-02 DXMaxT set to 7.28D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00118 0.00281 0.00407 0.00521 0.02418 Eigenvalues --- 0.04983 0.05852 0.05866 0.07229 0.07546 Eigenvalues --- 0.07770 0.09307 0.13196 0.13861 0.15373 Eigenvalues --- 0.16410 0.16536 0.16997 0.17390 0.19600 Eigenvalues --- 0.19654 0.21928 0.25144 0.29504 0.31964 Eigenvalues --- 0.32214 0.35307 0.35558 0.35816 0.36009 Eigenvalues --- 0.36396 0.36441 0.37228 0.41066 0.43934 Eigenvalues --- 0.48257 0.52776 0.550291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.30890535D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15531 -0.09527 -0.08275 0.02271 Iteration 1 RMS(Cart)= 0.00116603 RMS(Int)= 0.00000222 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000214 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65671 0.00000 0.00006 0.00004 0.00010 2.65681 R2 2.82450 0.00280 -0.00006 -0.00012 -0.00019 2.82431 R3 2.85050 0.00000 0.00000 0.00003 0.00002 2.85053 R4 2.68651 0.00722 -0.00005 0.00013 0.00007 2.68658 R5 1.82889 0.00000 0.00001 0.00000 0.00001 1.82890 R6 1.90306 0.00001 0.00004 0.00000 0.00003 1.90309 R7 2.80186 0.00002 0.00009 0.00002 0.00011 2.80198 R8 2.80265 0.05057 0.00000 0.00000 0.00000 2.80266 R9 2.04263 0.00000 -0.00001 0.00000 -0.00001 2.04262 R10 2.04386 -0.00001 0.00000 -0.00002 -0.00001 2.04385 R11 2.04426 0.00001 0.00000 0.00003 0.00003 2.04428 R12 2.04293 0.00000 0.00000 -0.00001 0.00000 2.04292 R13 2.04305 0.00000 -0.00001 0.00000 -0.00001 2.04304 R14 2.04254 -0.00001 -0.00003 -0.00002 -0.00005 2.04249 R15 1.95045 -0.00331 -0.00005 -0.00037 -0.00042 1.95003 A1 1.97338 -0.00157 -0.00005 -0.00018 -0.00023 1.97316 A2 1.92426 0.00207 -0.00009 0.00000 -0.00009 1.92417 A3 1.94977 -0.00161 -0.00001 -0.00006 -0.00006 1.94971 A4 1.96805 -0.00270 0.00014 0.00016 0.00031 1.96835 A5 1.63305 0.00673 0.00000 0.00003 0.00003 1.63307 A6 2.00112 -0.00273 0.00002 0.00003 0.00006 2.00117 A7 1.89247 0.00001 -0.00004 0.00004 0.00000 1.89247 A8 1.98295 0.00001 -0.00017 0.00006 -0.00011 1.98284 A9 2.01620 -0.00001 0.00010 0.00006 0.00016 2.01636 A10 1.93481 -0.00001 -0.00016 0.00004 -0.00012 1.93468 A11 1.89590 0.00001 -0.00002 0.00007 0.00005 1.89595 A12 1.91725 0.00001 0.00002 0.00007 0.00009 1.91735 A13 1.92498 0.00000 -0.00005 -0.00005 -0.00010 1.92489 A14 1.89900 0.00000 0.00003 -0.00001 0.00003 1.89903 A15 1.90158 -0.00001 0.00000 -0.00005 -0.00005 1.90153 A16 1.92461 0.00000 0.00001 -0.00003 -0.00002 1.92460 A17 1.96348 0.00000 0.00000 -0.00007 -0.00007 1.96342 A18 1.88983 -0.00001 -0.00006 -0.00003 -0.00009 1.88974 A19 1.90111 -0.00001 0.00003 -0.00004 -0.00001 1.90110 A20 1.92041 0.00000 0.00000 0.00005 0.00005 1.92046 A21 1.89625 0.00000 -0.00002 0.00002 0.00001 1.89625 A22 1.89145 0.00001 0.00005 0.00007 0.00012 1.89156 A23 1.46392 0.01339 0.00005 -0.00013 -0.00010 1.46382 D1 1.70927 0.00320 -0.00007 0.00102 0.00094 1.71021 D2 -2.35294 0.00003 0.00001 0.00110 0.00110 -2.35184 D3 -0.10632 -0.00322 -0.00004 0.00110 0.00106 -0.10527 D4 2.02197 -0.00062 0.00033 0.00170 0.00203 2.02400 D5 -0.24239 -0.00060 0.00064 0.00153 0.00217 -0.24022 D6 -0.17576 0.00009 0.00037 0.00171 0.00208 -0.17368 D7 -2.44012 0.00011 0.00069 0.00154 0.00222 -2.43790 D8 -2.24655 0.00053 0.00031 0.00160 0.00191 -2.24464 D9 1.77227 0.00054 0.00062 0.00143 0.00205 1.77433 D10 1.11725 -0.00004 -0.00008 -0.00003 -0.00011 1.11715 D11 -3.09067 -0.00003 -0.00003 0.00004 0.00001 -3.09066 D12 -0.96570 -0.00003 -0.00004 0.00002 -0.00002 -0.96571 D13 -2.94200 -0.00258 -0.00010 -0.00014 -0.00024 -2.94224 D14 -0.86674 -0.00257 -0.00006 -0.00006 -0.00012 -0.86686 D15 1.25824 -0.00257 -0.00007 -0.00009 -0.00015 1.25809 D16 -1.10112 0.00260 -0.00001 0.00002 0.00001 -1.10111 D17 0.97414 0.00261 0.00003 0.00009 0.00012 0.97426 D18 3.09911 0.00261 0.00003 0.00007 0.00010 3.09921 D19 2.11623 0.00103 -0.00028 -0.00037 -0.00065 2.11557 D20 0.08162 0.00000 -0.00022 -0.00017 -0.00040 0.08122 D21 -1.96170 0.00023 -0.00039 -0.00039 -0.00078 -1.96248 D22 1.05867 0.00000 -0.00019 -0.00025 -0.00044 1.05823 D23 -3.09833 0.00000 -0.00023 -0.00025 -0.00048 -3.09881 D24 -1.04485 0.00000 -0.00019 -0.00021 -0.00040 -1.04525 D25 -1.22882 0.00000 0.00012 -0.00042 -0.00030 -1.22912 D26 0.89736 0.00000 0.00008 -0.00043 -0.00034 0.89702 D27 2.95085 0.00000 0.00012 -0.00038 -0.00026 2.95059 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003985 0.001800 NO RMS Displacement 0.001166 0.001200 YES Predicted change in Energy=-1.362798D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512587 0.079999 -0.071816 2 8 0 -0.326917 0.945831 1.020189 3 7 0 0.734471 -0.645345 -0.462238 4 1 0 0.674701 -1.643503 -0.342630 5 6 0 -1.671212 -0.849676 0.190227 6 1 0 -2.575164 -0.261928 0.266280 7 1 0 -1.776221 -1.546192 -0.630507 8 1 0 -1.520640 -1.384273 1.118559 9 6 0 1.990411 -0.117940 0.123411 10 1 0 1.990710 -0.155509 1.203826 11 1 0 2.815851 -0.696432 -0.267536 12 1 0 2.117355 0.909647 -0.186693 13 8 0 -0.589233 0.791692 -1.300141 14 1 0 0.222332 0.209892 -1.560360 15 1 0 -0.195854 1.842650 0.680776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405921 0.000000 3 N 1.494559 2.419911 0.000000 4 H 2.110320 3.092760 1.007074 0.000000 5 C 1.508434 2.391612 2.500954 2.533260 0.000000 6 H 2.117887 2.661142 3.410489 3.583454 1.080908 7 H 2.133870 3.321966 2.672717 2.469688 1.081557 8 H 2.139451 2.619930 2.851396 2.649867 1.081788 9 C 2.518391 2.702929 1.482742 2.067759 3.734619 10 H 2.819437 2.572560 2.143325 2.517445 3.862502 11 H 3.423398 3.772565 2.091090 2.342457 4.512955 12 H 2.760093 2.726231 2.099117 2.936689 4.194106 13 O 1.421676 2.340192 2.125876 2.905947 2.466975 14 H 1.665155 2.739071 1.483101 2.263311 2.787964 15 H 1.942589 0.967814 2.891730 3.736106 3.109009 6 7 8 9 10 6 H 0.000000 7 H 1.758372 0.000000 8 H 1.760130 1.775041 0.000000 9 C 4.570079 4.098269 3.862822 0.000000 10 H 4.662352 4.414583 3.721116 1.081069 0.000000 11 H 5.434777 4.684118 4.604295 1.081130 1.771542 12 H 4.857727 4.624722 4.494525 1.080840 1.756172 13 O 2.740021 2.706114 3.384147 3.083584 3.717949 14 H 3.374198 2.818274 3.571542 2.463465 3.301728 15 H 3.203463 3.962483 3.515642 2.989034 3.007870 11 12 13 14 15 11 H 0.000000 12 H 1.753260 0.000000 13 O 3.856861 2.929044 0.000000 14 H 3.036307 2.442894 1.031912 0.000000 15 H 4.051740 2.640820 2.276684 2.804187 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479245 -0.058838 0.027881 2 8 0 -0.271465 -1.336306 -0.521225 3 7 0 0.749438 0.791924 0.012038 4 1 0 0.665603 1.610701 -0.568283 5 6 0 -1.659797 0.607859 -0.633318 6 1 0 -2.549147 0.035393 -0.410383 7 1 0 -1.782543 1.608958 -0.242804 8 1 0 -1.521245 0.638269 -1.705766 9 6 0 2.018423 0.076644 -0.264682 10 1 0 2.018963 -0.405497 -1.232282 11 1 0 2.829172 0.789410 -0.205578 12 1 0 2.169922 -0.675696 0.496401 13 8 0 -0.539916 -0.100213 1.447660 14 1 0 0.257020 0.552825 1.390423 15 1 0 -0.119051 -1.959670 0.203240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8728564 2.8477022 2.7722502 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.0278957230 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.04D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000194 0.000251 0.000022 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4322797. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.181421048 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037963 -0.000009493 0.000078197 2 8 -0.000003117 -0.000005573 -0.000013071 3 7 0.020093958 -0.033520509 0.043049300 4 1 -0.000001721 -0.000002581 0.000004135 5 6 0.000009313 0.000004494 -0.000006118 6 1 0.000001480 -0.000000183 0.000001020 7 1 -0.000000754 -0.000002697 0.000001800 8 1 -0.000002487 -0.000003056 0.000001456 9 6 -0.000006278 -0.000001769 -0.000006909 10 1 0.000004785 0.000000407 0.000001726 11 1 -0.000002473 0.000000039 0.000001539 12 1 0.000000797 -0.000004001 0.000003128 13 8 0.000060794 -0.000029685 -0.000040321 14 1 -0.020120070 0.033578001 -0.043074797 15 1 0.000003736 -0.000003395 -0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.043074797 RMS 0.012264117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050599468 RMS 0.006729808 Search for a local minimum. Step number 6 out of a maximum of 100 on scan point 10 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.49D-07 DEPred=-1.36D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 5.64D-03 DXMaxT set to 7.28D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00114 0.00288 0.00403 0.00520 0.02401 Eigenvalues --- 0.05055 0.05846 0.05866 0.07125 0.07552 Eigenvalues --- 0.07751 0.10166 0.13167 0.14173 0.15476 Eigenvalues --- 0.16340 0.16540 0.16987 0.17455 0.19417 Eigenvalues --- 0.19766 0.22229 0.24994 0.29115 0.30109 Eigenvalues --- 0.32839 0.34932 0.35554 0.35828 0.35916 Eigenvalues --- 0.36394 0.36450 0.36956 0.38202 0.43030 Eigenvalues --- 0.48401 0.52952 0.554171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.31050656D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00363 0.04575 -0.02887 -0.03365 0.01314 Iteration 1 RMS(Cart)= 0.00021518 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000217 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65681 -0.00002 0.00002 -0.00008 -0.00006 2.65675 R2 2.82431 0.00283 -0.00005 0.00008 0.00003 2.82434 R3 2.85053 -0.00001 0.00000 -0.00004 -0.00004 2.85049 R4 2.68658 0.00721 -0.00001 0.00011 0.00010 2.68668 R5 1.82890 0.00000 0.00000 0.00000 0.00000 1.82890 R6 1.90309 0.00000 0.00002 0.00000 0.00002 1.90311 R7 2.80198 0.00000 0.00004 -0.00002 0.00002 2.80200 R8 2.80266 0.05060 0.00000 0.00000 0.00000 2.80266 R9 2.04262 0.00000 0.00000 -0.00001 -0.00001 2.04261 R10 2.04385 0.00000 0.00000 0.00000 0.00000 2.04384 R11 2.04428 0.00000 0.00000 0.00001 0.00001 2.04429 R12 2.04292 0.00000 0.00000 0.00001 0.00001 2.04294 R13 2.04304 0.00000 0.00000 0.00000 -0.00001 2.04303 R14 2.04249 0.00000 -0.00001 -0.00001 -0.00002 2.04247 R15 1.95003 -0.00315 -0.00005 -0.00011 -0.00016 1.94987 A1 1.97316 -0.00154 0.00000 0.00005 0.00006 1.97322 A2 1.92417 0.00208 -0.00003 0.00000 -0.00003 1.92414 A3 1.94971 -0.00161 -0.00001 -0.00001 -0.00001 1.94969 A4 1.96835 -0.00274 0.00005 -0.00002 0.00003 1.96839 A5 1.63307 0.00674 -0.00002 -0.00009 -0.00011 1.63296 A6 2.00117 -0.00273 0.00000 0.00006 0.00007 2.00124 A7 1.89247 0.00000 -0.00001 0.00000 -0.00001 1.89247 A8 1.98284 -0.00001 -0.00006 -0.00003 -0.00009 1.98274 A9 2.01636 0.00001 0.00001 0.00005 0.00006 2.01642 A10 1.93468 0.00000 -0.00008 0.00001 -0.00007 1.93461 A11 1.89595 0.00000 -0.00001 0.00000 -0.00001 1.89594 A12 1.91735 0.00000 0.00001 0.00002 0.00003 1.91738 A13 1.92489 0.00000 -0.00002 0.00001 -0.00001 1.92488 A14 1.89903 0.00000 0.00001 0.00001 0.00003 1.89906 A15 1.90153 0.00000 0.00000 -0.00002 -0.00002 1.90151 A16 1.92460 0.00000 0.00000 -0.00002 -0.00002 1.92458 A17 1.96342 0.00001 0.00000 0.00003 0.00003 1.96344 A18 1.88974 0.00000 -0.00003 0.00000 -0.00003 1.88971 A19 1.90110 0.00000 0.00000 0.00003 0.00004 1.90114 A20 1.92046 0.00000 0.00001 -0.00005 -0.00004 1.92042 A21 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A22 1.89156 0.00000 0.00002 -0.00001 0.00001 1.89157 A23 1.46382 0.01345 0.00002 0.00007 0.00008 1.46390 D1 1.71021 0.00321 0.00001 -0.00109 -0.00108 1.70913 D2 -2.35184 0.00002 0.00006 -0.00108 -0.00102 -2.35286 D3 -0.10527 -0.00323 0.00003 -0.00100 -0.00097 -0.10624 D4 2.02400 -0.00062 -0.00012 0.00029 0.00017 2.02417 D5 -0.24022 -0.00062 0.00004 0.00027 0.00031 -0.23992 D6 -0.17368 0.00009 -0.00013 0.00027 0.00014 -0.17354 D7 -2.43790 0.00009 0.00003 0.00025 0.00028 -2.43762 D8 -2.24464 0.00053 -0.00013 0.00025 0.00011 -2.24452 D9 1.77433 0.00053 0.00003 0.00023 0.00025 1.77458 D10 1.11715 -0.00004 -0.00001 -0.00002 -0.00003 1.11712 D11 -3.09066 -0.00004 0.00001 0.00001 0.00002 -3.09065 D12 -0.96571 -0.00003 0.00000 0.00000 0.00001 -0.96571 D13 -2.94224 -0.00257 0.00001 0.00004 0.00005 -2.94219 D14 -0.86686 -0.00257 0.00003 0.00006 0.00009 -0.86677 D15 1.25809 -0.00257 0.00002 0.00006 0.00008 1.25817 D16 -1.10111 0.00260 0.00002 -0.00005 -0.00004 -1.10115 D17 0.97426 0.00260 0.00004 -0.00003 0.00001 0.97427 D18 3.09921 0.00260 0.00003 -0.00003 0.00000 3.09921 D19 2.11557 0.00102 -0.00001 -0.00002 -0.00004 2.11554 D20 0.08122 -0.00005 -0.00001 -0.00004 -0.00004 0.08117 D21 -1.96248 0.00022 -0.00006 0.00002 -0.00004 -1.96252 D22 1.05823 0.00000 -0.00003 -0.00004 -0.00008 1.05815 D23 -3.09881 0.00000 -0.00004 -0.00008 -0.00013 -3.09894 D24 -1.04525 0.00000 -0.00004 -0.00008 -0.00011 -1.04536 D25 -1.22912 0.00000 0.00011 -0.00004 0.00007 -1.22906 D26 0.89702 0.00000 0.00010 -0.00008 0.00002 0.89704 D27 2.95059 0.00000 0.00011 -0.00008 0.00003 2.95062 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001148 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-2.338014D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4059 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4946 -DE/DX = 0.0028 ! ! R3 R(1,5) 1.5084 -DE/DX = 0.0 ! ! R4 R(1,13) 1.4217 -DE/DX = 0.0072 ! ! R5 R(2,15) 0.9678 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0071 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4827 -DE/DX = 0.0 ! ! R8 R(3,14) 1.4831 -DE/DX = 0.0506 ! ! R9 R(5,6) 1.0809 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0816 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0818 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0811 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0811 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0808 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0319 -DE/DX = -0.0031 ! ! A1 A(2,1,3) 113.0536 -DE/DX = -0.0015 ! ! A2 A(2,1,5) 110.2468 -DE/DX = 0.0021 ! ! A3 A(2,1,13) 111.71 -DE/DX = -0.0016 ! ! A4 A(3,1,5) 112.7784 -DE/DX = -0.0027 ! ! A5 A(3,1,13) 93.5682 -DE/DX = 0.0067 ! ! A6 A(5,1,13) 114.6588 -DE/DX = -0.0027 ! ! A7 A(1,2,15) 108.4308 -DE/DX = 0.0 ! ! A8 A(1,3,4) 113.6081 -DE/DX = 0.0 ! ! A9 A(1,3,9) 115.5286 -DE/DX = 0.0 ! ! A10 A(4,3,9) 110.8491 -DE/DX = 0.0 ! ! A11 A(1,5,6) 108.6297 -DE/DX = 0.0 ! ! A12 A(1,5,7) 109.8558 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.2879 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.8063 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.9495 -DE/DX = 0.0 ! ! A16 A(7,5,8) 110.2713 -DE/DX = 0.0 ! ! A17 A(3,9,10) 112.4955 -DE/DX = 0.0 ! ! A18 A(3,9,11) 108.2738 -DE/DX = 0.0 ! ! A19 A(3,9,12) 108.9251 -DE/DX = 0.0 ! ! A20 A(10,9,11) 110.0344 -DE/DX = 0.0 ! ! A21 A(10,9,12) 108.6474 -DE/DX = 0.0 ! ! A22 A(11,9,12) 108.3786 -DE/DX = 0.0 ! ! A23 A(1,13,14) 83.871 -DE/DX = 0.0134 ! ! D1 D(3,1,2,15) 97.9879 -DE/DX = 0.0032 ! ! D2 D(5,1,2,15) -134.7502 -DE/DX = 0.0 ! ! D3 D(13,1,2,15) -6.0313 -DE/DX = -0.0032 ! ! D4 D(2,1,3,4) 115.9665 -DE/DX = -0.0006 ! ! D5 D(2,1,3,9) -13.7638 -DE/DX = -0.0006 ! ! D6 D(5,1,3,4) -9.9511 -DE/DX = 0.0001 ! ! D7 D(5,1,3,9) -139.6814 -DE/DX = 0.0001 ! ! D8 D(13,1,3,4) -128.6083 -DE/DX = 0.0005 ! ! D9 D(13,1,3,9) 101.6614 -DE/DX = 0.0005 ! ! D10 D(2,1,5,6) 64.0078 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) -177.082 -DE/DX = 0.0 ! ! D12 D(2,1,5,8) -55.3313 -DE/DX = 0.0 ! ! D13 D(3,1,5,6) -168.5778 -DE/DX = -0.0026 ! ! D14 D(3,1,5,7) -49.6677 -DE/DX = -0.0026 ! ! D15 D(3,1,5,8) 72.0831 -DE/DX = -0.0026 ! ! D16 D(13,1,5,6) -63.0891 -DE/DX = 0.0026 ! ! D17 D(13,1,5,7) 55.821 -DE/DX = 0.0026 ! ! D18 D(13,1,5,8) 177.5718 -DE/DX = 0.0026 ! ! D19 D(2,1,13,14) 121.2134 -DE/DX = 0.001 ! ! D20 D(3,1,13,14) 4.6534 -DE/DX = 0.0 ! ! D21 D(5,1,13,14) -112.4418 -DE/DX = 0.0002 ! ! D22 D(1,3,9,10) 60.632 -DE/DX = 0.0 ! ! D23 D(1,3,9,11) -177.5488 -DE/DX = 0.0 ! ! D24 D(1,3,9,12) -59.8882 -DE/DX = 0.0 ! ! D25 D(4,3,9,10) -70.4237 -DE/DX = 0.0 ! ! D26 D(4,3,9,11) 51.3955 -DE/DX = 0.0 ! ! D27 D(4,3,9,12) 169.0562 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02077204 RMS(Int)= 0.00849992 Iteration 2 RMS(Cart)= 0.00021956 RMS(Int)= 0.00849651 Iteration 3 RMS(Cart)= 0.00000932 RMS(Int)= 0.00849651 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00849651 Iteration 1 RMS(Cart)= 0.00274672 RMS(Int)= 0.00112698 Iteration 2 RMS(Cart)= 0.00036444 RMS(Int)= 0.00119018 Iteration 3 RMS(Cart)= 0.00004844 RMS(Int)= 0.00120747 Iteration 4 RMS(Cart)= 0.00000644 RMS(Int)= 0.00120991 Iteration 5 RMS(Cart)= 0.00000086 RMS(Int)= 0.00121024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512911 0.078347 -0.073733 2 8 0 -0.333762 0.941033 1.021806 3 7 0 0.730611 -0.636905 -0.472480 4 1 0 0.674639 -1.636157 -0.360308 5 6 0 -1.676594 -0.844965 0.188268 6 1 0 -2.577787 -0.252592 0.261069 7 1 0 -1.783393 -1.543018 -0.630926 8 1 0 -1.530506 -1.377980 1.118231 9 6 0 1.986760 -0.109783 0.113001 10 1 0 1.990882 -0.155687 1.193093 11 1 0 2.812784 -0.682482 -0.285164 12 1 0 2.109244 0.920576 -0.189574 13 8 0 -0.563831 0.777436 -1.294185 14 1 0 0.249700 0.162741 -1.493391 15 1 0 -0.197832 1.838350 0.685640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405890 0.000000 3 N 1.488936 2.419848 0.000000 4 H 2.105213 3.093383 1.007084 0.000000 5 C 1.508413 2.384905 2.504898 2.540712 0.000000 6 H 2.117859 2.653132 3.410467 3.588681 1.080904 7 H 2.133873 3.317147 2.677006 2.474637 1.081556 8 H 2.139431 2.611381 2.862202 2.667469 1.081794 9 C 2.513686 2.704619 1.482753 2.067728 3.737155 10 H 2.815777 2.576064 2.143359 2.517408 3.864604 11 H 3.418158 3.774218 2.091079 2.342393 4.517195 12 H 2.756532 2.726929 2.099146 2.936686 4.194338 13 O 1.407416 2.333132 2.085939 2.869036 2.463350 14 H 1.613730 2.696735 1.383101 2.168060 2.748465 15 H 1.942559 0.967814 2.886197 3.731945 3.103916 6 7 8 9 10 6 H 0.000000 7 H 1.758384 0.000000 8 H 1.760120 1.775032 0.000000 9 C 4.569180 4.101420 3.871688 0.000000 10 H 4.663775 4.415528 3.728241 1.081075 0.000000 11 H 5.435202 4.688807 4.617077 1.081126 1.771518 12 H 4.852593 4.627819 4.499055 1.080830 1.756167 13 O 2.745139 2.704026 3.376393 3.045135 3.685625 14 H 3.353403 2.790507 3.516180 2.381626 3.217190 15 H 3.196324 3.959925 3.508267 2.982546 3.004025 11 12 13 14 15 11 H 0.000000 12 H 1.753253 0.000000 13 O 3.814579 2.895857 0.000000 14 H 2.956960 2.394192 1.038926 0.000000 15 H 4.044856 2.632663 2.275785 2.784982 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.480326 -0.055017 0.038994 2 8 0 -0.286055 -1.372890 -0.410448 3 7 0 0.744350 0.786966 -0.051345 4 1 0 0.655774 1.560305 -0.690343 5 6 0 -1.675242 0.550201 -0.654689 6 1 0 -2.558102 -0.003548 -0.367854 7 1 0 -1.795030 1.580515 -0.348312 8 1 0 -1.556096 0.489855 -1.728207 9 6 0 2.010018 0.051015 -0.285910 10 1 0 2.000960 -0.501906 -1.214845 11 1 0 2.821903 0.764928 -0.287773 12 1 0 2.168117 -0.642736 0.527666 13 8 0 -0.495979 0.027398 1.443908 14 1 0 0.299939 0.667249 1.252931 15 1 0 -0.118336 -1.936683 0.358104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9286061 2.8732673 2.7782562 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 277.1123590028 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.03D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999129 0.041061 -0.007379 0.000308 Ang= 4.78 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322839. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.168858028 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010604212 0.004073743 0.011238152 2 8 0.001509165 -0.000531127 0.001420716 3 7 0.031054275 -0.046805884 0.053517994 4 1 0.000940085 -0.000498213 -0.000730662 5 6 0.001022361 -0.001660987 0.000039397 6 1 0.000356485 0.000208752 -0.000116532 7 1 -0.000214350 -0.000158929 -0.000078660 8 1 -0.000230651 -0.000182146 0.000072774 9 6 0.001681516 -0.000058120 0.000512627 10 1 -0.000529476 -0.000187751 -0.000286758 11 1 -0.000106450 0.000016612 0.000016559 12 1 -0.000466501 -0.000157996 -0.000167410 13 8 -0.014157105 0.013987830 -0.004979495 14 1 -0.010196805 0.032077726 -0.060062021 15 1 -0.000058339 -0.000123509 -0.000396683 ------------------------------------------------------------------- Cartesian Forces: Max 0.060062021 RMS 0.015951529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065479286 RMS 0.009219819 Search for a local minimum. Step number 1 out of a maximum of 100 on scan point 11 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00115 0.00288 0.00404 0.00520 0.02401 Eigenvalues --- 0.05049 0.05846 0.05866 0.07103 0.07551 Eigenvalues --- 0.07752 0.10189 0.13170 0.14187 0.15481 Eigenvalues --- 0.16340 0.16542 0.16981 0.17461 0.19419 Eigenvalues --- 0.19775 0.22127 0.25009 0.29130 0.30103 Eigenvalues --- 0.32842 0.34934 0.35550 0.35828 0.35916 Eigenvalues --- 0.36395 0.36450 0.36969 0.38144 0.43039 Eigenvalues --- 0.48396 0.52934 0.554211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.09390016D-03 EMin= 1.14804570D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04813817 RMS(Int)= 0.00096881 Iteration 2 RMS(Cart)= 0.00129568 RMS(Int)= 0.00004830 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00004830 Iteration 1 RMS(Cart)= 0.00000965 RMS(Int)= 0.00000386 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65675 0.00058 0.00000 -0.00113 -0.00113 2.65562 R2 2.81368 0.01170 0.00000 0.04557 0.04553 2.85921 R3 2.85049 0.00036 0.00000 -0.00035 -0.00035 2.85014 R4 2.65963 0.01862 0.00000 0.01834 0.01825 2.67788 R5 1.82890 0.00002 0.00000 0.00093 0.00093 1.82983 R6 1.90311 0.00036 0.00000 0.00131 0.00131 1.90443 R7 2.80200 0.00038 0.00000 0.00147 0.00147 2.80347 R8 2.61368 0.06548 0.00000 0.00000 0.00000 2.61368 R9 2.04261 -0.00019 0.00000 0.00022 0.00022 2.04284 R10 2.04384 0.00018 0.00000 0.00019 0.00019 2.04403 R11 2.04429 0.00012 0.00000 -0.00020 -0.00020 2.04410 R12 2.04294 -0.00028 0.00000 -0.00066 -0.00066 2.04228 R13 2.04303 -0.00010 0.00000 0.00029 0.00029 2.04332 R14 2.04247 -0.00016 0.00000 -0.00114 -0.00114 2.04133 R15 1.96328 0.01551 0.00000 0.06378 0.06383 2.02711 A1 1.97908 -0.00228 0.00000 -0.01905 -0.01900 1.96008 A2 1.91618 0.00313 0.00000 0.01108 0.01087 1.92705 A3 1.95578 -0.00124 0.00000 0.00868 0.00860 1.96438 A4 1.97880 -0.00395 0.00000 -0.00782 -0.00778 1.97102 A5 1.60740 0.00741 0.00000 0.00051 0.00048 1.60788 A6 2.01170 -0.00307 0.00000 0.00370 0.00364 2.01534 A7 1.89247 -0.00077 0.00000 -0.00408 -0.00408 1.88839 A8 1.98274 0.00103 0.00000 -0.00037 -0.00038 1.98237 A9 2.01642 -0.00022 0.00000 0.00411 0.00410 2.02052 A10 1.93461 -0.00065 0.00000 -0.00018 -0.00019 1.93442 A11 1.89594 -0.00071 0.00000 -0.00236 -0.00236 1.89357 A12 1.91738 0.00031 0.00000 -0.00004 -0.00005 1.91733 A13 1.92488 0.00048 0.00000 0.00164 0.00164 1.92652 A14 1.89906 0.00007 0.00000 -0.00181 -0.00181 1.89724 A15 1.90151 0.00007 0.00000 0.00031 0.00031 1.90181 A16 1.92458 -0.00024 0.00000 0.00215 0.00215 1.92673 A17 1.96344 -0.00073 0.00000 -0.00464 -0.00464 1.95880 A18 1.88971 0.00021 0.00000 0.00192 0.00192 1.89163 A19 1.90114 -0.00059 0.00000 -0.00141 -0.00142 1.89972 A20 1.92042 0.00032 0.00000 0.00197 0.00197 1.92240 A21 1.89625 0.00051 0.00000 -0.00018 -0.00019 1.89606 A22 1.89157 0.00030 0.00000 0.00256 0.00256 1.89413 A23 1.41421 0.01842 0.00000 -0.00067 -0.00085 1.41336 D1 1.69693 0.00389 0.00000 0.01791 0.01785 1.71479 D2 -2.35295 -0.00065 0.00000 0.00142 0.00135 -2.35160 D3 -0.09395 -0.00320 0.00000 0.02241 0.02254 -0.07141 D4 2.02655 -0.00074 0.00000 0.08436 0.08443 2.11098 D5 -0.23753 -0.00059 0.00000 0.08103 0.08110 -0.15643 D6 -0.17389 0.00024 0.00000 0.09189 0.09182 -0.08207 D7 -2.43798 0.00038 0.00000 0.08857 0.08850 -2.34948 D8 -2.24655 0.00099 0.00000 0.08965 0.08965 -2.15690 D9 1.77255 0.00114 0.00000 0.08633 0.08632 1.85887 D10 1.11725 0.00074 0.00000 0.00683 0.00687 1.12412 D11 -3.09051 0.00058 0.00000 0.00319 0.00323 -3.08728 D12 -0.96557 0.00080 0.00000 0.00693 0.00697 -0.95860 D13 -2.93248 -0.00288 0.00000 -0.01588 -0.01587 -2.94834 D14 -0.85706 -0.00303 0.00000 -0.01951 -0.01950 -0.87656 D15 1.26788 -0.00281 0.00000 -0.01578 -0.01576 1.25212 D16 -1.11100 0.00223 0.00000 -0.01782 -0.01788 -1.12888 D17 0.96442 0.00207 0.00000 -0.02146 -0.02151 0.94291 D18 3.08936 0.00229 0.00000 -0.01772 -0.01778 3.07158 D19 2.11154 0.00042 0.00000 -0.04322 -0.04323 2.06831 D20 0.08122 -0.00025 0.00000 -0.02449 -0.02448 0.05674 D21 -1.96342 0.00106 0.00000 -0.01689 -0.01689 -1.98030 D22 1.05815 0.00023 0.00000 -0.01020 -0.01019 1.04796 D23 -3.09894 0.00031 0.00000 -0.00937 -0.00937 -3.10831 D24 -1.04536 0.00046 0.00000 -0.00603 -0.00603 -1.05139 D25 -1.22906 -0.00043 0.00000 -0.01327 -0.01326 -1.24232 D26 0.89704 -0.00034 0.00000 -0.01244 -0.01244 0.88459 D27 2.95062 -0.00020 0.00000 -0.00910 -0.00910 2.94152 Item Value Threshold Converged? Maximum Force 0.020259 0.000450 NO RMS Force 0.003011 0.000300 NO Maximum Displacement 0.158592 0.001800 NO RMS Displacement 0.048100 0.001200 NO Predicted change in Energy=-1.102452D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529101 0.098776 -0.088373 2 8 0 -0.323731 0.974365 0.991446 3 7 0 0.740868 -0.613419 -0.499735 4 1 0 0.676041 -1.617578 -0.444231 5 6 0 -1.663584 -0.848828 0.211203 6 1 0 -2.574802 -0.274546 0.303349 7 1 0 -1.778226 -1.553252 -0.601585 8 1 0 -1.482157 -1.371832 1.140504 9 6 0 1.988305 -0.129009 0.140668 10 1 0 1.959175 -0.224413 1.216783 11 1 0 2.818942 -0.692932 -0.260831 12 1 0 2.127486 0.912494 -0.109907 13 8 0 -0.613345 0.777151 -1.329666 14 1 0 0.250128 0.172027 -1.526972 15 1 0 -0.217994 1.869911 0.638695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405291 0.000000 3 N 1.513030 2.424469 0.000000 4 H 2.127175 3.127120 1.007779 0.000000 5 C 1.508227 2.393328 2.518380 2.548414 0.000000 6 H 2.116060 2.664692 3.428330 3.595913 1.081022 7 H 2.133752 3.322974 2.690631 2.460148 1.081656 8 H 2.140361 2.620842 2.864859 2.688791 1.081689 9 C 2.538047 2.699402 1.483532 2.068811 3.722823 10 H 2.828321 2.588339 2.140568 2.519188 3.811229 11 H 3.444696 3.771534 2.093272 2.341074 4.510006 12 H 2.778499 2.687986 2.098353 2.935937 4.192562 13 O 1.417074 2.347410 2.111010 2.860286 2.474083 14 H 1.637721 2.704717 1.383101 2.134576 2.779512 15 H 1.939674 0.968306 2.895232 3.759602 3.108701 6 7 8 9 10 6 H 0.000000 7 H 1.757421 0.000000 8 H 1.760324 1.776357 0.000000 9 C 4.568325 4.094651 3.819476 0.000000 10 H 4.625346 4.363535 3.628382 1.080729 0.000000 11 H 5.439285 4.689372 4.574287 1.081280 1.772583 12 H 4.867377 4.645023 4.450977 1.080226 1.755275 13 O 2.760456 2.705148 3.387433 3.122754 3.755715 14 H 3.395546 2.819069 3.535498 2.427531 3.256716 15 H 3.204013 3.961145 3.515512 3.018521 3.075783 11 12 13 14 15 11 H 0.000000 12 H 1.754504 0.000000 13 O 3.883831 3.003046 0.000000 14 H 2.991667 2.465936 1.072702 0.000000 15 H 4.074345 2.641652 2.285799 2.791427 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492826 -0.062514 0.038569 2 8 0 -0.267191 -1.369778 -0.425104 3 7 0 0.763124 0.780797 0.012533 4 1 0 0.682440 1.606637 -0.559391 5 6 0 -1.640700 0.569659 -0.708086 6 1 0 -2.542002 0.016741 -0.483260 7 1 0 -1.771332 1.592980 -0.382926 8 1 0 -1.462409 0.532805 -1.774343 9 6 0 2.021852 0.054064 -0.284669 10 1 0 1.997350 -0.427525 -1.251853 11 1 0 2.840980 0.758484 -0.240062 12 1 0 2.176363 -0.700411 0.472814 13 8 0 -0.573232 0.006589 1.451671 14 1 0 0.279232 0.639959 1.300547 15 1 0 -0.149056 -1.946999 0.343320 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8415993 2.8426955 2.7605950 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.7170123424 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.06D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 -0.010062 0.012635 0.001760 Ang= -1.86 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322839. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.169998803 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000847209 0.000816111 0.000950025 2 8 -0.000214769 -0.000277923 -0.000823332 3 7 0.022472023 -0.035550663 0.046846660 4 1 -0.000299965 0.000188690 -0.000270500 5 6 0.000453177 0.000143533 -0.000008446 6 1 -0.000044823 -0.000044882 0.000057036 7 1 0.000008354 -0.000008188 0.000113858 8 1 -0.000128431 -0.000155458 0.000027822 9 6 0.000044301 0.000254428 -0.000148915 10 1 0.000007077 -0.000117862 -0.000015337 11 1 -0.000167978 -0.000024004 0.000111092 12 1 -0.000042777 -0.000165385 0.000019768 13 8 -0.001551342 0.000466471 0.001300682 14 1 -0.019794617 0.034680130 -0.048119233 15 1 0.000106978 -0.000204999 -0.000041180 ------------------------------------------------------------------- Cartesian Forces: Max 0.048119233 RMS 0.013234273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055057057 RMS 0.007326461 Search for a local minimum. Step number 2 out of a maximum of 100 on scan point 11 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.14D-03 DEPred=-1.10D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 1.2243D+00 7.2852D-01 Trust test= 1.03D+00 RLast= 2.43D-01 DXMaxT set to 7.29D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00114 0.00289 0.00403 0.00520 0.02399 Eigenvalues --- 0.05097 0.05851 0.05865 0.07064 0.07580 Eigenvalues --- 0.07756 0.10051 0.13216 0.14193 0.15495 Eigenvalues --- 0.16339 0.16541 0.17005 0.17412 0.19372 Eigenvalues --- 0.19734 0.22387 0.24676 0.27844 0.30645 Eigenvalues --- 0.32403 0.35056 0.35471 0.35820 0.35993 Eigenvalues --- 0.36375 0.36422 0.37222 0.38368 0.43118 Eigenvalues --- 0.48145 0.51613 0.551001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.22446180D-04 EMin= 1.14216192D-03 Quartic linear search produced a step of 0.15119. Iteration 1 RMS(Cart)= 0.07946844 RMS(Int)= 0.00269603 Iteration 2 RMS(Cart)= 0.00378679 RMS(Int)= 0.00014904 Iteration 3 RMS(Cart)= 0.00000747 RMS(Int)= 0.00014896 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014896 Iteration 1 RMS(Cart)= 0.00004706 RMS(Int)= 0.00001858 Iteration 2 RMS(Cart)= 0.00000591 RMS(Int)= 0.00001958 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00001983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65562 -0.00098 -0.00017 -0.00127 -0.00144 2.65417 R2 2.85921 0.00250 0.00688 0.00225 0.00896 2.86818 R3 2.85014 -0.00014 -0.00005 -0.00053 -0.00058 2.84956 R4 2.67788 0.00716 0.00276 -0.00934 -0.00703 2.67085 R5 1.82983 -0.00016 0.00014 -0.00001 0.00013 1.82996 R6 1.90443 -0.00018 0.00020 -0.00021 -0.00001 1.90441 R7 2.80347 -0.00017 0.00022 -0.00127 -0.00105 2.80242 R8 2.61368 0.05506 0.00000 0.00000 0.00000 2.61368 R9 2.04284 0.00002 0.00003 -0.00007 -0.00003 2.04280 R10 2.04403 -0.00008 0.00003 0.00003 0.00006 2.04410 R11 2.04410 0.00008 -0.00003 0.00015 0.00012 2.04422 R12 2.04228 -0.00001 -0.00010 0.00031 0.00021 2.04249 R13 2.04332 -0.00016 0.00004 -0.00037 -0.00032 2.04300 R14 2.04133 -0.00017 -0.00017 -0.00184 -0.00201 2.03932 R15 2.02711 -0.00081 0.00965 0.00323 0.01311 2.04022 A1 1.96008 -0.00138 -0.00287 -0.00866 -0.01143 1.94865 A2 1.92705 0.00221 0.00164 -0.00470 -0.00321 1.92384 A3 1.96438 -0.00172 0.00130 -0.00076 0.00062 1.96499 A4 1.97102 -0.00318 -0.00118 0.00822 0.00722 1.97824 A5 1.60788 0.00687 0.00007 0.00128 0.00088 1.60876 A6 2.01534 -0.00259 0.00055 0.00548 0.00618 2.02151 A7 1.88839 -0.00018 -0.00062 -0.00329 -0.00391 1.88448 A8 1.98237 -0.00024 -0.00006 -0.01156 -0.01166 1.97071 A9 2.02052 0.00015 0.00062 0.01494 0.01556 2.03608 A10 1.93442 0.00014 -0.00003 0.00221 0.00222 1.93664 A11 1.89357 0.00006 -0.00036 0.00174 0.00138 1.89495 A12 1.91733 0.00001 -0.00001 0.00151 0.00151 1.91884 A13 1.92652 0.00023 0.00025 -0.00027 -0.00003 1.92649 A14 1.89724 -0.00003 -0.00027 -0.00058 -0.00086 1.89639 A15 1.90181 -0.00013 0.00005 -0.00121 -0.00117 1.90065 A16 1.92673 -0.00015 0.00033 -0.00116 -0.00084 1.92589 A17 1.95880 -0.00006 -0.00070 0.00108 0.00037 1.95917 A18 1.89163 -0.00009 0.00029 -0.00261 -0.00232 1.88932 A19 1.89972 0.00002 -0.00021 0.00516 0.00494 1.90467 A20 1.92240 -0.00003 0.00030 -0.00268 -0.00238 1.92001 A21 1.89606 0.00008 -0.00003 -0.00155 -0.00159 1.89448 A22 1.89413 0.00008 0.00039 0.00071 0.00110 1.89523 A23 1.41336 0.01612 -0.00013 0.00696 0.00596 1.41932 D1 1.71479 0.00331 0.00270 -0.02625 -0.02380 1.69099 D2 -2.35160 -0.00023 0.00020 -0.02575 -0.02553 -2.37712 D3 -0.07141 -0.00333 0.00341 -0.02293 -0.01930 -0.09071 D4 2.11098 -0.00038 0.01276 0.13957 0.15236 2.26333 D5 -0.15643 -0.00050 0.01226 0.13328 0.14560 -0.01083 D6 -0.08207 0.00032 0.01388 0.14634 0.16019 0.07812 D7 -2.34948 0.00020 0.01338 0.14004 0.15344 -2.19604 D8 -2.15690 0.00064 0.01355 0.13729 0.15078 -2.00612 D9 1.85887 0.00052 0.01305 0.13099 0.14403 2.00290 D10 1.12412 -0.00003 0.00104 -0.01231 -0.01126 1.11286 D11 -3.08728 -0.00002 0.00049 -0.01111 -0.01060 -3.09788 D12 -0.95860 -0.00005 0.00105 -0.01174 -0.01067 -0.96927 D13 -2.94834 -0.00257 -0.00240 -0.02125 -0.02351 -2.97185 D14 -0.87656 -0.00257 -0.00295 -0.02005 -0.02285 -0.89941 D15 1.25212 -0.00259 -0.00238 -0.02068 -0.02292 1.22920 D16 -1.12888 0.00260 -0.00270 -0.01168 -0.01454 -1.14342 D17 0.94291 0.00261 -0.00325 -0.01048 -0.01389 0.92902 D18 3.07158 0.00258 -0.00269 -0.01111 -0.01395 3.05763 D19 2.06831 0.00087 -0.00654 -0.06025 -0.06684 2.00147 D20 0.05674 -0.00047 -0.00370 -0.05108 -0.05474 0.00200 D21 -1.98030 0.00010 -0.00255 -0.06273 -0.06527 -2.04558 D22 1.04796 0.00003 -0.00154 -0.02582 -0.02733 1.02063 D23 -3.10831 -0.00010 -0.00142 -0.03029 -0.03168 -3.13999 D24 -1.05139 -0.00004 -0.00091 -0.02803 -0.02891 -1.08030 D25 -1.24232 0.00010 -0.00201 -0.02511 -0.02714 -1.26945 D26 0.88459 -0.00003 -0.00188 -0.02958 -0.03148 0.85311 D27 2.94152 0.00003 -0.00138 -0.02732 -0.02872 2.91280 Item Value Threshold Converged? Maximum Force 0.002971 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.266085 0.001800 NO RMS Displacement 0.079306 0.001200 NO Predicted change in Energy=-7.191226D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540269 0.115844 -0.117790 2 8 0 -0.328940 1.025272 0.931487 3 7 0 0.750519 -0.561913 -0.539868 4 1 0 0.670174 -1.565461 -0.585037 5 6 0 -1.633935 -0.856095 0.246979 6 1 0 -2.557185 -0.306607 0.366321 7 1 0 -1.762686 -1.580988 -0.545488 8 1 0 -1.399901 -1.354420 1.178155 9 6 0 1.980655 -0.160253 0.184465 10 1 0 1.904035 -0.333400 1.248592 11 1 0 2.811220 -0.719996 -0.222532 12 1 0 2.160670 0.890980 0.019850 13 8 0 -0.677428 0.755102 -1.370827 14 1 0 0.241649 0.221154 -1.560078 15 1 0 -0.240573 1.909695 0.547119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404528 0.000000 3 N 1.517774 2.418527 0.000000 4 H 2.123742 3.163853 1.007772 0.000000 5 C 1.507921 2.389791 2.528100 2.550366 0.000000 6 H 2.116784 2.656762 3.439079 3.592442 1.081004 7 H 2.134589 3.321095 2.711963 2.433231 1.081689 8 H 2.140121 2.621208 2.864258 2.727379 1.081752 9 C 2.553947 2.701433 1.482978 2.069807 3.681489 10 H 2.836096 2.633007 2.140423 2.530333 3.713983 11 H 3.455731 3.773370 2.090976 2.330300 4.471953 12 H 2.813335 2.654670 2.100645 2.936251 4.183645 13 O 1.413352 2.344159 2.112830 2.796160 2.475511 14 H 1.643983 2.679566 1.383101 2.079983 2.818463 15 H 1.936445 0.968376 2.876221 3.766688 3.111452 6 7 8 9 10 6 H 0.000000 7 H 1.756892 0.000000 8 H 1.759628 1.775919 0.000000 9 C 4.543839 4.069880 3.720432 0.000000 10 H 4.547703 4.268494 3.458820 1.080840 0.000000 11 H 5.416401 4.665428 4.483074 1.081109 1.771058 12 H 4.879796 4.671504 4.365908 1.079164 1.753503 13 O 2.770991 2.704863 3.386644 3.212820 3.835380 14 H 3.438461 2.880012 3.560202 2.492598 3.310541 15 H 3.211133 3.961753 3.520894 3.057785 3.181647 11 12 13 14 15 11 H 0.000000 12 H 1.754197 0.000000 13 O 3.957924 3.163423 0.000000 14 H 3.045897 2.574389 1.079639 0.000000 15 H 4.101350 2.661157 2.280886 2.742989 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.498354 -0.062630 0.035535 2 8 0 -0.262066 -1.339383 -0.499971 3 7 0 0.783457 0.741765 0.151929 4 1 0 0.707132 1.662098 -0.251513 5 6 0 -1.576091 0.640989 -0.750105 6 1 0 -2.498449 0.087880 -0.641032 7 1 0 -1.723506 1.639661 -0.361552 8 1 0 -1.313073 0.680404 -1.798654 9 6 0 2.031557 0.071899 -0.287104 10 1 0 1.986124 -0.241600 -1.320482 11 1 0 2.853147 0.760103 -0.145107 12 1 0 2.201298 -0.798137 0.328379 13 8 0 -0.674426 -0.086167 1.437680 14 1 0 0.241692 0.483726 1.398073 15 1 0 -0.189304 -1.963634 0.236757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7862801 2.8296844 2.7602950 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3775628500 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.07D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999093 -0.038659 0.017018 0.005330 Ang= -4.88 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322897. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.170087453 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046131 -0.001441136 0.000114703 2 8 0.000282496 -0.000010261 -0.000523003 3 7 0.022964889 -0.032771956 0.044954930 4 1 -0.000492310 0.000025709 0.000334162 5 6 -0.000018549 0.000008187 -0.000050266 6 1 -0.000045858 0.000032959 0.000051715 7 1 0.000109442 0.000040295 0.000032778 8 1 -0.000055440 -0.000062385 -0.000002680 9 6 -0.000299395 -0.000149364 -0.000551285 10 1 0.000005426 -0.000203483 0.000262934 11 1 0.000220543 -0.000029242 0.000203402 12 1 -0.000200019 0.000014187 0.000013342 13 8 -0.000155234 0.000963977 -0.000045188 14 1 -0.022403718 0.033501480 -0.044998059 15 1 0.000041596 0.000081032 0.000202515 ------------------------------------------------------------------- Cartesian Forces: Max 0.044998059 RMS 0.012715631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053016431 RMS 0.007036575 Search for a local minimum. Step number 3 out of a maximum of 100 on scan point 11 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -8.87D-05 DEPred=-7.19D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.99D-01 DXNew= 1.2252D+00 1.1967D+00 Trust test= 1.23D+00 RLast= 3.99D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 Eigenvalues --- 0.00083 0.00292 0.00401 0.00520 0.02444 Eigenvalues --- 0.05186 0.05844 0.05856 0.07044 0.07566 Eigenvalues --- 0.07760 0.09984 0.13334 0.14213 0.15535 Eigenvalues --- 0.16359 0.16554 0.16959 0.17441 0.19479 Eigenvalues --- 0.19704 0.22914 0.25474 0.27793 0.30853 Eigenvalues --- 0.32789 0.35089 0.35720 0.35862 0.36084 Eigenvalues --- 0.36386 0.36507 0.37360 0.38471 0.43097 Eigenvalues --- 0.47868 0.50712 0.550341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.12016977D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.86105 0.13895 Iteration 1 RMS(Cart)= 0.00543801 RMS(Int)= 0.00003050 Iteration 2 RMS(Cart)= 0.00002681 RMS(Int)= 0.00001254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001254 Iteration 1 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65417 -0.00014 0.00020 -0.00078 -0.00058 2.65359 R2 2.86818 0.00197 -0.00125 0.00108 -0.00015 2.86803 R3 2.84956 0.00000 0.00008 -0.00030 -0.00022 2.84934 R4 2.67085 0.00757 0.00098 0.00024 0.00125 2.67210 R5 1.82996 0.00000 -0.00002 -0.00006 -0.00008 1.82988 R6 1.90441 0.00000 0.00000 0.00041 0.00041 1.90482 R7 2.80242 -0.00036 0.00015 -0.00100 -0.00085 2.80157 R8 2.61368 0.05302 0.00000 0.00000 0.00000 2.61368 R9 2.04280 0.00006 0.00000 0.00009 0.00010 2.04290 R10 2.04410 -0.00006 -0.00001 -0.00024 -0.00025 2.04385 R11 2.04422 0.00001 -0.00002 0.00017 0.00015 2.04437 R12 2.04249 0.00029 -0.00003 0.00083 0.00080 2.04329 R13 2.04300 0.00011 0.00004 0.00014 0.00019 2.04319 R14 2.03932 -0.00002 0.00028 -0.00039 -0.00011 2.03922 R15 2.04022 -0.00316 -0.00182 0.00347 0.00163 2.04185 A1 1.94865 -0.00201 0.00159 -0.00210 -0.00052 1.94813 A2 1.92384 0.00242 0.00045 -0.00024 0.00021 1.92406 A3 1.96499 -0.00156 -0.00009 -0.00036 -0.00045 1.96454 A4 1.97824 -0.00276 -0.00100 0.00056 -0.00046 1.97778 A5 1.60876 0.00712 -0.00012 0.00027 0.00019 1.60895 A6 2.02151 -0.00302 -0.00086 0.00181 0.00094 2.02245 A7 1.88448 0.00041 0.00054 0.00153 0.00207 1.88656 A8 1.97071 -0.00039 0.00162 -0.00660 -0.00499 1.96572 A9 2.03608 0.00001 -0.00216 0.00090 -0.00127 2.03481 A10 1.93664 0.00018 -0.00031 -0.00058 -0.00091 1.93573 A11 1.89495 0.00002 -0.00019 0.00043 0.00023 1.89519 A12 1.91884 -0.00014 -0.00021 -0.00049 -0.00069 1.91814 A13 1.92649 0.00013 0.00000 0.00048 0.00049 1.92698 A14 1.89639 0.00007 0.00012 0.00069 0.00081 1.89719 A15 1.90065 -0.00005 0.00016 -0.00052 -0.00035 1.90030 A16 1.92589 -0.00002 0.00012 -0.00057 -0.00046 1.92543 A17 1.95917 -0.00012 -0.00005 -0.00115 -0.00120 1.95797 A18 1.88932 0.00043 0.00032 0.00225 0.00257 1.89189 A19 1.90467 -0.00024 -0.00069 -0.00055 -0.00124 1.90343 A20 1.92001 -0.00021 0.00033 -0.00187 -0.00154 1.91847 A21 1.89448 0.00010 0.00022 0.00018 0.00040 1.89487 A22 1.89523 0.00004 -0.00015 0.00123 0.00107 1.89630 A23 1.41932 0.01363 -0.00083 0.00017 -0.00059 1.41873 D1 1.69099 0.00332 0.00331 -0.01321 -0.00988 1.68111 D2 -2.37712 0.00002 0.00355 -0.01426 -0.01072 -2.38784 D3 -0.09071 -0.00336 0.00268 -0.01229 -0.00962 -0.10033 D4 2.26333 -0.00053 -0.02117 0.01100 -0.01016 2.25317 D5 -0.01083 -0.00041 -0.02023 0.01769 -0.00255 -0.01338 D6 0.07812 0.00003 -0.02226 0.01258 -0.00967 0.06845 D7 -2.19604 0.00014 -0.02132 0.01927 -0.00206 -2.19809 D8 -2.00612 0.00055 -0.02095 0.01025 -0.01069 -2.01681 D9 2.00290 0.00066 -0.02001 0.01694 -0.00308 1.99982 D10 1.11286 0.00009 0.00156 -0.00014 0.00142 1.11428 D11 -3.09788 0.00010 0.00147 0.00066 0.00214 -3.09575 D12 -0.96927 0.00006 0.00148 -0.00006 0.00142 -0.96785 D13 -2.97185 -0.00277 0.00327 -0.00271 0.00055 -2.97130 D14 -0.89941 -0.00276 0.00317 -0.00190 0.00126 -0.89814 D15 1.22920 -0.00280 0.00318 -0.00263 0.00055 1.22975 D16 -1.14342 0.00269 0.00202 -0.00099 0.00104 -1.14238 D17 0.92902 0.00271 0.00193 -0.00019 0.00176 0.93078 D18 3.05763 0.00267 0.00194 -0.00091 0.00104 3.05867 D19 2.00147 0.00106 0.00929 0.00122 0.01052 2.01198 D20 0.00200 0.00026 0.00761 0.00350 0.01111 0.01311 D21 -2.04558 0.00031 0.00907 0.00218 0.01125 -2.03433 D22 1.02063 -0.00016 0.00380 0.00375 0.00754 1.02817 D23 -3.13999 -0.00021 0.00440 0.00220 0.00659 -3.13340 D24 -1.08030 -0.00005 0.00402 0.00463 0.00865 -1.07166 D25 -1.26945 0.00022 0.00377 0.01316 0.01694 -1.25252 D26 0.85311 0.00017 0.00437 0.01161 0.01599 0.86910 D27 2.91280 0.00033 0.00399 0.01405 0.01804 2.93084 Item Value Threshold Converged? Maximum Force 0.000929 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.021416 0.001800 NO RMS Displacement 0.005441 0.001200 NO Predicted change in Energy=-1.536373D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540086 0.116080 -0.118210 2 8 0 -0.327872 1.024078 0.931713 3 7 0 0.750302 -0.562287 -0.540249 4 1 0 0.667019 -1.566198 -0.575849 5 6 0 -1.633957 -0.855768 0.245699 6 1 0 -2.557402 -0.306421 0.364655 7 1 0 -1.761239 -1.580518 -0.546958 8 1 0 -1.400947 -1.354591 1.176959 9 6 0 1.979571 -0.158690 0.183557 10 1 0 1.904425 -0.337754 1.247239 11 1 0 2.813530 -0.712271 -0.225188 12 1 0 2.152870 0.894357 0.023769 13 8 0 -0.676065 0.757517 -1.371007 14 1 0 0.237095 0.213153 -1.564105 15 1 0 -0.229240 1.908227 0.549323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404220 0.000000 3 N 1.517696 2.417786 0.000000 4 H 2.120518 3.157861 1.007988 0.000000 5 C 1.507804 2.389623 2.527556 2.544435 0.000000 6 H 2.116891 2.657553 3.438782 3.587266 1.081056 7 H 2.133889 3.320381 2.710106 2.428473 1.081558 8 H 2.140425 2.621012 2.864336 2.719117 1.081833 9 C 2.552496 2.698699 1.482528 2.068954 3.680675 10 H 2.836557 2.633875 2.139516 2.522676 3.713701 11 H 3.456060 3.771172 2.092527 2.336591 4.474647 12 H 2.806757 2.644858 2.099315 2.936260 4.177589 13 O 1.414013 2.344102 2.113424 2.799251 2.476689 14 H 1.644398 2.684380 1.383100 2.080282 2.814040 15 H 1.937528 0.968333 2.872300 3.760442 3.115299 6 7 8 9 10 6 H 0.000000 7 H 1.757338 0.000000 8 H 1.759513 1.775596 0.000000 9 C 4.542989 4.068035 3.720878 0.000000 10 H 4.548388 4.266228 3.458957 1.081263 0.000000 11 H 5.418444 4.667536 4.487806 1.081208 1.770530 12 H 4.872857 4.665939 4.360875 1.079106 1.754052 13 O 2.771988 2.706117 3.388006 3.210686 3.835852 14 H 3.435009 2.871442 3.557307 2.495758 3.314685 15 H 3.218556 3.964870 3.523181 3.047093 3.175538 11 12 13 14 15 11 H 0.000000 12 H 1.754908 0.000000 13 O 3.956064 3.157055 0.000000 14 H 3.047477 2.579840 1.080500 0.000000 15 H 4.089661 2.641702 2.282861 2.749059 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.498312 -0.063301 0.035327 2 8 0 -0.259544 -1.335986 -0.507904 3 7 0 0.782089 0.742650 0.155391 4 1 0 0.701890 1.661069 -0.252182 5 6 0 -1.577259 0.643240 -0.745792 6 1 0 -2.499105 0.088698 -0.639176 7 1 0 -1.724443 1.639690 -0.351850 8 1 0 -1.315420 0.688754 -1.794473 9 6 0 2.030106 0.075108 -0.285890 10 1 0 1.986447 -0.227629 -1.322989 11 1 0 2.854149 0.758869 -0.136107 12 1 0 2.194440 -0.801642 0.321379 13 8 0 -0.673028 -0.096287 1.438116 14 1 0 0.236376 0.485968 1.400091 15 1 0 -0.175590 -1.964424 0.224002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7860516 2.8313702 2.7626137 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.4129519299 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.07D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002833 -0.000105 -0.000686 Ang= -0.33 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322897. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.170099236 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000501183 -0.000015836 0.000059319 2 8 0.000047141 0.000047152 -0.000091272 3 7 0.022153450 -0.033922376 0.044789668 4 1 -0.000021960 0.000015522 0.000069654 5 6 -0.000028096 0.000052489 0.000029066 6 1 -0.000002455 -0.000005492 -0.000026018 7 1 -0.000034848 -0.000017590 -0.000043679 8 1 0.000010421 -0.000001324 -0.000036303 9 6 -0.000139411 -0.000012125 -0.000132848 10 1 0.000040404 0.000014256 0.000044884 11 1 -0.000008911 -0.000003505 -0.000029949 12 1 0.000016955 -0.000050355 0.000032769 13 8 -0.000145018 -0.000294968 -0.000074119 14 1 -0.022279564 0.034212415 -0.044628577 15 1 -0.000109293 -0.000018263 0.000037406 ------------------------------------------------------------------- Cartesian Forces: Max 0.044789668 RMS 0.012742451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052875794 RMS 0.007013738 Search for a local minimum. Step number 4 out of a maximum of 100 on scan point 11 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -1.18D-05 DEPred=-1.54D-05 R= 7.67D-01 TightC=F SS= 1.41D+00 RLast= 4.59D-02 DXNew= 2.0126D+00 1.3783D-01 Trust test= 7.67D-01 RLast= 4.59D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00076 0.00337 0.00404 0.00519 0.02381 Eigenvalues --- 0.05653 0.05852 0.05880 0.07233 0.07573 Eigenvalues --- 0.07721 0.10028 0.13080 0.14276 0.15734 Eigenvalues --- 0.16380 0.16537 0.16947 0.17452 0.19421 Eigenvalues --- 0.19960 0.23563 0.25856 0.27779 0.30882 Eigenvalues --- 0.32804 0.35117 0.35712 0.35863 0.36099 Eigenvalues --- 0.36391 0.36455 0.37325 0.38487 0.43097 Eigenvalues --- 0.47298 0.49944 0.549511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.02605036D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.80878 0.25231 -0.06109 Iteration 1 RMS(Cart)= 0.01312204 RMS(Int)= 0.00009055 Iteration 2 RMS(Cart)= 0.00010259 RMS(Int)= 0.00001199 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001199 Iteration 1 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65359 -0.00003 0.00002 0.00042 0.00044 2.65403 R2 2.86803 0.00242 0.00058 -0.00130 -0.00073 2.86730 R3 2.84934 0.00000 0.00001 0.00019 0.00020 2.84953 R4 2.67210 0.00713 -0.00067 -0.00043 -0.00113 2.67096 R5 1.82988 -0.00004 0.00002 -0.00011 -0.00009 1.82980 R6 1.90482 -0.00002 -0.00008 0.00006 -0.00002 1.90480 R7 2.80157 -0.00013 0.00010 -0.00070 -0.00061 2.80097 R8 2.61368 0.05288 0.00000 0.00000 0.00000 2.61368 R9 2.04290 0.00000 -0.00002 0.00011 0.00009 2.04299 R10 2.04385 0.00005 0.00005 0.00007 0.00012 2.04397 R11 2.04437 -0.00003 -0.00002 -0.00004 -0.00006 2.04431 R12 2.04329 0.00004 -0.00014 0.00032 0.00018 2.04347 R13 2.04319 0.00001 -0.00006 0.00016 0.00011 2.04329 R14 2.03922 -0.00005 -0.00010 -0.00028 -0.00038 2.03883 R15 2.04185 -0.00357 0.00049 0.00082 0.00133 2.04318 A1 1.94813 -0.00117 -0.00060 -0.00217 -0.00276 1.94537 A2 1.92406 0.00215 -0.00024 0.00106 0.00082 1.92487 A3 1.96454 -0.00154 0.00012 -0.00032 -0.00019 1.96436 A4 1.97778 -0.00334 0.00053 0.00116 0.00170 1.97948 A5 1.60895 0.00702 0.00002 0.00070 0.00068 1.60963 A6 2.02245 -0.00287 0.00020 -0.00067 -0.00046 2.02199 A7 1.88656 0.00002 -0.00064 0.00041 -0.00023 1.88633 A8 1.96572 -0.00009 0.00024 -0.00296 -0.00272 1.96300 A9 2.03481 0.00019 0.00119 0.00146 0.00266 2.03747 A10 1.93573 -0.00005 0.00031 -0.00032 0.00000 1.93573 A11 1.89519 0.00000 0.00004 0.00019 0.00023 1.89542 A12 1.91814 0.00001 0.00022 -0.00021 0.00001 1.91815 A13 1.92698 0.00000 -0.00009 0.00031 0.00022 1.92720 A14 1.89719 -0.00002 -0.00021 -0.00021 -0.00042 1.89678 A15 1.90030 0.00002 0.00000 0.00001 0.00001 1.90030 A16 1.92543 0.00000 0.00004 -0.00009 -0.00006 1.92538 A17 1.95797 0.00007 0.00025 -0.00002 0.00023 1.95820 A18 1.89189 -0.00006 -0.00063 0.00048 -0.00016 1.89173 A19 1.90343 0.00004 0.00054 0.00008 0.00062 1.90404 A20 1.91847 0.00000 0.00015 -0.00050 -0.00035 1.91812 A21 1.89487 -0.00004 -0.00017 -0.00046 -0.00063 1.89424 A22 1.89630 -0.00001 -0.00014 0.00044 0.00031 1.89661 A23 1.41873 0.01373 0.00048 -0.00023 0.00018 1.41891 D1 1.68111 0.00360 0.00044 0.01675 0.01717 1.69827 D2 -2.38784 -0.00002 0.00049 0.01745 0.01794 -2.36990 D3 -0.10033 -0.00340 0.00066 0.01718 0.01786 -0.08247 D4 2.25317 -0.00066 0.01125 0.01175 0.02300 2.27617 D5 -0.01338 -0.00067 0.00938 0.01378 0.02317 0.00979 D6 0.06845 0.00002 0.01163 0.01116 0.02279 0.09125 D7 -2.19809 0.00001 0.00977 0.01319 0.02296 -2.17514 D8 -2.01681 0.00059 0.01125 0.01122 0.02247 -1.99434 D9 1.99982 0.00058 0.00939 0.01325 0.02264 2.02246 D10 1.11428 -0.00009 -0.00096 -0.00113 -0.00209 1.11219 D11 -3.09575 -0.00011 -0.00106 -0.00140 -0.00245 -3.09820 D12 -0.96785 -0.00010 -0.00092 -0.00145 -0.00237 -0.97023 D13 -2.97130 -0.00249 -0.00154 -0.00228 -0.00381 -2.97512 D14 -0.89814 -0.00251 -0.00164 -0.00255 -0.00417 -0.90232 D15 1.22975 -0.00251 -0.00150 -0.00260 -0.00409 1.22566 D16 -1.14238 0.00259 -0.00109 -0.00108 -0.00218 -1.14456 D17 0.93078 0.00257 -0.00118 -0.00135 -0.00254 0.92823 D18 3.05867 0.00258 -0.00105 -0.00140 -0.00246 3.05621 D19 2.01198 0.00071 -0.00609 -0.00737 -0.01347 1.99852 D20 0.01311 -0.00097 -0.00547 -0.00523 -0.01069 0.00242 D21 -2.03433 -0.00026 -0.00614 -0.00675 -0.01289 -2.04722 D22 1.02817 0.00001 -0.00311 0.00242 -0.00069 1.02748 D23 -3.13340 0.00001 -0.00320 0.00211 -0.00109 -3.13449 D24 -1.07166 -0.00001 -0.00342 0.00296 -0.00046 -1.07212 D25 -1.25252 0.00002 -0.00490 0.00569 0.00079 -1.25173 D26 0.86910 0.00002 -0.00498 0.00537 0.00039 0.86949 D27 2.93084 0.00000 -0.00520 0.00622 0.00101 2.93185 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.041748 0.001800 NO RMS Displacement 0.013108 0.001200 NO Predicted change in Energy=-3.783332D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539818 0.118305 -0.122522 2 8 0 -0.324952 1.032730 0.921580 3 7 0 0.752439 -0.555038 -0.545490 4 1 0 0.666019 -1.558092 -0.594810 5 6 0 -1.628578 -0.855686 0.251281 6 1 0 -2.553088 -0.308914 0.374166 7 1 0 -1.758788 -1.583240 -0.538410 8 1 0 -1.388440 -1.351066 1.182531 9 6 0 1.979114 -0.165292 0.189563 10 1 0 1.898545 -0.358821 1.250409 11 1 0 2.813287 -0.716033 -0.222716 12 1 0 2.156638 0.889160 0.045861 13 8 0 -0.684467 0.752570 -1.377321 14 1 0 0.237604 0.221123 -1.567981 15 1 0 -0.247511 1.917207 0.535206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404454 0.000000 3 N 1.517307 2.415383 0.000000 4 H 2.118350 3.161301 1.007978 0.000000 5 C 1.507908 2.390577 2.528730 2.544488 0.000000 6 H 2.117185 2.657868 3.439891 3.586365 1.081101 7 H 2.134035 3.321258 2.713578 2.425593 1.081620 8 H 2.140648 2.623278 2.864102 2.724446 1.081801 9 C 2.553986 2.698116 1.482207 2.068660 3.673676 10 H 2.838698 2.643574 2.139466 2.522341 3.699423 11 H 3.456801 3.770429 2.092176 2.336296 4.469266 12 H 2.809528 2.635486 2.099329 2.936230 4.173074 13 O 1.413412 2.343648 2.113405 2.788422 2.475919 14 H 1.644478 2.678263 1.383101 2.072730 2.819906 15 H 1.937549 0.968288 2.877464 3.766852 3.110770 6 7 8 9 10 6 H 0.000000 7 H 1.757161 0.000000 8 H 1.759528 1.775585 0.000000 9 C 4.538233 4.063549 3.705735 0.000000 10 H 4.537326 4.251489 3.434157 1.081359 0.000000 11 H 5.414794 4.664288 4.475768 1.081265 1.770437 12 H 4.870799 4.667408 4.344906 1.078904 1.753568 13 O 2.772399 2.704430 3.387285 3.223703 3.848650 14 H 3.441052 2.881202 3.561056 2.504224 3.322406 15 H 3.208930 3.961027 3.521697 3.068246 3.208952 11 12 13 14 15 11 H 0.000000 12 H 1.754983 0.000000 13 O 3.965374 3.180564 0.000000 14 H 3.053218 2.594890 1.081205 0.000000 15 H 4.108148 2.660127 2.281462 2.745075 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.498460 -0.063272 0.033437 2 8 0 -0.257446 -1.324718 -0.535033 3 7 0 0.784995 0.731689 0.185095 4 1 0 0.705541 1.665919 -0.184931 5 6 0 -1.566136 0.664943 -0.743452 6 1 0 -2.490762 0.110751 -0.661487 7 1 0 -1.715836 1.651968 -0.327191 8 1 0 -1.291563 0.735286 -1.787460 9 6 0 2.031628 0.081280 -0.283748 10 1 0 1.987337 -0.178627 -1.332473 11 1 0 2.856566 0.757487 -0.106675 12 1 0 2.195404 -0.819984 0.286283 13 8 0 -0.689329 -0.126752 1.432463 14 1 0 0.230520 0.441303 1.418465 15 1 0 -0.200163 -1.971875 0.182941 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7795209 2.8302020 2.7628856 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3896370695 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.07D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.012099 0.002871 0.001238 Ang= -1.43 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322897. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.170102426 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000364685 -0.000278039 0.000139969 2 8 -0.000131723 0.000031513 0.000065484 3 7 0.022268425 -0.033663267 0.044606415 4 1 -0.000007415 -0.000036546 0.000006482 5 6 -0.000043263 0.000019519 0.000001951 6 1 0.000019832 -0.000000292 -0.000007085 7 1 -0.000001305 0.000004210 -0.000018106 8 1 0.000008091 0.000002412 -0.000001691 9 6 0.000014187 0.000090596 -0.000059623 10 1 0.000048974 -0.000021173 0.000053063 11 1 -0.000024664 -0.000027484 0.000003791 12 1 -0.000041067 -0.000046205 0.000029183 13 8 0.000124407 0.000011581 -0.000250154 14 1 -0.022668663 0.033913391 -0.044533460 15 1 0.000069499 -0.000000213 -0.000036218 ------------------------------------------------------------------- Cartesian Forces: Max 0.044606415 RMS 0.012707313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052768068 RMS 0.006998226 Search for a local minimum. Step number 5 out of a maximum of 100 on scan point 11 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -3.19D-06 DEPred=-3.78D-06 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 6.82D-02 DXNew= 2.0126D+00 2.0446D-01 Trust test= 8.43D-01 RLast= 6.82D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00059 0.00358 0.00518 0.00535 0.02427 Eigenvalues --- 0.05648 0.05844 0.05878 0.07203 0.07567 Eigenvalues --- 0.07693 0.10024 0.12991 0.14319 0.15729 Eigenvalues --- 0.16487 0.16530 0.17076 0.17487 0.19420 Eigenvalues --- 0.19912 0.23216 0.25139 0.28891 0.31007 Eigenvalues --- 0.32791 0.35190 0.35672 0.35852 0.36077 Eigenvalues --- 0.36315 0.36417 0.37189 0.38914 0.43106 Eigenvalues --- 0.47006 0.49978 0.549531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.01153713D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.71661 0.27044 0.00089 0.01205 Iteration 1 RMS(Cart)= 0.00299494 RMS(Int)= 0.00000638 Iteration 2 RMS(Cart)= 0.00000667 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65403 0.00003 -0.00010 0.00014 0.00004 2.65407 R2 2.86730 0.00248 0.00010 -0.00110 -0.00099 2.86630 R3 2.84953 -0.00001 -0.00005 0.00000 -0.00005 2.84949 R4 2.67096 0.00736 0.00039 0.00041 0.00080 2.67176 R5 1.82980 0.00002 0.00002 -0.00001 0.00002 1.82981 R6 1.90480 0.00004 0.00000 0.00006 0.00006 1.90486 R7 2.80097 0.00001 0.00020 -0.00012 0.00008 2.80104 R8 2.61368 0.05277 0.00000 0.00000 0.00000 2.61368 R9 2.04299 -0.00002 -0.00003 -0.00005 -0.00008 2.04291 R10 2.04397 0.00001 -0.00003 0.00005 0.00002 2.04399 R11 2.04431 0.00000 0.00001 -0.00002 0.00000 2.04430 R12 2.04347 0.00005 -0.00006 0.00021 0.00014 2.04362 R13 2.04329 -0.00001 -0.00003 -0.00001 -0.00004 2.04325 R14 2.03883 -0.00006 0.00013 -0.00022 -0.00008 2.03875 R15 2.04318 -0.00372 -0.00056 -0.00044 -0.00100 2.04219 A1 1.94537 -0.00132 0.00093 0.00023 0.00116 1.94653 A2 1.92487 0.00212 -0.00020 -0.00019 -0.00038 1.92449 A3 1.96436 -0.00147 0.00005 -0.00021 -0.00015 1.96420 A4 1.97948 -0.00313 -0.00056 0.00057 0.00000 1.97948 A5 1.60963 0.00694 -0.00021 0.00003 -0.00017 1.60946 A6 2.02199 -0.00287 0.00004 -0.00036 -0.00031 2.02168 A7 1.88633 -0.00004 0.00008 -0.00014 -0.00005 1.88627 A8 1.96300 -0.00001 0.00097 -0.00067 0.00030 1.96331 A9 2.03747 0.00004 -0.00092 0.00075 -0.00018 2.03729 A10 1.93573 -0.00002 -0.00001 -0.00021 -0.00022 1.93550 A11 1.89542 -0.00001 -0.00009 -0.00011 -0.00019 1.89523 A12 1.91815 -0.00001 -0.00001 0.00003 0.00002 1.91817 A13 1.92720 0.00000 -0.00007 0.00005 -0.00001 1.92718 A14 1.89678 0.00001 0.00012 -0.00006 0.00006 1.89684 A15 1.90030 0.00001 0.00002 0.00007 0.00009 1.90039 A16 1.92538 0.00001 0.00003 0.00000 0.00004 1.92541 A17 1.95820 0.00007 -0.00005 0.00036 0.00031 1.95851 A18 1.89173 -0.00005 0.00004 -0.00028 -0.00024 1.89149 A19 1.90404 -0.00002 -0.00022 0.00009 -0.00013 1.90391 A20 1.91812 -0.00003 0.00015 -0.00034 -0.00019 1.91793 A21 1.89424 -0.00002 0.00019 -0.00010 0.00009 1.89433 A22 1.89661 0.00004 -0.00011 0.00027 0.00016 1.89677 A23 1.41891 0.01360 -0.00012 -0.00012 -0.00024 1.41868 D1 1.69827 0.00341 -0.00445 -0.00181 -0.00626 1.69201 D2 -2.36990 -0.00008 -0.00464 -0.00104 -0.00568 -2.37558 D3 -0.08247 -0.00345 -0.00470 -0.00187 -0.00657 -0.08905 D4 2.27617 -0.00063 -0.00822 0.00312 -0.00510 2.27107 D5 0.00979 -0.00064 -0.00829 0.00338 -0.00491 0.00488 D6 0.09125 0.00005 -0.00826 0.00274 -0.00552 0.08572 D7 -2.17514 0.00005 -0.00833 0.00300 -0.00533 -2.18046 D8 -1.99434 0.00059 -0.00805 0.00296 -0.00508 -1.99943 D9 2.02246 0.00059 -0.00811 0.00322 -0.00489 2.01757 D10 1.11219 -0.00005 0.00071 -0.00107 -0.00036 1.11183 D11 -3.09820 -0.00006 0.00080 -0.00119 -0.00039 -3.09859 D12 -0.97023 -0.00006 0.00078 -0.00113 -0.00034 -0.97057 D13 -2.97512 -0.00252 0.00136 -0.00048 0.00088 -2.97424 D14 -0.90232 -0.00253 0.00144 -0.00060 0.00085 -0.90147 D15 1.22566 -0.00253 0.00143 -0.00054 0.00089 1.22655 D16 -1.14456 0.00258 0.00078 -0.00029 0.00049 -1.14408 D17 0.92823 0.00257 0.00087 -0.00041 0.00046 0.92869 D18 3.05621 0.00257 0.00085 -0.00035 0.00050 3.05671 D19 1.99852 0.00086 0.00449 -0.00118 0.00330 2.00182 D20 0.00242 -0.00063 0.00355 -0.00141 0.00214 0.00455 D21 -2.04722 -0.00011 0.00429 -0.00197 0.00232 -2.04490 D22 1.02748 0.00003 0.00043 0.00207 0.00250 1.02998 D23 -3.13449 0.00001 0.00060 0.00169 0.00229 -3.13219 D24 -1.07212 0.00002 0.00037 0.00191 0.00228 -1.06984 D25 -1.25173 0.00002 -0.00012 0.00256 0.00245 -1.24928 D26 0.86949 0.00000 0.00006 0.00218 0.00224 0.87173 D27 2.93185 0.00001 -0.00017 0.00240 0.00222 2.93407 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.009762 0.001800 NO RMS Displacement 0.002996 0.001200 NO Predicted change in Energy=-8.835356D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539678 0.117519 -0.121496 2 8 0 -0.326302 1.031179 0.923610 3 7 0 0.751790 -0.556511 -0.543893 4 1 0 0.666011 -1.559818 -0.589700 5 6 0 -1.629874 -0.855698 0.250029 6 1 0 -2.553945 -0.308009 0.371770 7 1 0 -1.759561 -1.582653 -0.540316 8 1 0 -1.391615 -1.351839 1.181354 9 6 0 1.979235 -0.163725 0.188332 10 1 0 1.901340 -0.355954 1.249690 11 1 0 2.813352 -0.713808 -0.224877 12 1 0 2.154673 0.890767 0.042712 13 8 0 -0.682556 0.753104 -1.376306 14 1 0 0.237480 0.219211 -1.566981 15 1 0 -0.242345 1.915150 0.537418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404475 0.000000 3 N 1.516781 2.415907 0.000000 4 H 2.118103 3.160389 1.008008 0.000000 5 C 1.507883 2.390254 2.528270 2.544016 0.000000 6 H 2.116993 2.657131 3.439197 3.586024 1.081061 7 H 2.134035 3.321058 2.712906 2.426182 1.081631 8 H 2.140614 2.622995 2.864125 2.722814 1.081799 9 C 2.553432 2.698876 1.482247 2.068567 3.675364 10 H 2.839524 2.644401 2.139773 2.521643 3.703854 11 H 3.456097 3.771132 2.092021 2.336644 4.470786 12 H 2.807919 2.636463 2.099239 2.936227 4.173239 13 O 1.413835 2.343897 2.113137 2.790517 2.476009 14 H 1.644306 2.679587 1.383101 2.074526 2.818504 15 H 1.937537 0.968296 2.875177 3.764426 3.112142 6 7 8 9 10 6 H 0.000000 7 H 1.757175 0.000000 8 H 1.759551 1.775614 0.000000 9 C 4.539184 4.064834 3.709494 0.000000 10 H 4.541212 4.255714 3.440931 1.081435 0.000000 11 H 5.415584 4.665397 4.479545 1.081242 1.770361 12 H 4.869952 4.666793 4.347638 1.078860 1.753650 13 O 2.771972 2.704548 3.387503 3.220838 3.847386 14 H 3.439298 2.879049 3.560266 2.502294 3.321578 15 H 3.211443 3.962079 3.522597 3.062516 3.203222 11 12 13 14 15 11 H 0.000000 12 H 1.755029 0.000000 13 O 3.962196 3.175285 0.000000 14 H 3.050719 2.591858 1.080678 0.000000 15 H 4.102414 2.653261 2.281770 2.744984 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.498116 -0.063089 0.033731 2 8 0 -0.258375 -1.328128 -0.527295 3 7 0 0.784226 0.734139 0.177435 4 1 0 0.704498 1.664427 -0.202417 5 6 0 -1.568660 0.659126 -0.744761 6 1 0 -2.492436 0.104584 -0.656366 7 1 0 -1.718034 1.648725 -0.334508 8 1 0 -1.297185 0.722859 -1.790002 9 6 0 2.031407 0.079633 -0.284321 10 1 0 1.988777 -0.189139 -1.330956 11 1 0 2.856014 0.757406 -0.111888 12 1 0 2.194271 -0.816693 0.293617 13 8 0 -0.685598 -0.117911 1.434008 14 1 0 0.231846 0.452837 1.413847 15 1 0 -0.193335 -1.969693 0.195034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7811376 2.8304932 2.7627343 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3996983018 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.07D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003316 -0.000651 -0.000275 Ang= 0.39 deg. Keep R1 ints in memory in canonical form, NReq=4322897. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.170103447 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107105 0.000016331 0.000083014 2 8 -0.000016975 -0.000022129 -0.000006650 3 7 0.022450619 -0.033946945 0.044774235 4 1 0.000011588 -0.000002678 -0.000016349 5 6 -0.000010095 0.000000282 -0.000006784 6 1 0.000003520 0.000001794 -0.000001727 7 1 0.000003092 0.000007879 -0.000010518 8 1 0.000001472 -0.000004092 0.000001006 9 6 -0.000025049 0.000005811 -0.000003950 10 1 0.000008856 0.000000986 0.000000092 11 1 -0.000001690 0.000000166 -0.000007055 12 1 0.000001468 -0.000000313 0.000008979 13 8 0.000022680 -0.000031400 -0.000089976 14 1 -0.022558548 0.033969342 -0.044711737 15 1 0.000001959 0.000004964 -0.000012580 ------------------------------------------------------------------- Cartesian Forces: Max 0.044774235 RMS 0.012756813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052913595 RMS 0.007017758 Search for a local minimum. Step number 6 out of a maximum of 100 on scan point 11 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.02D-06 DEPred=-8.84D-07 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 2.0126D+00 5.4909D-02 Trust test= 1.16D+00 RLast= 1.83D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00339 0.00508 0.00570 0.02429 Eigenvalues --- 0.05497 0.05755 0.05866 0.06501 0.07566 Eigenvalues --- 0.07731 0.10226 0.13104 0.14275 0.15704 Eigenvalues --- 0.16395 0.16530 0.17043 0.17427 0.19336 Eigenvalues --- 0.19612 0.23107 0.24487 0.28010 0.30706 Eigenvalues --- 0.32692 0.35244 0.35544 0.35824 0.35990 Eigenvalues --- 0.36293 0.36416 0.37128 0.38270 0.43358 Eigenvalues --- 0.47017 0.49889 0.549551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.01277798D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.30998 -0.20531 -0.10429 0.00819 -0.00858 Iteration 1 RMS(Cart)= 0.00199888 RMS(Int)= 0.00000443 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000394 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000394 Iteration 1 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65407 -0.00003 0.00005 -0.00009 -0.00004 2.65403 R2 2.86630 0.00269 -0.00031 -0.00001 -0.00033 2.86597 R3 2.84949 -0.00001 0.00000 -0.00001 -0.00001 2.84947 R4 2.67176 0.00723 0.00007 0.00011 0.00017 2.67193 R5 1.82981 0.00001 0.00000 0.00003 0.00003 1.82984 R6 1.90486 0.00000 0.00002 -0.00001 0.00001 1.90487 R7 2.80104 -0.00001 -0.00005 -0.00003 -0.00008 2.80096 R8 2.61368 0.05291 0.00000 0.00000 0.00000 2.61368 R9 2.04291 0.00000 -0.00001 0.00000 -0.00001 2.04290 R10 2.04399 0.00000 0.00002 0.00000 0.00002 2.04400 R11 2.04430 0.00000 -0.00001 0.00001 0.00001 2.04431 R12 2.04362 0.00000 0.00007 -0.00003 0.00004 2.04365 R13 2.04325 0.00000 0.00000 0.00002 0.00001 2.04326 R14 2.03875 0.00000 -0.00008 0.00001 -0.00007 2.03868 R15 2.04219 -0.00359 -0.00006 -0.00019 -0.00024 2.04195 A1 1.94653 -0.00133 -0.00003 -0.00011 -0.00013 1.94640 A2 1.92449 0.00215 -0.00006 0.00013 0.00007 1.92456 A3 1.96420 -0.00149 -0.00006 0.00007 0.00001 1.96421 A4 1.97948 -0.00319 0.00024 0.00006 0.00030 1.97978 A5 1.60946 0.00699 0.00003 0.00005 0.00006 1.60953 A6 2.02168 -0.00287 -0.00009 -0.00023 -0.00031 2.02136 A7 1.88627 -0.00002 -0.00007 -0.00005 -0.00012 1.88615 A8 1.96331 0.00002 -0.00029 0.00014 -0.00015 1.96315 A9 2.03729 -0.00001 0.00036 0.00003 0.00039 2.03768 A10 1.93550 0.00000 -0.00005 0.00012 0.00007 1.93558 A11 1.89523 0.00000 -0.00002 0.00000 -0.00002 1.89520 A12 1.91817 -0.00002 0.00002 -0.00014 -0.00012 1.91805 A13 1.92718 0.00001 0.00002 0.00005 0.00007 1.92725 A14 1.89684 0.00001 -0.00003 0.00001 -0.00003 1.89681 A15 1.90039 0.00000 0.00002 0.00003 0.00005 1.90044 A16 1.92541 0.00001 0.00000 0.00004 0.00004 1.92545 A17 1.95851 0.00001 0.00012 0.00002 0.00014 1.95865 A18 1.89149 -0.00001 -0.00011 0.00002 -0.00009 1.89140 A19 1.90391 0.00001 0.00007 0.00003 0.00010 1.90401 A20 1.91793 0.00000 -0.00012 0.00001 -0.00010 1.91782 A21 1.89433 -0.00001 -0.00005 -0.00005 -0.00010 1.89423 A22 1.89677 0.00000 0.00009 -0.00003 0.00006 1.89683 A23 1.41868 0.01368 0.00000 -0.00014 -0.00017 1.41851 D1 1.69201 0.00348 -0.00035 0.00023 -0.00013 1.69188 D2 -2.37558 -0.00007 -0.00010 0.00032 0.00022 -2.37536 D3 -0.08905 -0.00342 -0.00034 0.00019 -0.00015 -0.08919 D4 2.27107 -0.00064 0.00213 0.00157 0.00370 2.27477 D5 0.00488 -0.00064 0.00215 0.00122 0.00337 0.00825 D6 0.08572 0.00006 0.00204 0.00143 0.00348 0.08920 D7 -2.18046 0.00006 0.00207 0.00109 0.00315 -2.17731 D8 -1.99943 0.00059 0.00207 0.00165 0.00371 -1.99572 D9 2.01757 0.00059 0.00209 0.00130 0.00339 2.02096 D10 1.11183 -0.00004 -0.00043 -0.00038 -0.00081 1.11102 D11 -3.09859 -0.00004 -0.00047 -0.00046 -0.00092 -3.09952 D12 -0.97057 -0.00004 -0.00045 -0.00046 -0.00090 -0.97147 D13 -2.97424 -0.00254 -0.00033 -0.00038 -0.00070 -2.97494 D14 -0.90147 -0.00255 -0.00037 -0.00045 -0.00082 -0.90229 D15 1.22655 -0.00255 -0.00035 -0.00045 -0.00079 1.22576 D16 -1.14408 0.00258 -0.00020 -0.00041 -0.00062 -1.14469 D17 0.92869 0.00258 -0.00024 -0.00048 -0.00073 0.92796 D18 3.05671 0.00258 -0.00022 -0.00048 -0.00071 3.05601 D19 2.00182 0.00082 -0.00096 -0.00041 -0.00136 2.00045 D20 0.00455 -0.00066 -0.00092 -0.00033 -0.00125 0.00330 D21 -2.04490 -0.00010 -0.00119 -0.00036 -0.00154 -2.04644 D22 1.02998 0.00001 0.00047 0.00071 0.00118 1.03116 D23 -3.13219 0.00001 0.00033 0.00075 0.00108 -3.13111 D24 -1.06984 0.00001 0.00041 0.00074 0.00115 -1.06869 D25 -1.24928 0.00000 0.00061 0.00035 0.00097 -1.24832 D26 0.87173 0.00000 0.00047 0.00040 0.00087 0.87259 D27 2.93407 0.00000 0.00056 0.00039 0.00094 2.93502 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.008004 0.001800 NO RMS Displacement 0.001999 0.001200 NO Predicted change in Energy=-1.127493D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539666 0.117779 -0.122034 2 8 0 -0.326342 1.032612 0.922026 3 7 0 0.752012 -0.555474 -0.544406 4 1 0 0.665975 -1.558660 -0.592422 5 6 0 -1.629189 -0.855663 0.250850 6 1 0 -2.553326 -0.308228 0.373190 7 1 0 -1.759315 -1.582859 -0.539213 8 1 0 -1.389952 -1.351459 1.182113 9 6 0 1.979054 -0.164518 0.189391 10 1 0 1.900961 -0.359805 1.250197 11 1 0 2.813393 -0.713304 -0.225111 12 1 0 2.154367 0.890392 0.046947 13 8 0 -0.683868 0.752050 -1.377456 14 1 0 0.237118 0.219831 -1.567517 15 1 0 -0.243216 1.916220 0.534792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404454 0.000000 3 N 1.516608 2.415634 0.000000 4 H 2.117849 3.161161 1.008013 0.000000 5 C 1.507877 2.390287 2.528372 2.544228 0.000000 6 H 2.116968 2.656789 3.439240 3.586068 1.081055 7 H 2.133951 3.321042 2.713357 2.425994 1.081640 8 H 2.140664 2.623490 2.863995 2.723737 1.081803 9 C 2.553552 2.699024 1.482207 2.068585 3.674355 10 H 2.840381 2.647149 2.139852 2.521446 3.702233 11 H 3.456057 3.771218 2.091925 2.336867 4.470273 12 H 2.807722 2.634371 2.099245 2.936318 4.172000 13 O 1.413923 2.343963 2.113135 2.788859 2.475834 14 H 1.644149 2.678792 1.383101 2.073103 2.818909 15 H 1.937446 0.968310 2.874790 3.764576 3.112054 6 7 8 9 10 6 H 0.000000 7 H 1.757161 0.000000 8 H 1.759580 1.775651 0.000000 9 C 4.538381 4.064229 3.707361 0.000000 10 H 4.540095 4.253876 3.437749 1.081455 0.000000 11 H 5.415138 4.665237 4.478351 1.081249 1.770318 12 H 4.868829 4.666633 4.344732 1.078823 1.753573 13 O 2.771972 2.703893 3.387432 3.222772 3.849951 14 H 3.439734 2.879730 3.560445 2.503755 3.323230 15 H 3.211058 3.961767 3.523031 3.063863 3.207739 11 12 13 14 15 11 H 0.000000 12 H 1.755042 0.000000 13 O 3.963079 3.178623 0.000000 14 H 3.051227 2.594608 1.080553 0.000000 15 H 4.103012 2.653059 2.281701 2.743749 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.498044 -0.063082 0.033433 2 8 0 -0.258230 -1.327408 -0.529112 3 7 0 0.784569 0.732771 0.180478 4 1 0 0.705035 1.664828 -0.195070 5 6 0 -1.567066 0.660963 -0.745441 6 1 0 -2.491084 0.106399 -0.659836 7 1 0 -1.716975 1.649672 -0.333216 8 1 0 -1.293747 0.726954 -1.790065 9 6 0 2.031640 0.080139 -0.284089 10 1 0 1.989612 -0.183006 -1.332199 11 1 0 2.856430 0.756646 -0.107573 12 1 0 2.193799 -0.819361 0.289029 13 8 0 -0.688017 -0.119908 1.433383 14 1 0 0.230531 0.448904 1.415561 15 1 0 -0.194790 -1.970029 0.192440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7802111 2.8303903 2.7626816 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3972152410 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.07D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000963 0.000428 0.000155 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=4322897. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.170103575 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027130 0.000004137 0.000051529 2 8 0.000002280 -0.000004454 -0.000012109 3 7 0.022538476 -0.033922188 0.044769623 4 1 -0.000000675 0.000001024 0.000004390 5 6 0.000001506 -0.000009968 -0.000004006 6 1 0.000000993 0.000000865 0.000003038 7 1 0.000004350 0.000005163 0.000001719 8 1 -0.000004078 -0.000003523 0.000000777 9 6 -0.000006673 0.000001052 -0.000014578 10 1 -0.000001706 -0.000004499 0.000003262 11 1 0.000001253 -0.000000204 0.000002639 12 1 -0.000000052 0.000000248 0.000000542 13 8 0.000033077 -0.000013213 -0.000017057 14 1 -0.022543029 0.033943255 -0.044791322 15 1 0.000001408 0.000002307 0.000001554 ------------------------------------------------------------------- Cartesian Forces: Max 0.044791322 RMS 0.012762460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052949728 RMS 0.007022604 Search for a local minimum. Step number 7 out of a maximum of 100 on scan point 11 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -1.28D-07 DEPred=-1.13D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 9.54D-03 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00061 0.00331 0.00496 0.00568 0.02477 Eigenvalues --- 0.05636 0.05670 0.05879 0.06318 0.07567 Eigenvalues --- 0.07742 0.10148 0.13102 0.14472 0.15734 Eigenvalues --- 0.16383 0.16573 0.17188 0.17460 0.19283 Eigenvalues --- 0.20077 0.23147 0.23927 0.27867 0.31534 Eigenvalues --- 0.32829 0.35291 0.35421 0.35861 0.36029 Eigenvalues --- 0.36300 0.36446 0.37228 0.37861 0.43514 Eigenvalues --- 0.47319 0.50209 0.549921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.01375038D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.91372 0.13710 -0.04232 -0.00641 -0.00210 Iteration 1 RMS(Cart)= 0.00036408 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000235 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65403 -0.00001 0.00001 -0.00005 -0.00005 2.65399 R2 2.86597 0.00273 -0.00003 0.00001 -0.00002 2.86596 R3 2.84947 0.00000 0.00000 0.00000 0.00000 2.84947 R4 2.67193 0.00720 0.00002 0.00006 0.00007 2.67200 R5 1.82984 0.00000 0.00000 0.00000 0.00000 1.82984 R6 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 R7 2.80096 -0.00001 0.00000 -0.00001 -0.00001 2.80096 R8 2.61368 0.05295 0.00000 0.00000 0.00000 2.61368 R9 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R10 2.04400 -0.00001 0.00000 -0.00001 -0.00001 2.04399 R11 2.04431 0.00000 0.00000 0.00001 0.00000 2.04432 R12 2.04365 0.00000 0.00001 0.00000 0.00001 2.04366 R13 2.04326 0.00000 0.00000 0.00000 0.00000 2.04326 R14 2.03868 0.00000 0.00000 0.00001 0.00001 2.03869 R15 2.04195 -0.00352 -0.00002 -0.00007 -0.00008 2.04187 A1 1.94640 -0.00134 0.00005 0.00003 0.00008 1.94648 A2 1.92456 0.00215 -0.00002 0.00009 0.00007 1.92462 A3 1.96421 -0.00150 -0.00001 0.00000 -0.00001 1.96420 A4 1.97978 -0.00318 -0.00001 -0.00005 -0.00006 1.97972 A5 1.60953 0.00697 -0.00001 -0.00006 -0.00008 1.60945 A6 2.02136 -0.00284 0.00001 -0.00003 -0.00002 2.02134 A7 1.88615 0.00000 0.00001 0.00002 0.00003 1.88618 A8 1.96315 0.00000 0.00000 0.00005 0.00005 1.96320 A9 2.03768 0.00000 -0.00002 -0.00005 -0.00007 2.03761 A10 1.93558 0.00000 -0.00002 -0.00001 -0.00003 1.93554 A11 1.89520 0.00000 -0.00001 0.00000 -0.00001 1.89520 A12 1.91805 -0.00001 0.00001 -0.00007 -0.00006 1.91799 A13 1.92725 0.00001 0.00000 0.00005 0.00005 1.92730 A14 1.89681 0.00000 0.00000 0.00002 0.00002 1.89683 A15 1.90044 0.00000 0.00000 -0.00001 -0.00001 1.90044 A16 1.92545 0.00000 0.00000 0.00001 0.00000 1.92546 A17 1.95865 -0.00001 0.00000 -0.00003 -0.00003 1.95862 A18 1.89140 0.00000 0.00000 0.00002 0.00002 1.89143 A19 1.90401 0.00000 -0.00001 0.00001 0.00000 1.90401 A20 1.91782 0.00000 -0.00001 0.00000 -0.00001 1.91781 A21 1.89423 0.00000 0.00001 0.00001 0.00002 1.89425 A22 1.89683 0.00000 0.00001 0.00000 0.00000 1.89683 A23 1.41851 0.01376 0.00000 0.00007 0.00006 1.41856 D1 1.69188 0.00347 -0.00018 0.00005 -0.00013 1.69175 D2 -2.37536 -0.00008 -0.00018 0.00008 -0.00010 -2.37546 D3 -0.08919 -0.00340 -0.00019 0.00011 -0.00008 -0.08927 D4 2.27477 -0.00064 -0.00040 -0.00029 -0.00069 2.27408 D5 0.00825 -0.00064 -0.00035 -0.00027 -0.00062 0.00763 D6 0.08920 0.00007 -0.00041 -0.00039 -0.00080 0.08841 D7 -2.17731 0.00007 -0.00035 -0.00038 -0.00073 -2.17804 D8 -1.99572 0.00057 -0.00041 -0.00031 -0.00072 -1.99644 D9 2.02096 0.00057 -0.00035 -0.00030 -0.00065 2.02030 D10 1.11102 -0.00003 0.00004 -0.00013 -0.00010 1.11092 D11 -3.09952 -0.00003 0.00004 -0.00015 -0.00011 -3.09962 D12 -0.97147 -0.00003 0.00004 -0.00016 -0.00011 -0.97158 D13 -2.97494 -0.00255 0.00007 -0.00006 0.00002 -2.97492 D14 -0.90229 -0.00255 0.00008 -0.00008 0.00001 -0.90228 D15 1.22576 -0.00255 0.00008 -0.00008 0.00000 1.22576 D16 -1.14469 0.00258 0.00006 -0.00018 -0.00012 -1.14482 D17 0.92796 0.00258 0.00007 -0.00020 -0.00014 0.92783 D18 3.05601 0.00258 0.00007 -0.00021 -0.00014 3.05587 D19 2.00045 0.00081 0.00019 0.00009 0.00028 2.00073 D20 0.00330 -0.00066 0.00015 0.00008 0.00023 0.00353 D21 -2.04644 -0.00010 0.00017 0.00018 0.00035 -2.04609 D22 1.03116 0.00000 0.00004 0.00018 0.00021 1.03137 D23 -3.13111 0.00000 0.00003 0.00017 0.00019 -3.13092 D24 -1.06869 0.00000 0.00003 0.00018 0.00021 -1.06848 D25 -1.24832 0.00000 0.00008 0.00016 0.00024 -1.24808 D26 0.87259 0.00000 0.00008 0.00015 0.00022 0.87282 D27 2.93502 0.00000 0.00008 0.00016 0.00024 2.93526 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001328 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-4.879093D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4045 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5166 -DE/DX = 0.0027 ! ! R3 R(1,5) 1.5079 -DE/DX = 0.0 ! ! R4 R(1,13) 1.4139 -DE/DX = 0.0072 ! ! R5 R(2,15) 0.9683 -DE/DX = 0.0 ! ! R6 R(3,4) 1.008 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4822 -DE/DX = 0.0 ! ! R8 R(3,14) 1.3831 -DE/DX = 0.0529 ! ! R9 R(5,6) 1.0811 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0816 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0818 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0815 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0812 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0788 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0806 -DE/DX = -0.0035 ! ! A1 A(2,1,3) 111.5202 -DE/DX = -0.0013 ! ! A2 A(2,1,5) 110.269 -DE/DX = 0.0021 ! ! A3 A(2,1,13) 112.5412 -DE/DX = -0.0015 ! ! A4 A(3,1,5) 113.4332 -DE/DX = -0.0032 ! ! A5 A(3,1,13) 92.2191 -DE/DX = 0.007 ! ! A6 A(5,1,13) 115.8155 -DE/DX = -0.0028 ! ! A7 A(1,2,15) 108.0684 -DE/DX = 0.0 ! ! A8 A(1,3,4) 112.4803 -DE/DX = 0.0 ! ! A9 A(1,3,9) 116.7503 -DE/DX = 0.0 ! ! A10 A(4,3,9) 110.9004 -DE/DX = 0.0 ! ! A11 A(1,5,6) 108.5872 -DE/DX = 0.0 ! ! A12 A(1,5,7) 109.8963 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.4235 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.6792 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.8873 -DE/DX = 0.0 ! ! A16 A(7,5,8) 110.3204 -DE/DX = 0.0 ! ! A17 A(3,9,10) 112.2226 -DE/DX = 0.0 ! ! A18 A(3,9,11) 108.3694 -DE/DX = 0.0 ! ! A19 A(3,9,12) 109.0917 -DE/DX = 0.0 ! ! A20 A(10,9,11) 109.8832 -DE/DX = 0.0 ! ! A21 A(10,9,12) 108.5314 -DE/DX = 0.0 ! ! A22 A(11,9,12) 108.6803 -DE/DX = 0.0 ! ! A23 A(1,13,14) 81.2744 -DE/DX = 0.0138 ! ! D1 D(3,1,2,15) 96.9377 -DE/DX = 0.0035 ! ! D2 D(5,1,2,15) -136.0979 -DE/DX = -0.0001 ! ! D3 D(13,1,2,15) -5.1102 -DE/DX = -0.0034 ! ! D4 D(2,1,3,4) 130.3346 -DE/DX = -0.0006 ! ! D5 D(2,1,3,9) 0.473 -DE/DX = -0.0006 ! ! D6 D(5,1,3,4) 5.1109 -DE/DX = 0.0001 ! ! D7 D(5,1,3,9) -124.7507 -DE/DX = 0.0001 ! ! D8 D(13,1,3,4) -114.3461 -DE/DX = 0.0006 ! ! D9 D(13,1,3,9) 115.7923 -DE/DX = 0.0006 ! ! D10 D(2,1,5,6) 63.6565 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) -177.5892 -DE/DX = 0.0 ! ! D12 D(2,1,5,8) -55.6612 -DE/DX = 0.0 ! ! D13 D(3,1,5,6) -170.4515 -DE/DX = -0.0025 ! ! D14 D(3,1,5,7) -51.6973 -DE/DX = -0.0025 ! ! D15 D(3,1,5,8) 70.2307 -DE/DX = -0.0025 ! ! D16 D(13,1,5,6) -65.586 -DE/DX = 0.0026 ! ! D17 D(13,1,5,7) 53.1683 -DE/DX = 0.0026 ! ! D18 D(13,1,5,8) 175.0963 -DE/DX = 0.0026 ! ! D19 D(2,1,13,14) 114.6175 -DE/DX = 0.0008 ! ! D20 D(3,1,13,14) 0.1893 -DE/DX = -0.0007 ! ! D21 D(5,1,13,14) -117.2524 -DE/DX = -0.0001 ! ! D22 D(1,3,9,10) 59.0811 -DE/DX = 0.0 ! ! D23 D(1,3,9,11) -179.3996 -DE/DX = 0.0 ! ! D24 D(1,3,9,12) -61.2315 -DE/DX = 0.0 ! ! D25 D(4,3,9,10) -71.5233 -DE/DX = 0.0 ! ! D26 D(4,3,9,11) 49.996 -DE/DX = 0.0 ! ! D27 D(4,3,9,12) 168.1641 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02100426 RMS(Int)= 0.00834739 Iteration 2 RMS(Cart)= 0.00022560 RMS(Int)= 0.00834347 Iteration 3 RMS(Cart)= 0.00000943 RMS(Int)= 0.00834347 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00834347 Iteration 1 RMS(Cart)= 0.00268638 RMS(Int)= 0.00106965 Iteration 2 RMS(Cart)= 0.00034458 RMS(Int)= 0.00112799 Iteration 3 RMS(Cart)= 0.00004428 RMS(Int)= 0.00114340 Iteration 4 RMS(Cart)= 0.00000569 RMS(Int)= 0.00114550 Iteration 5 RMS(Cart)= 0.00000073 RMS(Int)= 0.00114577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540169 0.115423 -0.123841 2 8 0 -0.332912 1.027282 0.924005 3 7 0 0.748052 -0.547655 -0.553954 4 1 0 0.665800 -1.550840 -0.608251 5 6 0 -1.635609 -0.851435 0.248837 6 1 0 -2.557300 -0.298994 0.367057 7 1 0 -1.767197 -1.580203 -0.539524 8 1 0 -1.401465 -1.345779 1.182166 9 6 0 1.976238 -0.156698 0.177918 10 1 0 1.902870 -0.359499 1.237656 11 1 0 2.811243 -0.699271 -0.243368 12 1 0 2.146755 0.899860 0.041990 13 8 0 -0.657856 0.739021 -1.372019 14 1 0 0.264865 0.176003 -1.496928 15 1 0 -0.245309 1.911696 0.539604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404430 0.000000 3 N 1.511352 2.415217 0.000000 4 H 2.113161 3.161004 1.008015 0.000000 5 C 1.507876 2.383789 2.533495 2.553479 0.000000 6 H 2.116964 2.648981 3.440268 3.592592 1.081055 7 H 2.133902 3.316333 2.718978 2.434145 1.081633 8 H 2.140700 2.615316 2.876028 2.742486 1.081805 9 C 2.549003 2.700116 1.482203 2.068560 3.678740 10 H 2.836840 2.649577 2.139830 2.521310 3.706831 11 H 3.451083 3.772195 2.091939 2.336928 4.476596 12 H 2.803998 2.634945 2.099242 2.936319 4.173259 13 O 1.400240 2.336752 2.073967 2.752975 2.472392 14 H 1.592834 2.634944 1.283101 1.983048 2.777611 15 H 1.937446 0.968311 2.868979 3.759900 3.106827 6 7 8 9 10 6 H 0.000000 7 H 1.757170 0.000000 8 H 1.759578 1.775648 0.000000 9 C 4.539712 4.068709 3.719047 0.000000 10 H 4.544746 4.256510 3.448834 1.081460 0.000000 11 H 5.417941 4.671815 4.494110 1.081249 1.770316 12 H 4.865290 4.669891 4.351179 1.078826 1.753591 13 O 2.776643 2.702311 3.379823 3.184818 3.817651 14 H 3.415358 2.851343 3.502859 2.417560 3.232301 15 H 3.203471 3.959042 3.515783 3.056852 3.203166 11 12 13 14 15 11 H 0.000000 12 H 1.755047 0.000000 13 O 3.921375 3.145017 0.000000 14 H 2.970111 2.536483 1.088120 0.000000 15 H 4.095449 2.644504 2.280277 2.724036 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.499128 -0.056087 0.048932 2 8 0 -0.271873 -1.386262 -0.340184 3 7 0 0.780606 0.747514 0.075219 4 1 0 0.697232 1.621461 -0.420120 5 6 0 -1.587378 0.547077 -0.802886 6 1 0 -2.506594 0.008307 -0.619997 7 1 0 -1.734020 1.584111 -0.532727 8 1 0 -1.335568 0.464076 -1.851698 9 6 0 2.022538 0.036935 -0.311574 10 1 0 1.969328 -0.362988 -1.314961 11 1 0 2.849318 0.729532 -0.235131 12 1 0 2.190548 -0.778753 0.374205 13 8 0 -0.640479 0.088549 1.434491 14 1 0 0.279639 0.639844 1.251564 15 1 0 -0.191508 -1.924035 0.461046 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8264966 2.8543995 2.7712134 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.4824749680 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.06D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997526 0.069817 -0.008252 0.000021 Ang= 8.06 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.156973525 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011915913 0.004724260 0.009769331 2 8 0.001655430 -0.000515218 0.001552018 3 7 0.034780413 -0.048193845 0.057651420 4 1 0.000664520 -0.000316192 -0.000647964 5 6 0.001289269 -0.001790375 0.000193269 6 1 0.000421718 0.000274575 -0.000163804 7 1 -0.000169370 -0.000148646 -0.000057332 8 1 -0.000281000 -0.000234986 0.000142419 9 6 0.002046296 -0.000056082 -0.000240986 10 1 -0.000755799 -0.000154686 -0.000509310 11 1 0.000001612 0.000087025 0.000086896 12 1 -0.000418288 -0.000102636 -0.000192265 13 8 -0.021859332 0.015475170 -0.003484418 14 1 -0.005322525 0.031102059 -0.063592665 15 1 -0.000137033 -0.000150424 -0.000506610 ------------------------------------------------------------------- Cartesian Forces: Max 0.063592665 RMS 0.016932751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069318198 RMS 0.009998903 Search for a local minimum. Step number 1 out of a maximum of 100 on scan point 12 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00061 0.00331 0.00496 0.00568 0.02478 Eigenvalues --- 0.05632 0.05667 0.05878 0.06319 0.07567 Eigenvalues --- 0.07741 0.10166 0.13104 0.14481 0.15740 Eigenvalues --- 0.16385 0.16572 0.17177 0.17473 0.19295 Eigenvalues --- 0.20085 0.23177 0.23860 0.27877 0.31528 Eigenvalues --- 0.32838 0.35291 0.35416 0.35862 0.36028 Eigenvalues --- 0.36298 0.36448 0.37222 0.37844 0.43535 Eigenvalues --- 0.47319 0.50211 0.549951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.64558027D-03 EMin= 6.09508543D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02145829 RMS(Int)= 0.00024589 Iteration 2 RMS(Cart)= 0.00027051 RMS(Int)= 0.00011769 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00011769 Iteration 1 RMS(Cart)= 0.00002957 RMS(Int)= 0.00001134 Iteration 2 RMS(Cart)= 0.00000355 RMS(Int)= 0.00001192 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00001207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65399 0.00057 0.00000 0.00047 0.00047 2.65446 R2 2.85604 0.01146 0.00000 0.05354 0.05344 2.90948 R3 2.84947 0.00033 0.00000 -0.00026 -0.00026 2.84921 R4 2.64607 0.01780 0.00000 0.00576 0.00548 2.65155 R5 1.82984 0.00005 0.00000 0.00022 0.00022 1.83006 R6 1.90487 0.00030 0.00000 0.00086 0.00086 1.90573 R7 2.80096 0.00024 0.00000 0.00036 0.00036 2.80132 R8 2.42471 0.06932 0.00000 0.00000 0.00000 2.42471 R9 2.04290 -0.00024 0.00000 0.00036 0.00036 2.04325 R10 2.04399 0.00016 0.00000 0.00049 0.00049 2.04448 R11 2.04432 0.00017 0.00000 -0.00049 -0.00049 2.04383 R12 2.04366 -0.00042 0.00000 -0.00121 -0.00121 2.04246 R13 2.04327 -0.00008 0.00000 -0.00005 -0.00005 2.04321 R14 2.03869 -0.00014 0.00000 -0.00037 -0.00037 2.03831 R15 2.05625 0.02321 0.00000 0.10372 0.10387 2.16011 A1 1.95131 -0.00193 0.00000 -0.01868 -0.01871 1.93261 A2 1.91678 0.00330 0.00000 0.00622 0.00573 1.92251 A3 1.96961 -0.00154 0.00000 0.00903 0.00898 1.97859 A4 1.99133 -0.00500 0.00000 -0.01688 -0.01683 1.97450 A5 1.58414 0.00821 0.00000 0.00585 0.00573 1.58987 A6 2.03177 -0.00300 0.00000 0.01195 0.01200 2.04377 A7 1.88618 -0.00099 0.00000 -0.00485 -0.00485 1.88133 A8 1.96320 0.00036 0.00000 -0.00142 -0.00143 1.96177 A9 2.03761 0.00081 0.00000 0.00123 0.00122 2.03883 A10 1.93554 -0.00058 0.00000 0.00384 0.00384 1.93939 A11 1.89520 -0.00086 0.00000 -0.00263 -0.00263 1.89257 A12 1.91799 0.00026 0.00000 0.00405 0.00405 1.92204 A13 1.92730 0.00062 0.00000 0.00076 0.00075 1.92805 A14 1.89683 0.00015 0.00000 -0.00280 -0.00279 1.89404 A15 1.90044 0.00007 0.00000 -0.00038 -0.00038 1.90006 A16 1.92546 -0.00026 0.00000 0.00083 0.00082 1.92628 A17 1.95862 -0.00118 0.00000 -0.00792 -0.00794 1.95069 A18 1.89143 0.00051 0.00000 0.00588 0.00589 1.89732 A19 1.90401 -0.00049 0.00000 -0.00433 -0.00434 1.89966 A20 1.91781 0.00039 0.00000 0.00278 0.00279 1.92061 A21 1.89425 0.00059 0.00000 0.00129 0.00126 1.89551 A22 1.89683 0.00021 0.00000 0.00251 0.00251 1.89935 A23 1.37007 0.02224 0.00000 0.00830 0.00774 1.37782 D1 1.67912 0.00456 0.00000 0.01430 0.01414 1.69326 D2 -2.37520 -0.00094 0.00000 -0.01742 -0.01745 -2.39265 D3 -0.07690 -0.00349 0.00000 0.01237 0.01255 -0.06434 D4 2.27643 -0.00079 0.00000 0.02079 0.02096 2.29739 D5 0.00999 -0.00107 0.00000 0.01537 0.01554 0.02553 D6 0.08813 0.00037 0.00000 0.04153 0.04139 0.12952 D7 -2.17831 0.00009 0.00000 0.03611 0.03597 -2.14234 D8 -1.99852 0.00081 0.00000 0.02953 0.02950 -1.96903 D9 2.01822 0.00053 0.00000 0.02411 0.02408 2.04230 D10 1.11105 0.00073 0.00000 0.02655 0.02661 1.13765 D11 -3.09950 0.00055 0.00000 0.02395 0.02400 -3.07550 D12 -0.97146 0.00080 0.00000 0.02819 0.02824 -0.94322 D13 -2.96571 -0.00304 0.00000 -0.00657 -0.00646 -2.97216 D14 -0.89306 -0.00323 0.00000 -0.00917 -0.00906 -0.90213 D15 1.23498 -0.00298 0.00000 -0.00494 -0.00482 1.23015 D16 -1.15416 0.00244 0.00000 -0.00274 -0.00290 -1.15706 D17 0.91848 0.00226 0.00000 -0.00534 -0.00550 0.91298 D18 3.04652 0.00251 0.00000 -0.00110 -0.00126 3.04526 D19 1.99767 0.00008 0.00000 -0.02264 -0.02269 1.97499 D20 0.00586 -0.00131 0.00000 -0.00658 -0.00654 -0.00068 D21 -2.04574 0.00061 0.00000 0.00624 0.00625 -2.03949 D22 1.03137 0.00021 0.00000 -0.01440 -0.01437 1.01700 D23 -3.13092 0.00029 0.00000 -0.01196 -0.01196 3.14031 D24 -1.06848 0.00055 0.00000 -0.00802 -0.00803 -1.07652 D25 -1.24808 -0.00050 0.00000 -0.01728 -0.01726 -1.26534 D26 0.87282 -0.00042 0.00000 -0.01484 -0.01484 0.85797 D27 2.93526 -0.00016 0.00000 -0.01091 -0.01092 2.92433 Item Value Threshold Converged? Maximum Force 0.028597 0.000450 NO RMS Force 0.003923 0.000300 NO Maximum Displacement 0.058851 0.001800 NO RMS Displacement 0.021411 0.001200 NO Predicted change in Energy=-1.850358D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559788 0.133196 -0.130592 2 8 0 -0.331512 1.037930 0.919394 3 7 0 0.754683 -0.540655 -0.564813 4 1 0 0.666608 -1.542498 -0.639394 5 6 0 -1.631183 -0.853911 0.258000 6 1 0 -2.561870 -0.317520 0.381270 7 1 0 -1.760007 -1.590477 -0.523900 8 1 0 -1.379521 -1.336931 1.192398 9 6 0 1.977534 -0.166328 0.184856 10 1 0 1.879664 -0.374433 1.240929 11 1 0 2.816044 -0.712682 -0.224338 12 1 0 2.154730 0.889966 0.057242 13 8 0 -0.686401 0.754083 -1.382497 14 1 0 0.289818 0.176051 -1.522196 15 1 0 -0.250794 1.923125 0.534988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404680 0.000000 3 N 1.539629 2.423762 0.000000 4 H 2.137961 3.175638 1.008468 0.000000 5 C 1.507737 2.388650 2.543130 2.561116 0.000000 6 H 2.115060 2.664830 3.456065 3.600749 1.081243 7 H 2.136882 3.321479 2.725338 2.429836 1.081893 8 H 2.140920 2.610138 2.876921 2.753973 1.081546 9 C 2.574340 2.705823 1.482394 2.071656 3.674366 10 H 2.844237 2.643379 2.133991 2.524182 3.677241 11 H 3.481457 3.778873 2.096361 2.341141 4.475537 12 H 2.824286 2.635640 2.096130 2.935420 4.173074 13 O 1.403138 2.346320 2.102778 2.767150 2.483846 14 H 1.631021 2.662753 1.283101 1.968431 2.814279 15 H 1.934507 0.968428 2.879368 3.772445 3.113539 6 7 8 9 10 6 H 0.000000 7 H 1.755772 0.000000 8 H 1.759283 1.776157 0.000000 9 C 4.546166 4.061988 3.695304 0.000000 10 H 4.524320 4.223812 3.398683 1.080821 0.000000 11 H 5.426313 4.669101 4.472091 1.081222 1.771504 12 H 4.879480 4.670706 4.328808 1.078630 1.753704 13 O 2.788654 2.717863 3.388634 3.224950 3.839349 14 H 3.463945 2.884267 3.527723 2.424796 3.235043 15 H 3.222606 3.967917 3.512005 3.074712 3.211849 11 12 13 14 15 11 H 0.000000 12 H 1.756447 0.000000 13 O 3.969868 3.187999 0.000000 14 H 2.975920 2.546016 1.143084 0.000000 15 H 4.114554 2.661241 2.287610 2.752550 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515384 -0.064763 0.050084 2 8 0 -0.271089 -1.365074 -0.421760 3 7 0 0.795098 0.738718 0.136748 4 1 0 0.715707 1.650348 -0.287085 5 6 0 -1.566633 0.606292 -0.797166 6 1 0 -2.499598 0.075075 -0.668819 7 1 0 -1.706745 1.629630 -0.475232 8 1 0 -1.287272 0.575132 -1.841545 9 6 0 2.031854 0.050591 -0.304169 10 1 0 1.961894 -0.280912 -1.330515 11 1 0 2.865820 0.729194 -0.189976 12 1 0 2.194846 -0.810149 0.325118 13 8 0 -0.678907 0.000507 1.442132 14 1 0 0.299609 0.576225 1.309111 15 1 0 -0.209003 -1.951758 0.346225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7689790 2.8267014 2.7522049 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.1776158834 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.09D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999516 -0.030411 0.005952 0.002636 Ang= -3.56 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.159182165 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000619242 0.001595909 0.000160397 2 8 -0.000138026 -0.000626328 -0.000638851 3 7 0.021134722 -0.034309235 0.044673285 4 1 0.000167384 -0.000035673 -0.000314836 5 6 0.000032169 -0.000317301 -0.000096769 6 1 0.000111105 0.000113631 0.000087056 7 1 0.000260300 0.000277587 -0.000034539 8 1 -0.000100855 -0.000200156 0.000160886 9 6 0.000659889 0.000740980 -0.000513094 10 1 -0.000242440 -0.000187056 -0.000148095 11 1 -0.000117572 -0.000028586 0.000019908 12 1 0.000008813 -0.000118389 0.000139157 13 8 -0.007425506 0.003982577 0.001256701 14 1 -0.013741080 0.028978741 -0.044549309 15 1 0.000010339 0.000133300 -0.000201898 ------------------------------------------------------------------- Cartesian Forces: Max 0.044673285 RMS 0.012212059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051171294 RMS 0.006850011 Search for a local minimum. Step number 2 out of a maximum of 100 on scan point 12 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.21D-03 DEPred=-1.85D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 2.0126D+00 4.7038D-01 Trust test= 1.19D+00 RLast= 1.57D-01 DXMaxT set to 1.20D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00061 0.00332 0.00497 0.00568 0.02472 Eigenvalues --- 0.05592 0.05678 0.05863 0.06223 0.07612 Eigenvalues --- 0.07728 0.10045 0.13107 0.14469 0.15724 Eigenvalues --- 0.16376 0.16497 0.17009 0.17270 0.18533 Eigenvalues --- 0.20124 0.20821 0.23474 0.26084 0.31267 Eigenvalues --- 0.32735 0.35307 0.35433 0.35864 0.36067 Eigenvalues --- 0.36300 0.36404 0.37207 0.38659 0.43969 Eigenvalues --- 0.46429 0.49783 0.549861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.41781942D-04 EMin= 6.12143671D-04 Quartic linear search produced a step of 0.44855. Iteration 1 RMS(Cart)= 0.10623029 RMS(Int)= 0.01997104 Iteration 2 RMS(Cart)= 0.03552286 RMS(Int)= 0.00077703 Iteration 3 RMS(Cart)= 0.00071218 RMS(Int)= 0.00054754 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00054754 Iteration 1 RMS(Cart)= 0.00016911 RMS(Int)= 0.00006285 Iteration 2 RMS(Cart)= 0.00001958 RMS(Int)= 0.00006599 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00006673 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00006682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65446 -0.00097 0.00021 -0.00145 -0.00124 2.65322 R2 2.90948 0.00337 0.02397 -0.00530 0.01810 2.92757 R3 2.84921 -0.00010 -0.00012 -0.00020 -0.00032 2.84889 R4 2.65155 0.00673 0.00246 -0.01331 -0.01244 2.63910 R5 1.83006 0.00020 0.00010 0.00092 0.00102 1.83108 R6 1.90573 0.00004 0.00038 0.00038 0.00076 1.90649 R7 2.80132 0.00010 0.00016 -0.00493 -0.00476 2.79655 R8 2.42471 0.05117 0.00000 0.00000 0.00000 2.42471 R9 2.04325 -0.00003 0.00016 0.00015 0.00031 2.04356 R10 2.04448 -0.00020 0.00022 -0.00069 -0.00047 2.04401 R11 2.04383 0.00020 -0.00022 0.00064 0.00042 2.04425 R12 2.04246 -0.00009 -0.00054 0.00278 0.00224 2.04470 R13 2.04321 -0.00008 -0.00002 0.00039 0.00037 2.04358 R14 2.03831 -0.00013 -0.00017 -0.00383 -0.00400 2.03432 R15 2.16011 0.00468 0.04659 0.00798 0.05538 2.21549 A1 1.93261 -0.00104 -0.00839 -0.02091 -0.02911 1.90350 A2 1.92251 0.00245 0.00257 -0.00247 -0.00063 1.92188 A3 1.97859 -0.00175 0.00403 -0.00160 0.00272 1.98130 A4 1.97450 -0.00402 -0.00755 0.01467 0.00781 1.98230 A5 1.58987 0.00731 0.00257 0.00781 0.00877 1.59865 A6 2.04377 -0.00272 0.00538 0.00282 0.00873 2.05249 A7 1.88133 -0.00024 -0.00218 -0.00116 -0.00333 1.87799 A8 1.96177 0.00010 -0.00064 -0.02388 -0.02465 1.93712 A9 2.03883 0.00031 0.00055 0.02818 0.02873 2.06756 A10 1.93939 -0.00008 0.00172 0.00430 0.00617 1.94555 A11 1.89257 -0.00016 -0.00118 0.00215 0.00097 1.89354 A12 1.92204 -0.00051 0.00182 -0.00557 -0.00376 1.91829 A13 1.92805 0.00038 0.00034 0.00331 0.00365 1.93170 A14 1.89404 0.00027 -0.00125 0.00100 -0.00025 1.89379 A15 1.90006 -0.00006 -0.00017 -0.00116 -0.00133 1.89873 A16 1.92628 0.00007 0.00037 0.00031 0.00068 1.92696 A17 1.95069 -0.00051 -0.00356 -0.00140 -0.00496 1.94572 A18 1.89732 -0.00005 0.00264 -0.00080 0.00182 1.89914 A19 1.89966 0.00028 -0.00195 0.00926 0.00729 1.90695 A20 1.92061 0.00014 0.00125 -0.00762 -0.00637 1.91424 A21 1.89551 0.00011 0.00056 -0.00390 -0.00334 1.89216 A22 1.89935 0.00005 0.00113 0.00484 0.00593 1.90528 A23 1.37782 0.01391 0.00347 -0.00166 -0.00143 1.37638 D1 1.69326 0.00382 0.00634 -0.00400 0.00139 1.69465 D2 -2.39265 -0.00034 -0.00783 -0.00204 -0.00974 -2.40239 D3 -0.06434 -0.00350 0.00563 -0.00182 0.00464 -0.05970 D4 2.29739 -0.00046 0.00940 0.25187 0.26142 2.55882 D5 0.02553 -0.00074 0.00697 0.24238 0.24971 0.27524 D6 0.12952 0.00012 0.01857 0.26034 0.27875 0.40827 D7 -2.14234 -0.00017 0.01614 0.25085 0.26703 -1.87531 D8 -1.96903 0.00056 0.01323 0.24925 0.26218 -1.70684 D9 2.04230 0.00028 0.01080 0.23976 0.25047 2.29276 D10 1.13765 -0.00006 0.01193 -0.01612 -0.00413 1.13352 D11 -3.07550 -0.00012 0.01077 -0.01685 -0.00603 -3.08153 D12 -0.94322 -0.00012 0.01267 -0.01799 -0.00527 -0.94849 D13 -2.97216 -0.00251 -0.00290 -0.03468 -0.03705 -3.00922 D14 -0.90213 -0.00257 -0.00406 -0.03541 -0.03895 -0.94108 D15 1.23015 -0.00256 -0.00216 -0.03654 -0.03819 1.19196 D16 -1.15706 0.00260 -0.00130 -0.01395 -0.01582 -1.17288 D17 0.91298 0.00254 -0.00247 -0.01468 -0.01772 0.89526 D18 3.04526 0.00254 -0.00057 -0.01581 -0.01696 3.02830 D19 1.97499 0.00049 -0.01018 -0.11093 -0.12122 1.85377 D20 -0.00068 -0.00149 -0.00293 -0.09115 -0.09369 -0.09437 D21 -2.03949 -0.00034 0.00280 -0.11348 -0.11055 -2.15003 D22 1.01700 0.00029 -0.00645 -0.02179 -0.02813 0.98886 D23 3.14031 0.00009 -0.00536 -0.03278 -0.03806 3.10225 D24 -1.07652 0.00029 -0.00360 -0.02215 -0.02564 -1.10216 D25 -1.26534 -0.00007 -0.00774 -0.01773 -0.02557 -1.29091 D26 0.85797 -0.00027 -0.00666 -0.02872 -0.03549 0.82248 D27 2.92433 -0.00007 -0.00490 -0.01809 -0.02308 2.90125 Item Value Threshold Converged? Maximum Force 0.008172 0.000450 NO RMS Force 0.001077 0.000300 NO Maximum Displacement 0.440956 0.001800 NO RMS Displacement 0.138933 0.001200 NO Predicted change in Energy=-1.030236D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579320 0.162573 -0.176498 2 8 0 -0.346223 1.130801 0.813193 3 7 0 0.774739 -0.449948 -0.613971 4 1 0 0.668862 -1.422810 -0.859224 5 6 0 -1.570626 -0.858696 0.320573 6 1 0 -2.521406 -0.367076 0.474749 7 1 0 -1.702007 -1.635584 -0.420464 8 1 0 -1.242260 -1.284443 1.259265 9 6 0 1.957834 -0.234373 0.248488 10 1 0 1.783149 -0.587419 1.256251 11 1 0 2.801588 -0.758027 -0.179678 12 1 0 2.179522 0.818226 0.290586 13 8 0 -0.789550 0.703446 -1.446781 14 1 0 0.291918 0.265946 -1.563038 15 1 0 -0.328214 1.996298 0.377894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404026 0.000000 3 N 1.549206 2.406682 0.000000 4 H 2.130143 3.216878 1.008871 0.000000 5 C 1.507567 2.387454 2.557574 2.593348 0.000000 6 H 2.115738 2.662631 3.472283 3.615504 1.081408 7 H 2.133850 3.318576 2.752716 2.420496 1.081644 8 H 2.143539 2.614434 2.876400 2.856488 1.081770 9 C 2.602946 2.737018 1.479872 2.073851 3.583993 10 H 2.862956 2.771787 2.129207 2.532735 3.492405 11 H 3.504005 3.802916 2.095624 2.335003 4.401891 12 H 2.873892 2.598116 2.097595 2.937074 4.108112 13 O 1.396553 2.342361 2.114448 2.644458 2.484736 14 H 1.640803 2.608001 1.283101 1.867977 2.877826 15 H 1.932086 0.968966 2.860843 3.770268 3.114140 6 7 8 9 10 6 H 0.000000 7 H 1.755544 0.000000 8 H 1.758761 1.776558 0.000000 9 C 4.486913 3.975591 3.516379 0.000000 10 H 4.380467 4.007036 3.104667 1.082009 0.000000 11 H 5.377302 4.594611 4.324393 1.081416 1.768676 12 H 4.851555 4.646832 4.131362 1.076514 1.750845 13 O 2.799576 2.712373 3.388117 3.361779 3.948607 14 H 3.531017 2.982789 3.566903 2.511418 3.301574 15 H 3.225680 3.964247 3.517891 3.196663 3.450356 11 12 13 14 15 11 H 0.000000 12 H 1.758604 0.000000 13 O 4.078937 3.441948 0.000000 14 H 3.043131 2.702588 1.172388 0.000000 15 H 4.206287 2.772041 2.283361 2.673181 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528969 -0.069738 -0.022046 2 8 0 -0.292019 -0.439949 -1.355495 3 7 0 0.828889 0.131293 0.696179 4 1 0 0.766452 0.861791 1.389212 5 6 0 -1.423125 1.142990 0.028282 6 1 0 -2.390047 0.873129 -0.373810 7 1 0 -1.554426 1.461526 1.053586 8 1 0 -1.010446 1.946816 -0.566518 9 6 0 2.049447 0.270345 -0.129002 10 1 0 1.961042 1.087524 -0.832668 11 1 0 2.894206 0.441880 0.524006 12 1 0 2.209475 -0.639077 -0.682378 13 8 0 -0.852073 -1.146643 0.806351 14 1 0 0.244188 -0.915937 1.152011 15 1 0 -0.354063 -1.405557 -1.406947 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6832660 2.8134624 2.7436679 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.5649207599 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.11D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.878287 -0.476823 0.020757 0.028644 Ang= -57.13 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322925. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.158766573 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001489991 -0.003380700 0.000628266 2 8 -0.000341070 0.000623636 -0.000232292 3 7 0.015379210 -0.026099021 0.035069447 4 1 -0.000409892 -0.001002530 0.002009060 5 6 -0.000489302 -0.000062216 -0.000650287 6 1 0.000121473 0.000111326 0.000148741 7 1 0.000057481 -0.000019652 0.000110892 8 1 0.000149794 0.000061540 -0.000137737 9 6 0.000797567 0.000671578 -0.000376847 10 1 -0.000165792 -0.000494650 -0.000117562 11 1 0.000113311 0.000164934 0.000182805 12 1 -0.000452096 0.000525954 -0.000183711 13 8 0.000252580 0.001734325 0.000999708 14 1 -0.016744466 0.027232736 -0.037660500 15 1 0.000241210 -0.000067261 0.000210016 ------------------------------------------------------------------- Cartesian Forces: Max 0.037660500 RMS 0.010126673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043747358 RMS 0.005816926 Search for a local minimum. Step number 3 out of a maximum of 100 on scan point 12 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 DE= 4.16D-04 DEPred=-1.03D-06 R=-4.03D+02 Trust test=-4.03D+02 RLast= 6.81D-01 DXMaxT set to 5.98D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00355 0.00501 0.00569 0.02438 Eigenvalues --- 0.04696 0.05730 0.05807 0.06237 0.07528 Eigenvalues --- 0.07726 0.09636 0.12814 0.13323 0.14611 Eigenvalues --- 0.15855 0.16477 0.16648 0.17355 0.17841 Eigenvalues --- 0.19868 0.20395 0.23382 0.25635 0.31122 Eigenvalues --- 0.32698 0.35319 0.35443 0.35863 0.36067 Eigenvalues --- 0.36299 0.36395 0.37194 0.38911 0.44009 Eigenvalues --- 0.46225 0.49670 0.549971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.32574971D-04 EMin= 2.18645643D-03 Quartic linear search produced a step of -0.70592. Iteration 1 RMS(Cart)= 0.10399304 RMS(Int)= 0.02259689 Iteration 2 RMS(Cart)= 0.04299173 RMS(Int)= 0.00074558 Iteration 3 RMS(Cart)= 0.00108325 RMS(Int)= 0.00011047 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00011047 Iteration 1 RMS(Cart)= 0.00003161 RMS(Int)= 0.00001180 Iteration 2 RMS(Cart)= 0.00000361 RMS(Int)= 0.00001238 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00001252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65322 0.00035 0.00087 -0.00283 -0.00196 2.65127 R2 2.92757 -0.00152 -0.01278 0.01804 0.00516 2.93274 R3 2.84889 -0.00013 0.00023 -0.00025 -0.00002 2.84887 R4 2.63910 0.00568 0.00878 -0.00485 0.00364 2.64274 R5 1.83108 -0.00015 -0.00072 0.00036 -0.00036 1.83072 R6 1.90649 0.00052 -0.00054 -0.00031 -0.00084 1.90565 R7 2.79655 0.00007 0.00336 -0.00005 0.00332 2.79987 R8 2.42471 0.04375 0.00000 0.00000 0.00000 2.42471 R9 2.04356 -0.00003 -0.00022 0.00032 0.00010 2.04366 R10 2.04401 -0.00007 0.00033 -0.00087 -0.00054 2.04347 R11 2.04425 -0.00010 -0.00030 0.00027 -0.00002 2.04422 R12 2.04470 0.00008 -0.00158 -0.00139 -0.00298 2.04172 R13 2.04358 -0.00006 -0.00026 -0.00052 -0.00078 2.04280 R14 2.03432 0.00041 0.00282 0.00140 0.00422 2.03854 R15 2.21549 -0.00079 -0.03909 0.06203 0.02308 2.23858 A1 1.90350 -0.00067 0.02055 -0.00314 0.01748 1.92098 A2 1.92188 0.00168 0.00045 0.00364 0.00412 1.92599 A3 1.98130 -0.00187 -0.00192 -0.00028 -0.00220 1.97911 A4 1.98230 -0.00257 -0.00551 -0.01707 -0.02233 1.95997 A5 1.59865 0.00475 -0.00619 0.00958 0.00307 1.60172 A6 2.05249 -0.00118 -0.00616 0.00592 -0.00009 2.05240 A7 1.87799 0.00036 0.00235 -0.00054 0.00181 1.87980 A8 1.93712 -0.00022 0.01740 0.01428 0.03181 1.96893 A9 2.06756 -0.00054 -0.02028 -0.00811 -0.02832 2.03925 A10 1.94555 0.00043 -0.00435 0.00729 0.00300 1.94855 A11 1.89354 -0.00009 -0.00068 -0.00177 -0.00245 1.89109 A12 1.91829 0.00014 0.00265 -0.00389 -0.00124 1.91705 A13 1.93170 -0.00027 -0.00258 0.00344 0.00087 1.93257 A14 1.89379 0.00011 0.00018 0.00107 0.00124 1.89503 A15 1.89873 0.00011 0.00094 0.00000 0.00095 1.89967 A16 1.92696 0.00001 -0.00048 0.00109 0.00061 1.92757 A17 1.94572 -0.00044 0.00350 -0.00903 -0.00553 1.94019 A18 1.89914 0.00058 -0.00129 0.00428 0.00301 1.90215 A19 1.90695 -0.00077 -0.00514 -0.00244 -0.00759 1.89936 A20 1.91424 -0.00007 0.00450 0.00253 0.00704 1.92127 A21 1.89216 0.00052 0.00236 0.00340 0.00573 1.89789 A22 1.90528 0.00019 -0.00419 0.00138 -0.00278 1.90250 A23 1.37638 0.01311 0.00101 0.00432 0.00470 1.38109 D1 1.69465 0.00221 -0.00098 0.01728 0.01618 1.71082 D2 -2.40239 -0.00037 0.00687 -0.00400 0.00284 -2.39954 D3 -0.05970 -0.00221 -0.00327 0.00775 0.00462 -0.05508 D4 2.55882 -0.00100 -0.18455 -0.08086 -0.26546 2.29335 D5 0.27524 -0.00089 -0.17628 -0.09885 -0.27520 0.00004 D6 0.40827 -0.00087 -0.19677 -0.07130 -0.26802 0.14025 D7 -1.87531 -0.00076 -0.18850 -0.08928 -0.27775 -2.15306 D8 -1.70684 -0.00127 -0.18508 -0.07798 -0.26303 -1.96987 D9 2.29276 -0.00115 -0.17681 -0.09596 -0.27276 2.02000 D10 1.13352 -0.00037 0.00292 0.01729 0.02018 1.15370 D11 -3.08153 -0.00021 0.00426 0.01529 0.01952 -3.06201 D12 -0.94849 -0.00028 0.00372 0.01633 0.02002 -0.92846 D13 -3.00922 -0.00183 0.02616 0.00373 0.03002 -2.97920 D14 -0.94108 -0.00167 0.02750 0.00173 0.02936 -0.91172 D15 1.19196 -0.00174 0.02696 0.00277 0.02986 1.22182 D16 -1.17288 0.00182 0.01117 0.00820 0.01926 -1.15362 D17 0.89526 0.00198 0.01251 0.00620 0.01860 0.91386 D18 3.02830 0.00191 0.01197 0.00724 0.01911 3.04741 D19 1.85377 0.00007 0.08557 0.02628 0.11181 1.96558 D20 -0.09437 -0.00107 0.06614 0.02523 0.09139 -0.00298 D21 -2.15003 -0.00057 0.07804 0.03757 0.11564 -2.03439 D22 0.98886 -0.00004 0.01986 0.01089 0.03073 1.01960 D23 3.10225 -0.00003 0.02686 0.01116 0.03799 3.14025 D24 -1.10216 0.00009 0.01810 0.01393 0.03197 -1.07018 D25 -1.29091 0.00036 0.01805 -0.01027 0.00783 -1.28308 D26 0.82248 0.00037 0.02505 -0.01000 0.01509 0.83757 D27 2.90125 0.00050 0.01629 -0.00723 0.00907 2.91033 Item Value Threshold Converged? Maximum Force 0.003471 0.000450 NO RMS Force 0.000739 0.000300 NO Maximum Displacement 0.475455 0.001800 NO RMS Displacement 0.144171 0.001200 NO Predicted change in Energy=-4.772910D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.569759 0.140229 -0.131449 2 8 0 -0.327841 1.033698 0.922861 3 7 0 0.753245 -0.548934 -0.559494 4 1 0 0.664970 -1.550465 -0.637354 5 6 0 -1.633064 -0.854909 0.258175 6 1 0 -2.566790 -0.323907 0.383663 7 1 0 -1.756128 -1.587160 -0.527955 8 1 0 -1.379401 -1.340831 1.190770 9 6 0 1.977816 -0.164156 0.180502 10 1 0 1.872324 -0.359766 1.237831 11 1 0 2.817361 -0.716891 -0.217262 12 1 0 2.153006 0.890822 0.038986 13 8 0 -0.695133 0.768888 -1.374352 14 1 0 0.315678 0.170511 -1.527627 15 1 0 -0.248279 1.921785 0.544053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.402990 0.000000 3 N 1.551937 2.422984 0.000000 4 H 2.153821 3.177711 1.008424 0.000000 5 C 1.507556 2.390032 2.540999 2.562564 0.000000 6 H 2.113977 2.673335 3.458731 3.604331 1.081460 7 H 2.132736 3.318700 2.715854 2.423847 1.081358 8 H 2.144137 2.610737 2.870315 2.750534 1.081757 9 C 2.584589 2.702223 1.481628 2.077091 3.677176 10 H 2.844062 2.623295 2.125675 2.528198 3.673232 11 H 3.494939 3.775810 2.099025 2.346084 4.477876 12 H 2.829467 2.637470 2.095329 2.937953 4.174918 13 O 1.398477 2.341413 2.120955 2.787911 2.486278 14 H 1.653550 2.676584 1.283101 1.968845 2.835167 15 H 1.932251 0.968774 2.885363 3.779718 3.115989 6 7 8 9 10 6 H 0.000000 7 H 1.756140 0.000000 8 H 1.759389 1.776686 0.000000 9 C 4.551949 4.058225 3.698123 0.000000 10 H 4.520688 4.217838 3.396825 1.080433 0.000000 11 H 5.431817 4.665908 4.470422 1.081003 1.771420 12 H 4.885780 4.662955 4.334141 1.078748 1.754988 13 O 2.790685 2.719019 3.391016 3.229984 3.832648 14 H 3.493724 2.895019 3.542193 2.406742 3.217467 15 H 3.231773 3.966801 3.513168 3.072266 3.191200 11 12 13 14 15 11 H 0.000000 12 H 1.758344 0.000000 13 O 3.985475 3.181868 0.000000 14 H 2.960229 2.519701 1.184604 0.000000 15 H 4.115867 2.661606 2.282351 2.770716 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523576 -0.073171 0.047065 2 8 0 -0.267647 -1.305624 -0.572565 3 7 0 0.797206 0.725254 0.210043 4 1 0 0.719300 1.679010 -0.108077 5 6 0 -1.565176 0.695708 -0.725347 6 1 0 -2.502058 0.159444 -0.660321 7 1 0 -1.697905 1.675449 -0.287366 8 1 0 -1.283612 0.782179 -1.766232 9 6 0 2.034184 0.081494 -0.290636 10 1 0 1.956143 -0.147262 -1.343687 11 1 0 2.870736 0.743396 -0.115609 12 1 0 2.193131 -0.836791 0.252674 13 8 0 -0.685980 -0.171379 1.432604 14 1 0 0.328121 0.437605 1.369165 15 1 0 -0.207883 -1.977971 0.122346 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7662978 2.8151763 2.7523925 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.8512229129 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.10D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Lowest energy guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998405 -0.056461 0.000644 0.000274 Ang= -6.47 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.903827 0.426485 -0.018656 -0.029308 Ang= 50.67 deg. Keep R1 ints in memory in canonical form, NReq=4322897. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.159408911 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003581599 -0.000446424 -0.001612651 2 8 -0.000787705 0.000679798 0.000463850 3 7 0.014741682 -0.024546866 0.032140047 4 1 0.000155473 0.000206262 0.000084127 5 6 -0.000844045 0.000604799 -0.000281426 6 1 -0.000046534 -0.000172140 0.000049573 7 1 -0.000250149 -0.000143755 -0.000090211 8 1 0.000218756 0.000091148 -0.000141040 9 6 -0.000399022 0.000009829 0.000904132 10 1 0.000572770 0.000250857 0.000186493 11 1 -0.000137262 -0.000010471 -0.000298649 12 1 0.000120375 -0.000319047 0.000222054 13 8 0.000080331 -0.000698235 0.000460263 14 1 -0.016965784 0.024673572 -0.032040304 15 1 -0.000040484 -0.000179326 -0.000046257 ------------------------------------------------------------------- Cartesian Forces: Max 0.032140047 RMS 0.009185531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038376998 RMS 0.005083501 Search for a local minimum. Step number 4 out of a maximum of 100 on scan point 12 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.42D-04 DEPred=-4.77D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 6.97D-01 DXNew= 1.0063D+00 2.0903D+00 Trust test= 1.35D+00 RLast= 6.97D-01 DXMaxT set to 1.01D+00 ITU= 1 -1 1 0 Eigenvalues --- 0.00261 0.00353 0.00494 0.00569 0.02474 Eigenvalues --- 0.05422 0.05758 0.05965 0.06028 0.07648 Eigenvalues --- 0.07760 0.10258 0.12056 0.13176 0.14684 Eigenvalues --- 0.15853 0.16470 0.16652 0.17411 0.17738 Eigenvalues --- 0.19828 0.20507 0.23367 0.25936 0.31033 Eigenvalues --- 0.32857 0.35253 0.35415 0.35861 0.36044 Eigenvalues --- 0.36299 0.36397 0.37152 0.38485 0.43803 Eigenvalues --- 0.47449 0.49917 0.550061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.01149797D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87638 0.12362 Iteration 1 RMS(Cart)= 0.01504352 RMS(Int)= 0.00014445 Iteration 2 RMS(Cart)= 0.00015492 RMS(Int)= 0.00005086 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005086 Iteration 1 RMS(Cart)= 0.00001531 RMS(Int)= 0.00000575 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000603 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65127 0.00049 0.00024 0.00077 0.00101 2.65227 R2 2.93274 0.00178 -0.00064 -0.00528 -0.00587 2.92687 R3 2.84887 0.00028 0.00000 0.00120 0.00120 2.85007 R4 2.64274 0.00378 -0.00045 0.00118 0.00087 2.64361 R5 1.83072 -0.00015 0.00004 -0.00038 -0.00033 1.83039 R6 1.90565 -0.00022 0.00010 -0.00016 -0.00005 1.90559 R7 2.79987 0.00062 -0.00041 0.00131 0.00090 2.80077 R8 2.42471 0.03838 0.00000 0.00000 0.00000 2.42471 R9 2.04366 -0.00004 -0.00001 -0.00026 -0.00027 2.04339 R10 2.04347 0.00019 0.00007 0.00042 0.00048 2.04396 R11 2.04422 -0.00011 0.00000 -0.00015 -0.00015 2.04407 R12 2.04172 0.00008 0.00037 0.00026 0.00063 2.04236 R13 2.04280 0.00001 0.00010 -0.00001 0.00009 2.04289 R14 2.03854 -0.00032 -0.00052 -0.00051 -0.00103 2.03751 R15 2.23858 -0.00450 -0.00285 -0.01279 -0.01572 2.22286 A1 1.92098 -0.00086 -0.00216 0.00624 0.00404 1.92502 A2 1.92599 0.00139 -0.00051 -0.00060 -0.00110 1.92489 A3 1.97911 -0.00072 0.00027 0.00006 0.00029 1.97939 A4 1.95997 -0.00213 0.00276 0.00245 0.00514 1.96511 A5 1.60172 0.00565 -0.00038 -0.00030 -0.00051 1.60120 A6 2.05240 -0.00293 0.00001 -0.00654 -0.00658 2.04582 A7 1.87980 -0.00021 -0.00022 -0.00068 -0.00090 1.87890 A8 1.96893 0.00015 -0.00393 -0.00003 -0.00397 1.96496 A9 2.03925 0.00007 0.00350 -0.00190 0.00158 2.04083 A10 1.94855 -0.00030 -0.00037 -0.00371 -0.00411 1.94445 A11 1.89109 0.00028 0.00030 0.00047 0.00077 1.89186 A12 1.91705 0.00030 0.00015 0.00143 0.00159 1.91863 A13 1.93257 -0.00043 -0.00011 -0.00071 -0.00082 1.93175 A14 1.89503 -0.00023 -0.00015 -0.00054 -0.00069 1.89434 A15 1.89967 0.00005 -0.00012 0.00009 -0.00003 1.89965 A16 1.92757 0.00002 -0.00007 -0.00073 -0.00080 1.92676 A17 1.94019 0.00103 0.00068 0.00574 0.00642 1.94661 A18 1.90215 -0.00066 -0.00037 -0.00346 -0.00383 1.89832 A19 1.89936 0.00024 0.00094 -0.00019 0.00074 1.90010 A20 1.92127 -0.00011 -0.00087 0.00005 -0.00082 1.92045 A21 1.89789 -0.00046 -0.00071 -0.00089 -0.00160 1.89629 A22 1.90250 -0.00005 0.00034 -0.00135 -0.00101 1.90149 A23 1.38109 0.00834 -0.00058 -0.00230 -0.00258 1.37851 D1 1.71082 0.00276 -0.00200 -0.00252 -0.00444 1.70639 D2 -2.39954 0.00041 -0.00035 0.00456 0.00420 -2.39534 D3 -0.05508 -0.00315 -0.00057 -0.00539 -0.00604 -0.06112 D4 2.29335 -0.00053 0.03282 -0.01603 0.01680 2.31016 D5 0.00004 -0.00031 0.03402 -0.00850 0.02551 0.02555 D6 0.14025 -0.00019 0.03313 -0.02155 0.01158 0.15183 D7 -2.15306 0.00004 0.03434 -0.01402 0.02029 -2.13277 D8 -1.96987 0.00088 0.03252 -0.01478 0.01775 -1.95212 D9 2.02000 0.00111 0.03372 -0.00726 0.02646 2.04646 D10 1.15370 -0.00038 -0.00249 -0.01416 -0.01665 1.13705 D11 -3.06201 -0.00031 -0.00241 -0.01371 -0.01612 -3.07813 D12 -0.92846 -0.00036 -0.00248 -0.01414 -0.01661 -0.94507 D13 -2.97920 -0.00199 -0.00371 -0.00479 -0.00855 -2.98775 D14 -0.91172 -0.00192 -0.00363 -0.00434 -0.00802 -0.91974 D15 1.22182 -0.00197 -0.00369 -0.00476 -0.00850 1.21332 D16 -1.15362 0.00211 -0.00238 -0.00725 -0.00959 -1.16320 D17 0.91386 0.00218 -0.00230 -0.00680 -0.00906 0.90481 D18 3.04741 0.00213 -0.00236 -0.00722 -0.00954 3.03786 D19 1.96558 0.00152 -0.01382 0.01391 0.00010 1.96568 D20 -0.00298 -0.00009 -0.01130 0.00711 -0.00420 -0.00718 D21 -2.03439 -0.00013 -0.01430 0.00636 -0.00794 -2.04233 D22 1.01960 0.00009 -0.00380 0.01707 0.01327 1.03286 D23 3.14025 0.00018 -0.00470 0.01850 0.01380 -3.12914 D24 -1.07018 -0.00013 -0.00395 0.01476 0.01081 -1.05938 D25 -1.28308 0.00011 -0.00097 0.02283 0.02186 -1.26121 D26 0.83757 0.00019 -0.00187 0.02426 0.02239 0.85997 D27 2.91033 -0.00011 -0.00112 0.02053 0.01941 2.92973 Item Value Threshold Converged? Maximum Force 0.002148 0.000450 NO RMS Force 0.000518 0.000300 NO Maximum Displacement 0.064375 0.001800 NO RMS Displacement 0.015033 0.001200 NO Predicted change in Energy=-5.307978D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566585 0.140512 -0.135126 2 8 0 -0.331000 1.045055 0.911859 3 7 0 0.756252 -0.541723 -0.563539 4 1 0 0.666309 -1.542586 -0.647471 5 6 0 -1.629122 -0.853546 0.261743 6 1 0 -2.561050 -0.321717 0.395567 7 1 0 -1.760711 -1.585732 -0.523419 8 1 0 -1.368278 -1.340712 1.191611 9 6 0 1.977791 -0.169518 0.188747 10 1 0 1.877702 -0.390266 1.241985 11 1 0 2.818585 -0.708972 -0.224441 12 1 0 2.149683 0.888590 0.073052 13 8 0 -0.702151 0.757895 -1.383121 14 1 0 0.307067 0.171921 -1.530645 15 1 0 -0.256486 1.929714 0.524546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.403523 0.000000 3 N 1.548832 2.424208 0.000000 4 H 2.148335 3.181513 1.008396 0.000000 5 C 1.508191 2.390075 2.543292 2.563289 0.000000 6 H 2.114990 2.666036 3.460171 3.604761 1.081315 7 H 2.134625 3.320412 2.725192 2.430572 1.081615 8 H 2.144054 2.616504 2.869245 2.750004 1.081677 9 C 2.583575 2.707138 1.482103 2.074744 3.671926 10 H 2.855294 2.654713 2.130847 2.522966 3.670602 11 H 3.491272 3.779904 2.096706 2.346520 4.476536 12 H 2.825079 2.623332 2.095875 2.937715 4.165334 13 O 1.398939 2.342466 2.118410 2.775982 2.482256 14 H 1.646732 2.671201 1.283101 1.961781 2.830736 15 H 1.931987 0.968600 2.884020 3.779159 3.114439 6 7 8 9 10 6 H 0.000000 7 H 1.755794 0.000000 8 H 1.759188 1.776335 0.000000 9 C 4.546099 4.060695 3.684238 0.000000 10 H 4.519253 4.217089 3.382643 1.080768 0.000000 11 H 5.429074 4.672050 4.464764 1.081050 1.771225 12 H 4.874409 4.665751 4.312426 1.078204 1.753811 13 O 2.790126 2.711499 3.387790 3.242368 3.855528 14 H 3.489995 2.894747 3.536314 2.421612 3.235804 15 H 3.224375 3.964755 3.518060 3.084076 3.232923 11 12 13 14 15 11 H 0.000000 12 H 1.757309 0.000000 13 O 3.986204 3.204759 0.000000 14 H 2.964770 2.545720 1.176286 0.000000 15 H 4.120644 2.660345 2.282755 2.762469 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520474 -0.070892 0.046167 2 8 0 -0.269885 -1.319435 -0.543937 3 7 0 0.800483 0.721243 0.208877 4 1 0 0.724283 1.672460 -0.117069 5 6 0 -1.555244 0.685122 -0.749028 6 1 0 -2.491428 0.147318 -0.689297 7 1 0 -1.697244 1.670636 -0.326549 8 1 0 -1.260378 0.758909 -1.787119 9 6 0 2.036705 0.075119 -0.292030 10 1 0 1.970046 -0.143390 -1.348378 11 1 0 2.874013 0.731935 -0.101828 12 1 0 2.188237 -0.849016 0.242325 13 8 0 -0.701230 -0.137241 1.431792 14 1 0 0.312684 0.455405 1.365480 15 1 0 -0.220587 -1.975647 0.166796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7622490 2.8146703 2.7490951 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.8429644590 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.10D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.009176 0.002756 0.001373 Ang= 1.11 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322927. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.159464268 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000725030 -0.000462339 -0.000768005 2 8 -0.000170442 0.000016619 0.000029466 3 7 0.015849535 -0.026050651 0.035685879 4 1 -0.000020429 0.000022434 0.000000981 5 6 -0.000231749 0.000120827 0.000004561 6 1 0.000037018 0.000024281 0.000037068 7 1 0.000062025 0.000065048 -0.000057378 8 1 0.000059378 -0.000007045 0.000055271 9 6 0.000191288 0.000242474 -0.000167990 10 1 -0.000069798 -0.000034282 -0.000056502 11 1 0.000032718 -0.000033617 -0.000021505 12 1 0.000049695 -0.000052751 0.000099487 13 8 -0.000247936 0.000005502 0.000391325 14 1 -0.016258141 0.026066313 -0.035175687 15 1 -0.000008188 0.000077187 -0.000056969 ------------------------------------------------------------------- Cartesian Forces: Max 0.035685879 RMS 0.009872813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041328072 RMS 0.005451317 Search for a local minimum. Step number 5 out of a maximum of 100 on scan point 12 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 DE= -5.54D-05 DEPred=-5.31D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.91D-02 DXNew= 1.6924D+00 2.3734D-01 Trust test= 1.04D+00 RLast= 7.91D-02 DXMaxT set to 1.01D+00 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00242 0.00350 0.00490 0.00568 0.02520 Eigenvalues --- 0.05205 0.05790 0.05944 0.06223 0.07676 Eigenvalues --- 0.07843 0.09955 0.12523 0.13188 0.14617 Eigenvalues --- 0.15894 0.16431 0.16735 0.17518 0.18631 Eigenvalues --- 0.19655 0.19952 0.23359 0.26345 0.31129 Eigenvalues --- 0.32918 0.35271 0.35405 0.35859 0.36076 Eigenvalues --- 0.36286 0.36441 0.37092 0.37180 0.43660 Eigenvalues --- 0.47451 0.50022 0.549621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.28005067D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05027 -0.04430 -0.00597 Iteration 1 RMS(Cart)= 0.00290655 RMS(Int)= 0.00000757 Iteration 2 RMS(Cart)= 0.00000642 RMS(Int)= 0.00000462 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000462 Iteration 1 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65227 0.00001 0.00004 0.00052 0.00056 2.65283 R2 2.92687 0.00141 -0.00026 -0.00247 -0.00274 2.92413 R3 2.85007 -0.00007 0.00006 -0.00005 0.00001 2.85008 R4 2.64361 0.00480 0.00007 -0.00043 -0.00038 2.64323 R5 1.83039 0.00009 -0.00002 0.00019 0.00017 1.83056 R6 1.90559 -0.00002 -0.00001 -0.00014 -0.00014 1.90545 R7 2.80077 0.00012 0.00006 -0.00008 -0.00001 2.80076 R8 2.42471 0.04133 0.00000 0.00000 0.00000 2.42471 R9 2.04339 -0.00002 -0.00001 -0.00010 -0.00011 2.04328 R10 2.04396 -0.00001 0.00002 -0.00001 0.00001 2.04397 R11 2.04407 0.00007 -0.00001 0.00020 0.00019 2.04426 R12 2.04236 -0.00004 0.00001 0.00002 0.00003 2.04239 R13 2.04289 0.00005 0.00000 0.00016 0.00016 2.04305 R14 2.03751 -0.00005 -0.00003 -0.00024 -0.00027 2.03724 R15 2.22286 -0.00257 -0.00065 0.00019 -0.00046 2.22240 A1 1.92502 -0.00087 0.00031 0.00019 0.00050 1.92551 A2 1.92489 0.00152 -0.00003 -0.00035 -0.00039 1.92450 A3 1.97939 -0.00114 0.00000 -0.00084 -0.00084 1.97856 A4 1.96511 -0.00252 0.00012 0.00115 0.00128 1.96639 A5 1.60120 0.00530 -0.00001 0.00072 0.00070 1.60190 A6 2.04582 -0.00206 -0.00033 -0.00057 -0.00089 2.04492 A7 1.87890 -0.00004 -0.00003 -0.00041 -0.00045 1.87845 A8 1.96496 -0.00011 -0.00001 0.00022 0.00021 1.96517 A9 2.04083 0.00029 -0.00009 0.00162 0.00153 2.04235 A10 1.94445 -0.00006 -0.00019 0.00029 0.00010 1.94455 A11 1.89186 -0.00001 0.00002 -0.00045 -0.00043 1.89143 A12 1.91863 -0.00013 0.00007 -0.00082 -0.00075 1.91788 A13 1.93175 -0.00004 -0.00004 0.00014 0.00010 1.93185 A14 1.89434 0.00007 -0.00003 0.00055 0.00053 1.89487 A15 1.89965 0.00003 0.00000 0.00017 0.00017 1.89982 A16 1.92676 0.00009 -0.00004 0.00042 0.00038 1.92714 A17 1.94661 -0.00017 0.00029 -0.00113 -0.00084 1.94577 A18 1.89832 -0.00001 -0.00017 0.00004 -0.00014 1.89819 A19 1.90010 0.00019 -0.00001 0.00104 0.00103 1.90113 A20 1.92045 0.00004 0.00000 -0.00016 -0.00016 1.92029 A21 1.89629 -0.00002 -0.00005 -0.00019 -0.00024 1.89606 A22 1.90149 -0.00002 -0.00007 0.00045 0.00038 1.90187 A23 1.37851 0.01049 -0.00010 -0.00033 -0.00045 1.37805 D1 1.70639 0.00269 -0.00013 0.00255 0.00241 1.70880 D2 -2.39534 -0.00007 0.00023 0.00391 0.00414 -2.39120 D3 -0.06112 -0.00261 -0.00028 0.00199 0.00172 -0.05939 D4 2.31016 -0.00043 -0.00074 0.00296 0.00222 2.31238 D5 0.02555 -0.00051 -0.00036 0.00070 0.00034 0.02590 D6 0.15183 0.00005 -0.00102 0.00244 0.00142 0.15326 D7 -2.13277 -0.00003 -0.00064 0.00018 -0.00045 -2.13322 D8 -1.95212 0.00041 -0.00068 0.00239 0.00171 -1.95041 D9 2.04646 0.00032 -0.00030 0.00014 -0.00016 2.04630 D10 1.13705 -0.00011 -0.00072 -0.00426 -0.00498 1.13207 D11 -3.07813 -0.00010 -0.00069 -0.00433 -0.00503 -3.08316 D12 -0.94507 -0.00011 -0.00072 -0.00427 -0.00499 -0.95006 D13 -2.98775 -0.00192 -0.00025 -0.00345 -0.00369 -2.99144 D14 -0.91974 -0.00191 -0.00023 -0.00352 -0.00374 -0.92348 D15 1.21332 -0.00192 -0.00025 -0.00346 -0.00370 1.20962 D16 -1.16320 0.00198 -0.00037 -0.00213 -0.00250 -1.16571 D17 0.90481 0.00199 -0.00034 -0.00220 -0.00255 0.90225 D18 3.03786 0.00198 -0.00037 -0.00214 -0.00251 3.03535 D19 1.96568 0.00064 0.00067 -0.00129 -0.00062 1.96506 D20 -0.00718 -0.00071 0.00033 -0.00167 -0.00133 -0.00851 D21 -2.04233 -0.00031 0.00029 -0.00326 -0.00297 -2.04530 D22 1.03286 0.00006 0.00085 0.00547 0.00632 1.03919 D23 -3.12914 0.00000 0.00092 0.00457 0.00549 -3.12365 D24 -1.05938 0.00007 0.00073 0.00573 0.00646 -1.05291 D25 -1.26121 0.00001 0.00115 0.00328 0.00443 -1.25678 D26 0.85997 -0.00006 0.00122 0.00238 0.00360 0.86357 D27 2.92973 0.00002 0.00103 0.00354 0.00457 2.93430 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.009510 0.001800 NO RMS Displacement 0.002907 0.001200 NO Predicted change in Energy=-2.728927D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565836 0.139517 -0.135497 2 8 0 -0.331696 1.046269 0.910297 3 7 0 0.756275 -0.542021 -0.562013 4 1 0 0.666606 -1.542798 -0.646357 5 6 0 -1.629496 -0.853083 0.262026 6 1 0 -2.559951 -0.319345 0.398023 7 1 0 -1.763270 -1.583670 -0.524263 8 1 0 -1.367978 -1.341973 1.190915 9 6 0 1.978524 -0.169621 0.189011 10 1 0 1.880608 -0.395299 1.241425 11 1 0 2.819655 -0.705839 -0.227904 12 1 0 2.148110 0.889221 0.078058 13 8 0 -0.701847 0.755654 -1.383834 14 1 0 0.308290 0.171377 -1.529856 15 1 0 -0.259988 1.930525 0.521316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.403817 0.000000 3 N 1.547381 2.423642 0.000000 4 H 2.147109 3.181673 1.008319 0.000000 5 C 1.508195 2.389995 2.543168 2.563777 0.000000 6 H 2.114637 2.663164 3.459567 3.605307 1.081257 7 H 2.134095 3.320233 2.726640 2.433286 1.081621 8 H 2.144204 2.618459 2.867948 2.748714 1.081777 9 C 2.583532 2.708460 1.482097 2.074748 3.672909 10 H 2.857801 2.661212 2.130268 2.520769 3.672822 11 H 3.490661 3.781057 2.096665 2.347599 4.478466 12 H 2.823679 2.620443 2.096509 2.938425 4.164106 13 O 1.398739 2.341902 2.117893 2.774783 2.481416 14 H 1.646010 2.670086 1.283101 1.961468 2.831144 15 H 1.932009 0.968689 2.884420 3.779684 3.113079 6 7 8 9 10 6 H 0.000000 7 H 1.756083 0.000000 8 H 1.759331 1.776657 0.000000 9 C 4.545751 4.063166 3.684738 0.000000 10 H 4.520582 4.219921 3.384088 1.080785 0.000000 11 H 5.429670 4.675641 4.466988 1.081134 1.771207 12 H 4.871226 4.666570 4.310400 1.078061 1.753560 13 O 2.789836 2.708859 3.387197 3.242586 3.858206 14 H 3.490606 2.895301 3.535915 2.420839 3.236248 15 H 3.219775 3.962659 3.519269 3.087390 3.241939 11 12 13 14 15 11 H 0.000000 12 H 1.757499 0.000000 13 O 3.984108 3.205811 0.000000 14 H 2.961679 2.546689 1.176044 0.000000 15 H 4.122615 2.660776 2.281482 2.761313 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519801 -0.070074 0.045917 2 8 0 -0.270808 -1.319462 -0.543773 3 7 0 0.800571 0.720239 0.208430 4 1 0 0.724868 1.671961 -0.115917 5 6 0 -1.555393 0.685522 -0.748614 6 1 0 -2.490178 0.145181 -0.690950 7 1 0 -1.699561 1.669520 -0.323330 8 1 0 -1.259608 0.762530 -1.786314 9 6 0 2.037465 0.074854 -0.291754 10 1 0 1.973233 -0.137476 -1.349528 11 1 0 2.875021 0.729805 -0.095823 12 1 0 2.186539 -0.852532 0.237346 13 8 0 -0.701313 -0.136849 1.431220 14 1 0 0.313652 0.453548 1.365207 15 1 0 -0.224626 -1.975530 0.167423 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7650244 2.8141912 2.7487011 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.8644858487 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.10D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000218 0.000027 0.000161 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4322927. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.159467365 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192655 -0.000134516 -0.000294000 2 8 -0.000023582 0.000013633 0.000023638 3 7 0.016316000 -0.026068909 0.035482448 4 1 -0.000016392 -0.000029516 0.000003922 5 6 -0.000028575 0.000021128 0.000012508 6 1 0.000001587 -0.000007350 0.000018160 7 1 0.000013969 0.000017886 0.000001031 8 1 0.000002553 0.000003594 0.000001475 9 6 0.000071437 0.000021433 0.000086631 10 1 0.000023163 0.000000634 -0.000001843 11 1 -0.000033313 -0.000001437 -0.000006888 12 1 -0.000016084 0.000001437 -0.000007416 13 8 -0.000170449 0.000155498 0.000131667 14 1 -0.016330549 0.026010630 -0.035428669 15 1 -0.000002418 -0.000004146 -0.000022664 ------------------------------------------------------------------- Cartesian Forces: Max 0.035482448 RMS 0.009892160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041540158 RMS 0.005478454 Search for a local minimum. Step number 6 out of a maximum of 100 on scan point 12 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 DE= -3.10D-06 DEPred=-2.73D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 1.6924D+00 5.7412D-02 Trust test= 1.13D+00 RLast= 1.91D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00243 0.00337 0.00478 0.00561 0.02485 Eigenvalues --- 0.05517 0.05798 0.05948 0.06393 0.07687 Eigenvalues --- 0.07834 0.09037 0.12235 0.13217 0.14747 Eigenvalues --- 0.15947 0.16262 0.16795 0.17443 0.19042 Eigenvalues --- 0.19331 0.20133 0.23285 0.26215 0.31281 Eigenvalues --- 0.32618 0.35038 0.35287 0.35720 0.35885 Eigenvalues --- 0.36215 0.36436 0.36753 0.37217 0.43534 Eigenvalues --- 0.47520 0.50066 0.549481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.19060082D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12154 -0.10984 -0.00461 -0.00709 Iteration 1 RMS(Cart)= 0.00094118 RMS(Int)= 0.00000470 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000468 Iteration 1 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65283 0.00000 0.00007 0.00013 0.00020 2.65303 R2 2.92413 0.00172 -0.00037 -0.00016 -0.00053 2.92360 R3 2.85008 -0.00001 0.00001 0.00006 0.00008 2.85015 R4 2.64323 0.00508 -0.00001 -0.00037 -0.00039 2.64284 R5 1.83056 0.00001 0.00001 0.00001 0.00002 1.83058 R6 1.90545 0.00003 -0.00002 0.00005 0.00003 1.90547 R7 2.80076 0.00008 0.00003 0.00015 0.00018 2.80094 R8 2.42471 0.04154 0.00000 0.00000 0.00000 2.42471 R9 2.04328 0.00000 -0.00002 -0.00001 -0.00003 2.04325 R10 2.04397 -0.00001 0.00000 -0.00004 -0.00004 2.04393 R11 2.04426 0.00000 0.00002 0.00000 0.00002 2.04428 R12 2.04239 0.00000 -0.00001 -0.00002 -0.00003 2.04236 R13 2.04305 -0.00002 0.00001 -0.00008 -0.00007 2.04298 R14 2.03724 0.00000 -0.00001 -0.00001 -0.00002 2.03722 R15 2.22240 -0.00251 -0.00008 0.00121 0.00115 2.22355 A1 1.92551 -0.00100 0.00023 -0.00017 0.00007 1.92558 A2 1.92450 0.00158 -0.00003 -0.00021 -0.00025 1.92425 A3 1.97856 -0.00108 -0.00011 -0.00024 -0.00035 1.97821 A4 1.96639 -0.00249 0.00006 -0.00012 -0.00006 1.96633 A5 1.60190 0.00525 0.00010 0.00057 0.00066 1.60256 A6 2.04492 -0.00205 -0.00019 0.00026 0.00008 2.04500 A7 1.87845 -0.00004 -0.00005 -0.00028 -0.00033 1.87812 A8 1.96517 -0.00001 0.00020 -0.00002 0.00018 1.96535 A9 2.04235 -0.00001 0.00000 0.00006 0.00006 2.04242 A10 1.94455 0.00001 -0.00001 0.00016 0.00015 1.94470 A11 1.89143 0.00002 -0.00006 0.00012 0.00006 1.89149 A12 1.91788 -0.00003 -0.00008 -0.00011 -0.00019 1.91769 A13 1.93185 -0.00001 0.00001 0.00002 0.00003 1.93188 A14 1.89487 0.00001 0.00006 0.00008 0.00014 1.89501 A15 1.89982 -0.00001 0.00003 -0.00011 -0.00008 1.89974 A16 1.92714 0.00001 0.00004 0.00001 0.00005 1.92719 A17 1.94577 0.00004 -0.00007 0.00026 0.00020 1.94597 A18 1.89819 -0.00004 -0.00004 -0.00031 -0.00035 1.89784 A19 1.90113 -0.00002 0.00008 -0.00016 -0.00008 1.90105 A20 1.92029 0.00000 0.00002 0.00001 0.00003 1.92032 A21 1.89606 0.00000 -0.00001 0.00010 0.00009 1.89615 A22 1.90187 0.00002 0.00001 0.00010 0.00011 1.90199 A23 1.37805 0.01050 -0.00005 -0.00027 -0.00035 1.37770 D1 1.70880 0.00266 0.00036 0.00090 0.00124 1.71005 D2 -2.39120 -0.00012 0.00057 0.00047 0.00104 -2.39017 D3 -0.05939 -0.00254 0.00017 0.00042 0.00059 -0.05880 D4 2.31238 -0.00045 -0.00142 0.00010 -0.00132 2.31106 D5 0.02590 -0.00045 -0.00161 -0.00018 -0.00179 0.02410 D6 0.15326 0.00005 -0.00159 0.00059 -0.00100 0.15226 D7 -2.13322 0.00005 -0.00179 0.00031 -0.00148 -2.13470 D8 -1.95041 0.00040 -0.00145 0.00004 -0.00141 -1.95182 D9 2.04630 0.00040 -0.00164 -0.00024 -0.00188 2.04442 D10 1.13207 -0.00001 -0.00066 -0.00051 -0.00117 1.13090 D11 -3.08316 -0.00001 -0.00066 -0.00041 -0.00107 -3.08423 D12 -0.95006 -0.00001 -0.00066 -0.00046 -0.00112 -0.95118 D13 -2.99144 -0.00193 -0.00034 -0.00098 -0.00131 -2.99275 D14 -0.92348 -0.00192 -0.00034 -0.00088 -0.00121 -0.92469 D15 1.20962 -0.00193 -0.00034 -0.00093 -0.00126 1.20835 D16 -1.16571 0.00193 -0.00028 -0.00019 -0.00048 -1.16618 D17 0.90225 0.00193 -0.00028 -0.00009 -0.00038 0.90188 D18 3.03535 0.00193 -0.00028 -0.00014 -0.00043 3.03492 D19 1.96506 0.00066 0.00072 0.00063 0.00134 1.96640 D20 -0.00851 -0.00054 0.00044 0.00059 0.00103 -0.00748 D21 -2.04530 -0.00014 0.00037 0.00032 0.00069 -2.04462 D22 1.03919 0.00000 0.00114 0.00039 0.00154 1.04072 D23 -3.12365 0.00000 0.00110 0.00037 0.00147 -3.12218 D24 -1.05291 -0.00001 0.00114 0.00022 0.00135 -1.05156 D25 -1.25678 0.00001 0.00085 0.00020 0.00105 -1.25573 D26 0.86357 0.00001 0.00081 0.00017 0.00098 0.86455 D27 2.93430 0.00000 0.00085 0.00002 0.00087 2.93517 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.003085 0.001800 NO RMS Displacement 0.000942 0.001200 YES Predicted change in Energy=-3.499985D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565589 0.139315 -0.135573 2 8 0 -0.331685 1.045909 0.910548 3 7 0 0.756195 -0.542695 -0.561334 4 1 0 0.666576 -1.543569 -0.644724 5 6 0 -1.629795 -0.852894 0.261622 6 1 0 -2.559841 -0.318686 0.398455 7 1 0 -1.764191 -1.582711 -0.525249 8 1 0 -1.368262 -1.342691 1.190039 9 6 0 1.978731 -0.169266 0.188902 10 1 0 1.881861 -0.394802 1.241428 11 1 0 2.819723 -0.705114 -0.228675 12 1 0 2.147490 0.889648 0.077505 13 8 0 -0.701277 0.756073 -1.383407 14 1 0 0.308590 0.170188 -1.529733 15 1 0 -0.260520 1.930210 0.521542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.403921 0.000000 3 N 1.547102 2.423547 0.000000 4 H 2.146990 3.181319 1.008333 0.000000 5 C 1.508236 2.389905 2.542917 2.563556 0.000000 6 H 2.114708 2.662524 3.459403 3.605320 1.081243 7 H 2.133979 3.320125 2.726771 2.434016 1.081601 8 H 2.144265 2.618781 2.867162 2.747231 1.081785 9 C 2.583423 2.708403 1.482194 2.074944 3.673432 10 H 2.858571 2.661750 2.130481 2.520745 3.674452 11 H 3.490282 3.780910 2.096471 2.347796 4.478888 12 H 2.822978 2.620055 2.096527 2.938583 4.163921 13 O 1.398532 2.341545 2.118214 2.775794 2.481339 14 H 1.645851 2.670545 1.283101 1.961723 2.830722 15 H 1.931883 0.968700 2.884716 3.779792 3.112578 6 7 8 9 10 6 H 0.000000 7 H 1.756146 0.000000 8 H 1.759276 1.776678 0.000000 9 C 4.545864 4.064149 3.685318 0.000000 10 H 4.521627 4.222082 3.385917 1.080768 0.000000 11 H 5.429763 4.676580 4.467490 1.081096 1.771180 12 H 4.870528 4.666596 4.310636 1.078048 1.753593 13 O 2.790054 2.708530 3.387079 3.242045 3.858352 14 H 3.490674 2.894488 3.535222 2.420394 3.236314 15 H 3.218627 3.961996 3.519355 3.087506 3.242485 11 12 13 14 15 11 H 0.000000 12 H 1.757529 0.000000 13 O 3.983204 3.204307 0.000000 14 H 2.960522 2.546054 1.176650 0.000000 15 H 4.122578 2.660536 2.280723 2.762117 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519638 -0.069978 0.045918 2 8 0 -0.270842 -1.318017 -0.546951 3 7 0 0.800406 0.720177 0.209205 4 1 0 0.724702 1.672329 -0.113921 5 6 0 -1.555893 0.687104 -0.746406 6 1 0 -2.490219 0.145819 -0.690446 7 1 0 -1.700734 1.669669 -0.318096 8 1 0 -1.260175 0.767467 -1.783880 9 6 0 2.037546 0.075349 -0.291374 10 1 0 1.974292 -0.134800 -1.349626 11 1 0 2.874915 0.729831 -0.093294 12 1 0 2.185871 -0.853096 0.236052 13 8 0 -0.700712 -0.140630 1.430878 14 1 0 0.313961 0.451569 1.365738 15 1 0 -0.225113 -1.975698 0.162798 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7660133 2.8140395 2.7488681 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.8700122394 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.10D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001172 -0.000084 -0.000040 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=4322927. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.159467712 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028271 -0.000030980 0.000003687 2 8 0.000008016 0.000014179 0.000023367 3 7 0.016268921 -0.025996886 0.035307904 4 1 0.000001386 -0.000013129 0.000014454 5 6 0.000004639 0.000003926 -0.000000510 6 1 -0.000000569 -0.000001625 -0.000000113 7 1 -0.000006229 -0.000007577 0.000000514 8 1 0.000004863 0.000003302 -0.000003405 9 6 0.000021720 -0.000000322 0.000024603 10 1 -0.000008378 -0.000000963 -0.000003376 11 1 0.000003444 -0.000000406 -0.000000352 12 1 -0.000012577 0.000002203 -0.000008110 13 8 -0.000023381 0.000002940 -0.000013561 14 1 -0.016294647 0.026029481 -0.035340173 15 1 0.000004520 -0.000004144 -0.000004929 ------------------------------------------------------------------- Cartesian Forces: Max 0.035340173 RMS 0.009864804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041424060 RMS 0.005462850 Search for a local minimum. Step number 7 out of a maximum of 100 on scan point 12 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 DE= -3.48D-07 DEPred=-3.50D-07 R= 9.94D-01 Trust test= 9.94D-01 RLast= 6.42D-03 DXMaxT set to 1.01D+00 ITU= 0 1 1 1 -1 1 0 Eigenvalues --- 0.00237 0.00335 0.00475 0.00570 0.02581 Eigenvalues --- 0.05441 0.05795 0.05942 0.06352 0.07731 Eigenvalues --- 0.07793 0.08930 0.11977 0.13232 0.14696 Eigenvalues --- 0.15898 0.16730 0.16858 0.17345 0.19201 Eigenvalues --- 0.19358 0.20239 0.23234 0.26085 0.30766 Eigenvalues --- 0.32406 0.35055 0.35451 0.35730 0.35945 Eigenvalues --- 0.36202 0.36398 0.36807 0.37287 0.44273 Eigenvalues --- 0.47973 0.50447 0.549911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.13598276D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96917 0.05653 -0.03202 0.00632 0.00000 Iteration 1 RMS(Cart)= 0.00035676 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000171 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65303 0.00002 0.00000 0.00008 0.00009 2.65311 R2 2.92360 0.00176 -0.00002 -0.00012 -0.00014 2.92346 R3 2.85015 0.00000 -0.00001 0.00001 0.00000 2.85015 R4 2.64284 0.00516 0.00000 -0.00001 -0.00002 2.64283 R5 1.83058 0.00000 0.00001 0.00000 0.00000 1.83058 R6 1.90547 0.00001 0.00000 0.00004 0.00004 1.90551 R7 2.80094 0.00001 -0.00001 0.00009 0.00008 2.80102 R8 2.42471 0.04142 0.00000 0.00000 0.00000 2.42471 R9 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R10 2.04393 0.00001 0.00000 0.00001 0.00001 2.04394 R11 2.04428 0.00000 0.00001 -0.00001 -0.00001 2.04427 R12 2.04236 0.00000 0.00000 -0.00001 -0.00001 2.04235 R13 2.04298 0.00000 0.00001 0.00000 0.00000 2.04298 R14 2.03722 0.00000 0.00000 0.00000 0.00000 2.03721 R15 2.22355 -0.00258 0.00005 0.00012 0.00017 2.22372 A1 1.92558 -0.00096 -0.00001 -0.00004 -0.00006 1.92553 A2 1.92425 0.00156 0.00000 -0.00006 -0.00006 1.92419 A3 1.97821 -0.00104 -0.00001 -0.00002 -0.00003 1.97817 A4 1.96633 -0.00248 0.00000 0.00006 0.00007 1.96640 A5 1.60256 0.00513 0.00000 0.00005 0.00005 1.60260 A6 2.04500 -0.00202 0.00002 0.00003 0.00005 2.04505 A7 1.87812 -0.00001 0.00000 -0.00010 -0.00010 1.87802 A8 1.96535 0.00001 0.00002 -0.00008 -0.00006 1.96529 A9 2.04242 -0.00003 0.00003 -0.00015 -0.00012 2.04230 A10 1.94470 0.00001 0.00002 -0.00011 -0.00009 1.94461 A11 1.89149 0.00000 -0.00002 0.00005 0.00003 1.89153 A12 1.91769 0.00001 -0.00002 0.00007 0.00004 1.91774 A13 1.93188 -0.00001 0.00001 -0.00007 -0.00006 1.93182 A14 1.89501 -0.00001 0.00001 -0.00001 0.00000 1.89501 A15 1.89974 0.00000 0.00001 -0.00001 -0.00001 1.89973 A16 1.92719 0.00000 0.00001 -0.00002 -0.00001 1.92718 A17 1.94597 -0.00001 -0.00007 0.00000 -0.00006 1.94591 A18 1.89784 0.00001 0.00003 0.00002 0.00005 1.89789 A19 1.90105 -0.00002 0.00002 -0.00014 -0.00012 1.90093 A20 1.92032 0.00000 0.00000 0.00005 0.00005 1.92037 A21 1.89615 0.00001 0.00000 0.00003 0.00003 1.89618 A22 1.90199 0.00001 0.00001 0.00004 0.00005 1.90204 A23 1.37770 0.01054 0.00002 0.00000 0.00000 1.37770 D1 1.71005 0.00261 0.00005 -0.00030 -0.00025 1.70980 D2 -2.39017 -0.00014 0.00005 -0.00029 -0.00024 -2.39041 D3 -0.05880 -0.00249 0.00006 -0.00033 -0.00026 -0.05906 D4 2.31106 -0.00045 -0.00001 0.00018 0.00018 2.31123 D5 0.02410 -0.00044 -0.00010 0.00058 0.00049 0.02459 D6 0.15226 0.00003 0.00000 0.00025 0.00025 0.15250 D7 -2.13470 0.00004 -0.00009 0.00065 0.00056 -2.13414 D8 -1.95182 0.00040 -0.00002 0.00018 0.00015 -1.95166 D9 2.04442 0.00041 -0.00011 0.00058 0.00046 2.04488 D10 1.13090 0.00000 0.00001 -0.00017 -0.00016 1.13074 D11 -3.08423 0.00001 0.00001 -0.00011 -0.00011 -3.08434 D12 -0.95118 0.00000 0.00001 -0.00014 -0.00013 -0.95131 D13 -2.99275 -0.00187 0.00000 -0.00023 -0.00022 -2.99297 D14 -0.92469 -0.00187 -0.00001 -0.00017 -0.00018 -0.92487 D15 1.20835 -0.00187 0.00000 -0.00020 -0.00020 1.20816 D16 -1.16618 0.00186 0.00001 -0.00010 -0.00009 -1.16628 D17 0.90188 0.00187 0.00000 -0.00005 -0.00005 0.90183 D18 3.03492 0.00187 0.00001 -0.00008 -0.00007 3.03485 D19 1.96640 0.00058 -0.00006 -0.00039 -0.00045 1.96595 D20 -0.00748 -0.00060 -0.00004 -0.00037 -0.00041 -0.00789 D21 -2.04462 -0.00016 -0.00005 -0.00048 -0.00053 -2.04514 D22 1.04072 -0.00001 0.00003 0.00011 0.00014 1.04087 D23 -3.12218 0.00000 0.00001 0.00018 0.00019 -3.12199 D24 -1.05156 0.00000 0.00006 0.00016 0.00022 -1.05134 D25 -1.25573 0.00000 -0.00006 0.00049 0.00043 -1.25530 D26 0.86455 0.00001 -0.00008 0.00056 0.00049 0.86503 D27 2.93517 0.00001 -0.00003 0.00054 0.00051 2.93568 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001186 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-4.735765D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4039 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5471 -DE/DX = 0.0018 ! ! R3 R(1,5) 1.5082 -DE/DX = 0.0 ! ! R4 R(1,13) 1.3985 -DE/DX = 0.0052 ! ! R5 R(2,15) 0.9687 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0083 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4822 -DE/DX = 0.0 ! ! R8 R(3,14) 1.2831 -DE/DX = 0.0414 ! ! R9 R(5,6) 1.0812 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0816 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0818 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0808 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0811 -DE/DX = 0.0 ! ! R14 R(9,12) 1.078 -DE/DX = 0.0 ! ! R15 R(13,14) 1.1767 -DE/DX = -0.0026 ! ! A1 A(2,1,3) 110.3277 -DE/DX = -0.001 ! ! A2 A(2,1,5) 110.2516 -DE/DX = 0.0016 ! ! A3 A(2,1,13) 113.3429 -DE/DX = -0.001 ! ! A4 A(3,1,5) 112.6626 -DE/DX = -0.0025 ! ! A5 A(3,1,13) 91.8197 -DE/DX = 0.0051 ! ! A6 A(5,1,13) 117.1701 -DE/DX = -0.002 ! ! A7 A(1,2,15) 107.6081 -DE/DX = 0.0 ! ! A8 A(1,3,4) 112.6062 -DE/DX = 0.0 ! ! A9 A(1,3,9) 117.0218 -DE/DX = 0.0 ! ! A10 A(4,3,9) 111.4229 -DE/DX = 0.0 ! ! A11 A(1,5,6) 108.3746 -DE/DX = 0.0 ! ! A12 A(1,5,7) 109.8757 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.6885 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.576 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.847 -DE/DX = 0.0 ! ! A16 A(7,5,8) 110.4199 -DE/DX = 0.0 ! ! A17 A(3,9,10) 111.4959 -DE/DX = 0.0 ! ! A18 A(3,9,11) 108.7382 -DE/DX = 0.0 ! ! A19 A(3,9,12) 108.9223 -DE/DX = 0.0 ! ! A20 A(10,9,11) 110.0263 -DE/DX = 0.0 ! ! A21 A(10,9,12) 108.6412 -DE/DX = 0.0 ! ! A22 A(11,9,12) 108.9758 -DE/DX = 0.0 ! ! A23 A(1,13,14) 78.9363 -DE/DX = 0.0105 ! ! D1 D(3,1,2,15) 97.9784 -DE/DX = 0.0026 ! ! D2 D(5,1,2,15) -136.9465 -DE/DX = -0.0001 ! ! D3 D(13,1,2,15) -3.369 -DE/DX = -0.0025 ! ! D4 D(2,1,3,4) 132.4137 -DE/DX = -0.0005 ! ! D5 D(2,1,3,9) 1.381 -DE/DX = -0.0004 ! ! D6 D(5,1,3,4) 8.7236 -DE/DX = 0.0 ! ! D7 D(5,1,3,9) -122.3091 -DE/DX = 0.0 ! ! D8 D(13,1,3,4) -111.8308 -DE/DX = 0.0004 ! ! D9 D(13,1,3,9) 117.1365 -DE/DX = 0.0004 ! ! D10 D(2,1,5,6) 64.7958 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) -176.7132 -DE/DX = 0.0 ! ! D12 D(2,1,5,8) -54.4986 -DE/DX = 0.0 ! ! D13 D(3,1,5,6) -171.4719 -DE/DX = -0.0019 ! ! D14 D(3,1,5,7) -52.981 -DE/DX = -0.0019 ! ! D15 D(3,1,5,8) 69.2336 -DE/DX = -0.0019 ! ! D16 D(13,1,5,6) -66.8173 -DE/DX = 0.0019 ! ! D17 D(13,1,5,7) 51.6737 -DE/DX = 0.0019 ! ! D18 D(13,1,5,8) 173.8883 -DE/DX = 0.0019 ! ! D19 D(2,1,13,14) 112.6665 -DE/DX = 0.0006 ! ! D20 D(3,1,13,14) -0.4286 -DE/DX = -0.0006 ! ! D21 D(5,1,13,14) -117.1478 -DE/DX = -0.0002 ! ! D22 D(1,3,9,10) 59.6291 -DE/DX = 0.0 ! ! D23 D(1,3,9,11) -178.8879 -DE/DX = 0.0 ! ! D24 D(1,3,9,12) -60.2499 -DE/DX = 0.0 ! ! D25 D(4,3,9,10) -71.9482 -DE/DX = 0.0 ! ! D26 D(4,3,9,11) 49.5349 -DE/DX = 0.0 ! ! D27 D(4,3,9,12) 168.1729 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02119736 RMS(Int)= 0.00801895 Iteration 2 RMS(Cart)= 0.00023719 RMS(Int)= 0.00801403 Iteration 3 RMS(Cart)= 0.00000945 RMS(Int)= 0.00801403 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00801403 Iteration 1 RMS(Cart)= 0.00250968 RMS(Int)= 0.00095077 Iteration 2 RMS(Cart)= 0.00029797 RMS(Int)= 0.00099939 Iteration 3 RMS(Cart)= 0.00003545 RMS(Int)= 0.00101125 Iteration 4 RMS(Cart)= 0.00000422 RMS(Int)= 0.00101274 Iteration 5 RMS(Cart)= 0.00000050 RMS(Int)= 0.00101292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565852 0.136993 -0.138010 2 8 0 -0.337595 1.041037 0.911620 3 7 0 0.753244 -0.534943 -0.571384 4 1 0 0.667198 -1.535594 -0.661223 5 6 0 -1.635853 -0.848857 0.259445 6 1 0 -2.563672 -0.309786 0.392260 7 1 0 -1.771749 -1.580465 -0.525506 8 1 0 -1.379031 -1.337021 1.190031 9 6 0 1.976647 -0.161974 0.177753 10 1 0 1.883869 -0.395386 1.228925 11 1 0 2.818500 -0.691426 -0.246202 12 1 0 2.140713 0.898389 0.073365 13 8 0 -0.677328 0.743826 -1.379009 14 1 0 0.331071 0.128149 -1.455582 15 1 0 -0.262156 1.925971 0.524864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.403966 0.000000 3 N 1.542506 2.423415 0.000000 4 H 2.142827 3.181582 1.008354 0.000000 5 C 1.508235 2.383800 2.548843 2.573574 0.000000 6 H 2.114730 2.655160 3.461392 3.612610 1.081242 7 H 2.134011 3.315781 2.733279 2.443132 1.081604 8 H 2.144218 2.610988 2.879671 2.766518 1.081782 9 C 2.579416 2.709522 1.482237 2.074938 3.678129 10 H 2.855358 2.664375 2.130469 2.520520 3.678854 11 H 3.485946 3.781919 2.096548 2.347970 4.485724 12 H 2.819557 2.620121 2.096476 2.938560 4.165327 13 O 1.385912 2.334681 2.081837 2.742028 2.477890 14 H 1.593909 2.623761 1.183101 1.874041 2.786512 15 H 1.931859 0.968700 2.879044 3.775306 3.107597 6 7 8 9 10 6 H 0.000000 7 H 1.756150 0.000000 8 H 1.759268 1.776672 0.000000 9 C 4.547785 4.069049 3.696757 0.000000 10 H 4.526362 4.224451 3.396278 1.080764 0.000000 11 H 5.433328 4.683886 4.483171 1.081099 1.771206 12 H 4.867507 4.670196 4.316549 1.078046 1.753608 13 O 2.793884 2.707130 3.379686 3.207423 3.828688 14 H 3.462058 2.864656 3.474254 2.336637 3.145131 15 H 3.211412 3.959450 3.512403 3.080948 3.238800 11 12 13 14 15 11 H 0.000000 12 H 1.757563 0.000000 13 O 3.945125 3.174057 0.000000 14 H 2.884719 2.491135 1.183972 0.000000 15 H 4.115307 2.652086 2.279160 2.739753 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520379 -0.061882 0.061371 2 8 0 -0.283176 -1.374974 -0.375258 3 7 0 0.797410 0.738036 0.115111 4 1 0 0.718723 1.644235 -0.320077 5 6 0 -1.575126 0.582117 -0.803236 6 1 0 -2.505384 0.050166 -0.659241 7 1 0 -1.717230 1.611866 -0.504419 8 1 0 -1.299050 0.526885 -1.847737 9 6 0 2.029411 0.035680 -0.316046 10 1 0 1.955652 -0.300401 -1.340575 11 1 0 2.868937 0.707954 -0.206422 12 1 0 2.182449 -0.822638 0.318031 13 8 0 -0.657182 0.049907 1.435976 14 1 0 0.355222 0.619063 1.206002 15 1 0 -0.221764 -1.938341 0.410379 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8095132 2.8353644 2.7564594 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.9353414593 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.09D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997932 0.063841 -0.007511 -0.000174 Ang= 7.37 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322926. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.148751612 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013178773 0.006372976 0.007272456 2 8 0.001743213 -0.000736548 0.001673375 3 7 0.028451340 -0.042081659 0.051887380 4 1 0.000517297 -0.000102251 -0.000927002 5 6 0.001458335 -0.001902966 0.000311439 6 1 0.000471747 0.000321129 -0.000195904 7 1 -0.000155046 -0.000133854 -0.000050697 8 1 -0.000294434 -0.000271365 0.000187988 9 6 0.002304147 0.000295130 -0.000694176 10 1 -0.000933105 -0.000178854 -0.000659000 11 1 0.000045256 0.000118336 0.000123247 12 1 -0.000417987 -0.000132109 -0.000203876 13 8 -0.026038883 0.016825034 -0.001291810 14 1 0.006195127 0.021789203 -0.056825790 15 1 -0.000168233 -0.000182202 -0.000607630 ------------------------------------------------------------------- Cartesian Forces: Max 0.056825790 RMS 0.015104672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060533910 RMS 0.009255231 Search for a local minimum. Step number 1 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00335 0.00475 0.00570 0.02582 Eigenvalues --- 0.05457 0.05795 0.05950 0.06340 0.07731 Eigenvalues --- 0.07796 0.08923 0.12125 0.13248 0.14757 Eigenvalues --- 0.15907 0.16727 0.16858 0.17351 0.19210 Eigenvalues --- 0.19364 0.20235 0.23237 0.25998 0.30767 Eigenvalues --- 0.32412 0.35056 0.35451 0.35729 0.35943 Eigenvalues --- 0.36200 0.36398 0.36805 0.37281 0.44272 Eigenvalues --- 0.47978 0.50467 0.549921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.80784566D-03 EMin= 2.37075935D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02449369 RMS(Int)= 0.00669711 Iteration 2 RMS(Cart)= 0.00607024 RMS(Int)= 0.00069697 Iteration 3 RMS(Cart)= 0.00006716 RMS(Int)= 0.00069401 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00069401 Iteration 1 RMS(Cart)= 0.00018784 RMS(Int)= 0.00006521 Iteration 2 RMS(Cart)= 0.00001881 RMS(Int)= 0.00006808 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00006867 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00006873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65311 0.00046 0.00000 0.00176 0.00176 2.65487 R2 2.91491 0.00950 0.00000 0.07746 0.07692 2.99184 R3 2.85015 0.00032 0.00000 0.00212 0.00212 2.85228 R4 2.61899 0.01344 0.00000 -0.02106 -0.02285 2.59615 R5 1.83058 0.00006 0.00000 0.00086 0.00086 1.83144 R6 1.90551 0.00014 0.00000 0.00123 0.00123 1.90674 R7 2.80102 0.00013 0.00000 0.00287 0.00287 2.80390 R8 2.23574 0.06053 0.00000 0.00000 0.00000 2.23574 R9 2.04325 -0.00027 0.00000 0.00007 0.00007 2.04332 R10 2.04394 0.00015 0.00000 0.00006 0.00006 2.04400 R11 2.04427 0.00021 0.00000 -0.00009 -0.00009 2.04419 R12 2.04235 -0.00052 0.00000 -0.00278 -0.00278 2.03957 R13 2.04298 -0.00007 0.00000 -0.00053 -0.00053 2.04245 R14 2.03721 -0.00017 0.00000 -0.00151 -0.00151 2.03570 R15 2.23738 0.03074 0.00000 0.25487 0.25572 2.49310 A1 1.92998 -0.00147 0.00000 -0.03041 -0.03061 1.89938 A2 1.91689 0.00261 0.00000 0.00483 0.00314 1.92002 A3 1.98294 -0.00116 0.00000 0.00546 0.00592 1.98886 A4 1.97794 -0.00451 0.00000 -0.03495 -0.03453 1.94341 A5 1.57874 0.00643 0.00000 0.03445 0.03308 1.61182 A6 2.05455 -0.00194 0.00000 0.01795 0.01892 2.07347 A7 1.87802 -0.00119 0.00000 -0.01475 -0.01475 1.86327 A8 1.96529 0.00014 0.00000 0.00926 0.00912 1.97441 A9 2.04230 0.00108 0.00000 -0.00010 -0.00020 2.04209 A10 1.94461 -0.00036 0.00000 0.01258 0.01246 1.95707 A11 1.89153 -0.00096 0.00000 -0.00506 -0.00506 1.88646 A12 1.91774 0.00024 0.00000 0.00041 0.00040 1.91814 A13 1.93182 0.00069 0.00000 0.00443 0.00443 1.93624 A14 1.89501 0.00019 0.00000 -0.00122 -0.00123 1.89378 A15 1.89973 0.00009 0.00000 -0.00076 -0.00075 1.89898 A16 1.92718 -0.00027 0.00000 0.00195 0.00194 1.92912 A17 1.94590 -0.00152 0.00000 -0.01992 -0.01997 1.92594 A18 1.89789 0.00067 0.00000 0.00974 0.00976 1.90765 A19 1.90093 -0.00047 0.00000 -0.00704 -0.00711 1.89382 A20 1.92037 0.00047 0.00000 0.00573 0.00577 1.92613 A21 1.89618 0.00068 0.00000 0.00457 0.00443 1.90061 A22 1.90204 0.00018 0.00000 0.00727 0.00727 1.90931 A23 1.33020 0.02338 0.00000 0.02057 0.01648 1.34668 D1 1.69763 0.00381 0.00000 0.03798 0.03703 1.73466 D2 -2.38983 -0.00116 0.00000 -0.02522 -0.02518 -2.41501 D3 -0.04747 -0.00252 0.00000 0.01021 0.01112 -0.03635 D4 2.31333 -0.00052 0.00000 -0.00456 -0.00384 2.30948 D5 0.02669 -0.00119 0.00000 -0.03294 -0.03224 -0.00555 D6 0.15234 0.00052 0.00000 0.03840 0.03785 0.19019 D7 -2.13431 -0.00015 0.00000 0.01002 0.00946 -2.12485 D8 -1.95359 0.00064 0.00000 0.01010 0.00996 -1.94363 D9 2.04295 -0.00003 0.00000 -0.01827 -0.01843 2.02452 D10 1.13073 0.00083 0.00000 0.02871 0.02874 1.15947 D11 -3.08435 0.00062 0.00000 0.02447 0.02450 -3.05985 D12 -0.95132 0.00090 0.00000 0.03015 0.03019 -0.92114 D13 -2.98432 -0.00240 0.00000 -0.03293 -0.03217 -3.01649 D14 -0.91621 -0.00260 0.00000 -0.03717 -0.03641 -0.95262 D15 1.21681 -0.00233 0.00000 -0.03149 -0.03072 1.18609 D16 -1.17492 0.00172 0.00000 -0.00162 -0.00242 -1.17734 D17 0.89319 0.00152 0.00000 -0.00586 -0.00666 0.88652 D18 3.02621 0.00179 0.00000 -0.00018 -0.00097 3.02524 D19 1.96306 -0.00027 0.00000 -0.01795 -0.01810 1.94496 D20 -0.00525 -0.00149 0.00000 -0.00175 -0.00136 -0.00661 D21 -2.04450 0.00048 0.00000 0.01352 0.01332 -2.03118 D22 1.04087 0.00028 0.00000 0.01058 0.01068 1.05154 D23 -3.12199 0.00035 0.00000 0.01154 0.01155 -3.11044 D24 -1.05134 0.00068 0.00000 0.02186 0.02182 -1.02951 D25 -1.25530 -0.00060 0.00000 -0.01603 -0.01598 -1.27128 D26 0.86503 -0.00054 0.00000 -0.01507 -0.01511 0.84992 D27 2.93568 -0.00020 0.00000 -0.00475 -0.00484 2.93085 Item Value Threshold Converged? Maximum Force 0.035209 0.000450 NO RMS Force 0.004691 0.000300 NO Maximum Displacement 0.142221 0.001800 NO RMS Displacement 0.029209 0.001200 NO Predicted change in Energy=-5.308537D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595158 0.161370 -0.148730 2 8 0 -0.333362 1.043572 0.912834 3 7 0 0.757113 -0.545521 -0.570901 4 1 0 0.667467 -1.545688 -0.669478 5 6 0 -1.637615 -0.848935 0.264467 6 1 0 -2.570794 -0.324753 0.418022 7 1 0 -1.778099 -1.576351 -0.523612 8 1 0 -1.356900 -1.338730 1.187210 9 6 0 1.979086 -0.165112 0.179836 10 1 0 1.862175 -0.394330 1.228007 11 1 0 2.828418 -0.694424 -0.228370 12 1 0 2.131857 0.895530 0.069582 13 8 0 -0.719372 0.779044 -1.369565 14 1 0 0.406331 0.102831 -1.496277 15 1 0 -0.263142 1.930411 0.528323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404897 0.000000 3 N 1.583212 2.432246 0.000000 4 H 2.186194 3.195252 1.009004 0.000000 5 C 1.509359 2.388104 2.554334 2.582851 0.000000 6 H 2.112028 2.668943 3.478746 3.627626 1.081281 7 H 2.135312 3.318831 2.737178 2.450103 1.081637 8 H 2.148321 2.607350 2.861675 2.754666 1.081736 9 C 2.615584 2.710280 1.483757 2.085106 3.681753 10 H 2.871009 2.643346 2.116623 2.520596 3.658361 11 H 3.529816 3.784155 2.104710 2.364093 4.495800 12 H 2.832536 2.609654 2.092072 2.941121 4.158131 13 O 1.373822 2.329876 2.138304 2.796037 2.482649 14 H 1.679967 2.689973 1.183101 1.862633 2.860733 15 H 1.923056 0.969155 2.894728 3.792628 3.111842 6 7 8 9 10 6 H 0.000000 7 H 1.755431 0.000000 8 H 1.758788 1.777859 0.000000 9 C 4.558907 4.074662 3.677089 0.000000 10 H 4.506898 4.209149 3.354997 1.079292 0.000000 11 H 5.450319 4.699464 4.464962 1.080818 1.773335 12 H 4.870875 4.663671 4.290971 1.077245 1.754542 13 O 2.800286 2.717429 3.380607 3.251730 3.845591 14 H 3.565199 2.921893 3.519685 2.314024 3.128638 15 H 3.228497 3.962202 3.509661 3.088729 3.226600 11 12 13 14 15 11 H 0.000000 12 H 1.761229 0.000000 13 O 4.007524 3.195969 0.000000 14 H 2.847755 2.461244 1.319291 0.000000 15 H 4.125541 2.649045 2.266224 2.808425 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543796 -0.079880 0.060297 2 8 0 -0.278969 -1.270773 -0.636392 3 7 0 0.814386 0.709384 0.257684 4 1 0 0.744585 1.685694 0.012666 5 6 0 -1.554918 0.747006 -0.696047 6 1 0 -2.495888 0.214360 -0.690319 7 1 0 -1.696090 1.698643 -0.201681 8 1 0 -1.244092 0.894675 -1.721588 9 6 0 2.043351 0.082497 -0.288386 10 1 0 1.953687 -0.052001 -1.355505 11 1 0 2.895237 0.706617 -0.058317 12 1 0 2.170506 -0.881501 0.175291 13 8 0 -0.707299 -0.250009 1.413704 14 1 0 0.430000 0.414212 1.336966 15 1 0 -0.236325 -1.977868 0.025016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7723533 2.7919690 2.7377106 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3858089742 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.12D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995060 -0.098984 0.006651 0.003555 Ang= -11.39 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322883. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.154919570 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003749047 0.005465025 -0.004917151 2 8 0.000349680 -0.000554537 0.000681504 3 7 0.009825629 -0.013395731 0.015235872 4 1 0.000159585 0.000505078 -0.000508072 5 6 0.000591852 -0.000532988 0.000386920 6 1 0.000031649 0.000090919 -0.000068869 7 1 -0.000050490 0.000045437 -0.000005988 8 1 -0.000118309 -0.000129197 0.000066379 9 6 -0.000337942 -0.000166824 -0.000550512 10 1 0.000175430 0.000116398 0.000142289 11 1 0.000033392 0.000066152 -0.000000856 12 1 0.000289750 -0.000024788 0.000238964 13 8 -0.010962633 0.004858251 0.003510704 14 1 0.003835418 0.003566854 -0.014394071 15 1 -0.000073964 0.000089951 0.000182888 ------------------------------------------------------------------- Cartesian Forces: Max 0.015235872 RMS 0.004642615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015376566 RMS 0.002580357 Search for a local minimum. Step number 2 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.17D-03 DEPred=-5.31D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 1.6924D+00 8.9744D-01 Trust test= 1.16D+00 RLast= 2.99D-01 DXMaxT set to 1.01D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00335 0.00475 0.00570 0.02571 Eigenvalues --- 0.04504 0.05762 0.05860 0.06325 0.07701 Eigenvalues --- 0.07868 0.08712 0.10089 0.13293 0.14716 Eigenvalues --- 0.15866 0.16717 0.16871 0.17331 0.18997 Eigenvalues --- 0.19369 0.20229 0.23182 0.26053 0.30758 Eigenvalues --- 0.32530 0.35217 0.35481 0.35783 0.36003 Eigenvalues --- 0.36206 0.36401 0.36809 0.37267 0.44283 Eigenvalues --- 0.48555 0.51304 0.550501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.42100480D-03 EMin= 2.36441785D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06145939 RMS(Int)= 0.04422239 Iteration 2 RMS(Cart)= 0.02461136 RMS(Int)= 0.01866720 Iteration 3 RMS(Cart)= 0.01629302 RMS(Int)= 0.00514643 Iteration 4 RMS(Cart)= 0.00051820 RMS(Int)= 0.00512169 Iteration 5 RMS(Cart)= 0.00000402 RMS(Int)= 0.00512169 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00512169 Iteration 1 RMS(Cart)= 0.00084153 RMS(Int)= 0.00024623 Iteration 2 RMS(Cart)= 0.00006025 RMS(Int)= 0.00025428 Iteration 3 RMS(Cart)= 0.00000432 RMS(Int)= 0.00025545 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00025554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65487 0.00041 0.00352 0.01170 0.01522 2.67009 R2 2.99184 0.00609 0.15385 0.03738 0.18938 3.18122 R3 2.85228 0.00014 0.00425 0.00605 0.01030 2.86257 R4 2.59615 -0.00078 -0.04569 -0.08627 -0.13993 2.45622 R5 1.83144 0.00000 0.00172 -0.00022 0.00150 1.83294 R6 1.90674 -0.00047 0.00246 -0.00632 -0.00386 1.90288 R7 2.80390 0.00004 0.00575 -0.01295 -0.00721 2.79669 R8 2.23574 0.01538 0.00000 0.00000 0.00000 2.23574 R9 2.04332 0.00001 0.00015 0.00212 0.00227 2.04560 R10 2.04400 -0.00002 0.00012 -0.00008 0.00004 2.04404 R11 2.04419 0.00008 -0.00017 -0.00120 -0.00137 2.04282 R12 2.03957 0.00009 -0.00556 0.00172 -0.00384 2.03572 R13 2.04245 -0.00001 -0.00106 0.00157 0.00051 2.04296 R14 2.03570 -0.00001 -0.00303 0.00224 -0.00079 2.03491 R15 2.49310 0.00988 0.51143 0.04462 0.55852 3.05162 A1 1.89938 -0.00089 -0.06122 -0.04985 -0.12057 1.77880 A2 1.92002 0.00081 0.00627 -0.03716 -0.05029 1.86973 A3 1.98886 0.00003 0.01184 0.03366 0.05023 2.03909 A4 1.94341 -0.00211 -0.06906 -0.03770 -0.11134 1.83207 A5 1.61182 0.00392 0.06615 0.04963 0.11280 1.72461 A6 2.07347 -0.00159 0.03783 0.04053 0.08437 2.15784 A7 1.86327 0.00034 -0.02949 0.01143 -0.01806 1.84521 A8 1.97441 -0.00006 0.01824 0.01618 0.03110 2.00551 A9 2.04209 0.00068 -0.00041 0.00710 0.00410 2.04619 A10 1.95707 -0.00026 0.02493 0.03179 0.05403 2.01110 A11 1.88646 -0.00022 -0.01013 0.00914 -0.00099 1.88547 A12 1.91814 -0.00001 0.00080 0.00498 0.00576 1.92389 A13 1.93624 0.00029 0.00885 -0.01084 -0.00201 1.93423 A14 1.89378 0.00002 -0.00246 -0.00648 -0.00894 1.88484 A15 1.89898 -0.00001 -0.00151 -0.00273 -0.00423 1.89475 A16 1.92912 -0.00008 0.00389 0.00596 0.00980 1.93893 A17 1.92594 0.00025 -0.03994 0.00709 -0.03310 1.89283 A18 1.90765 -0.00007 0.01952 0.00443 0.02405 1.93170 A19 1.89382 0.00049 -0.01422 0.00293 -0.01169 1.88213 A20 1.92613 -0.00011 0.01153 -0.00106 0.01070 1.93684 A21 1.90061 -0.00033 0.00885 -0.01221 -0.00418 1.89642 A22 1.90931 -0.00022 0.01454 -0.00123 0.01326 1.92257 A23 1.34668 0.00347 0.03297 -0.02219 -0.01242 1.33426 D1 1.73466 0.00234 0.07406 0.11187 0.17744 1.91210 D2 -2.41501 -0.00033 -0.05036 0.00949 -0.03699 -2.45200 D3 -0.03635 -0.00182 0.02224 0.06468 0.09152 0.05518 D4 2.30948 -0.00053 -0.00769 0.02149 0.02210 2.33159 D5 -0.00555 -0.00077 -0.06448 -0.05240 -0.10868 -0.11423 D6 0.19019 0.00040 0.07570 0.12520 0.19375 0.38394 D7 -2.12485 0.00016 0.01891 0.05131 0.06297 -2.06188 D8 -1.94363 0.00088 0.01992 0.06697 0.08590 -1.85773 D9 2.02452 0.00064 -0.03687 -0.00691 -0.04488 1.97963 D10 1.15947 0.00046 0.05748 0.03012 0.08521 1.24468 D11 -3.05985 0.00035 0.04900 0.03050 0.07711 -2.98274 D12 -0.92114 0.00044 0.06038 0.03415 0.09216 -0.82898 D13 -3.01649 -0.00150 -0.06434 -0.08229 -0.14014 3.12656 D14 -0.95262 -0.00161 -0.07281 -0.08191 -0.14825 -1.10087 D15 1.18609 -0.00152 -0.06144 -0.07826 -0.13319 1.05289 D16 -1.17734 0.00116 -0.00485 -0.02227 -0.03123 -1.20857 D17 0.88652 0.00105 -0.01332 -0.02189 -0.03933 0.84719 D18 3.02524 0.00114 -0.00195 -0.01824 -0.02428 3.00095 D19 1.94496 0.00074 -0.03620 -0.02834 -0.06611 1.87885 D20 -0.00661 -0.00021 -0.00273 -0.00471 -0.00328 -0.00989 D21 -2.03118 0.00031 0.02664 -0.00416 0.02023 -2.01095 D22 1.05154 0.00019 0.02136 0.03862 0.06101 1.11256 D23 -3.11044 0.00017 0.02311 0.04472 0.06830 -3.04214 D24 -1.02951 0.00015 0.04365 0.04752 0.09143 -0.93808 D25 -1.27128 -0.00013 -0.03197 -0.02768 -0.05979 -1.33107 D26 0.84992 -0.00015 -0.03022 -0.02159 -0.05251 0.79742 D27 2.93085 -0.00017 -0.00967 -0.01878 -0.02937 2.90148 Item Value Threshold Converged? Maximum Force 0.010666 0.000450 NO RMS Force 0.001630 0.000300 NO Maximum Displacement 0.286538 0.001800 NO RMS Displacement 0.080962 0.001200 NO Predicted change in Energy=-5.326229D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670991 0.235212 -0.234328 2 8 0 -0.305191 1.025690 0.878221 3 7 0 0.764075 -0.578519 -0.569516 4 1 0 0.663663 -1.567972 -0.727219 5 6 0 -1.618336 -0.833770 0.270111 6 1 0 -2.559121 -0.358468 0.516645 7 1 0 -1.805963 -1.563673 -0.505794 8 1 0 -1.226954 -1.304815 1.160911 9 6 0 1.963860 -0.181053 0.200399 10 1 0 1.791415 -0.404729 1.239975 11 1 0 2.840661 -0.696513 -0.166031 12 1 0 2.087150 0.883276 0.092885 13 8 0 -0.819810 0.852008 -1.368713 14 1 0 0.557961 0.032103 -1.561678 15 1 0 -0.284414 1.940135 0.555479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412951 0.000000 3 N 1.683427 2.410967 0.000000 4 H 2.296894 3.200500 1.006960 0.000000 5 C 1.514807 2.356213 2.538898 2.596390 0.000000 6 H 2.116944 2.669613 3.503113 3.660115 1.082483 7 H 2.144258 3.297365 2.753122 2.479536 1.081661 8 H 2.151156 2.522065 2.736070 2.684906 1.081013 9 C 2.702722 2.657868 1.479943 2.115308 3.641843 10 H 2.940500 2.563731 2.088035 2.548492 3.570870 11 H 3.633797 3.735349 2.118710 2.411160 4.482378 12 H 2.852086 2.521969 2.079940 2.950848 4.087821 13 O 1.299775 2.311647 2.278995 2.910071 2.482989 14 H 1.820284 2.772247 1.183101 1.807688 2.973458 15 H 1.918332 0.969951 2.951028 3.853697 3.091170 6 7 8 9 10 6 H 0.000000 7 H 1.750756 0.000000 8 H 1.756509 1.783302 0.000000 9 C 4.537493 4.076997 3.516634 0.000000 10 H 4.410500 4.163170 3.150707 1.077258 0.000000 11 H 5.453253 4.739042 4.321609 1.081087 1.778457 12 H 4.827974 4.637057 4.112385 1.076828 1.749924 13 O 2.836377 2.748207 3.349127 3.358295 3.899120 14 H 3.766719 3.041303 3.519341 2.264267 3.092166 15 H 3.234096 3.964604 3.432875 3.111311 3.205618 11 12 13 14 15 11 H 0.000000 12 H 1.769336 0.000000 13 O 4.152518 3.253868 0.000000 14 H 2.772982 2.408421 1.614847 0.000000 15 H 4.151937 2.637282 2.274464 2.971958 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.615444 -0.136992 0.072311 2 8 0 -0.242212 -0.856963 -1.084741 3 7 0 0.849351 0.544715 0.545151 4 1 0 0.805274 1.522456 0.781897 5 6 0 -1.462334 1.033072 -0.384164 6 1 0 -2.417365 0.646183 -0.715831 7 1 0 -1.643740 1.708073 0.441339 8 1 0 -0.993370 1.547314 -1.211337 9 6 0 2.060622 0.129355 -0.196825 10 1 0 1.959722 0.449081 -1.220583 11 1 0 2.948020 0.550771 0.254488 12 1 0 2.108240 -0.946197 -0.174938 13 8 0 -0.865422 -0.833005 1.141185 14 1 0 0.550393 -0.129499 1.470239 15 1 0 -0.298629 -1.794045 -0.840818 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7647239 2.7398825 2.7212675 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.0150927694 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.16D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976455 -0.213958 0.021826 0.016756 Ang= -24.92 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322924. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.159350475 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004900919 -0.004860555 0.014611443 2 8 -0.004966709 0.009627796 -0.002558625 3 7 -0.003997534 0.032965301 -0.067496949 4 1 0.001050745 -0.001796918 0.003818510 5 6 -0.005551742 0.001145984 -0.003827224 6 1 -0.000247398 0.000074772 0.000262812 7 1 0.000419598 -0.000840297 0.000174059 8 1 0.000242615 0.000331494 -0.001055742 9 6 -0.001862368 -0.001488657 0.001111550 10 1 0.002054616 -0.000047664 0.001348359 11 1 -0.000021909 0.000022230 0.000057468 12 1 0.001700971 -0.000899784 0.000608280 13 8 -0.007969408 0.001665349 0.003955966 14 1 0.022279312 -0.036633102 0.046155526 15 1 0.001770130 0.000734051 0.002834566 ------------------------------------------------------------------- Cartesian Forces: Max 0.067496949 RMS 0.015048788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055218640 RMS 0.007859633 Search for a local minimum. Step number 3 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.43D-03 DEPred=-5.33D-03 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 8.02D-01 DXNew= 1.6924D+00 2.4069D+00 Trust test= 8.32D-01 RLast= 8.02D-01 DXMaxT set to 1.69D+00 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00336 0.00465 0.00589 0.00611 Eigenvalues --- 0.02856 0.05712 0.05833 0.06234 0.07549 Eigenvalues --- 0.08055 0.08446 0.10335 0.13629 0.14882 Eigenvalues --- 0.15895 0.16712 0.16895 0.17268 0.19243 Eigenvalues --- 0.20243 0.20599 0.23245 0.26304 0.31201 Eigenvalues --- 0.32774 0.35199 0.35626 0.35791 0.36197 Eigenvalues --- 0.36228 0.36407 0.36832 0.38956 0.45234 Eigenvalues --- 0.48756 0.50711 0.550041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.63681083D-02 EMin= 2.27673956D-03 Quartic linear search produced a step of 1.53587. Iteration 1 RMS(Cart)= 0.10654299 RMS(Int)= 0.13404300 Iteration 2 RMS(Cart)= 0.04194749 RMS(Int)= 0.10341571 Iteration 3 RMS(Cart)= 0.02441953 RMS(Int)= 0.07775567 Iteration 4 RMS(Cart)= 0.02330108 RMS(Int)= 0.05308279 Iteration 5 RMS(Cart)= 0.02299545 RMS(Int)= 0.03007720 Iteration 6 RMS(Cart)= 0.02292030 RMS(Int)= 0.01629846 Iteration 7 RMS(Cart)= 0.00100820 RMS(Int)= 0.01626284 Iteration 8 RMS(Cart)= 0.00000252 RMS(Int)= 0.01626284 Iteration 9 RMS(Cart)= 0.00000007 RMS(Int)= 0.01626284 Iteration 1 RMS(Cart)= 0.00177687 RMS(Int)= 0.00038516 Iteration 2 RMS(Cart)= 0.00007110 RMS(Int)= 0.00039248 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00039307 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00039310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67009 0.00519 0.02338 0.00928 0.03266 2.70275 R2 3.18122 0.01000 0.29086 0.17467 0.46504 3.64626 R3 2.86257 0.00123 0.01581 0.00585 0.02167 2.88424 R4 2.45622 -0.00693 -0.21491 -0.07738 -0.30771 2.14851 R5 1.83294 -0.00021 0.00231 -0.00228 0.00002 1.83297 R6 1.90288 0.00106 -0.00593 0.00992 0.00399 1.90687 R7 2.79669 0.00249 -0.01107 0.01826 0.00719 2.80387 R8 2.23574 -0.05522 0.00000 0.00000 0.00000 2.23574 R9 2.04560 0.00031 0.00349 0.00197 0.00546 2.05105 R10 2.04404 0.00037 0.00007 0.00100 0.00107 2.04511 R11 2.04282 -0.00093 -0.00210 -0.00343 -0.00553 2.03729 R12 2.03572 0.00098 -0.00590 0.00411 -0.00180 2.03393 R13 2.04296 -0.00005 0.00078 -0.00008 0.00070 2.04366 R14 2.03491 -0.00076 -0.00121 -0.00512 -0.00633 2.02858 R15 3.05162 0.01495 0.85782 0.37967 1.23717 4.28879 A1 1.77880 0.00556 -0.18519 -0.00335 -0.21934 1.55946 A2 1.86973 0.00072 -0.07724 0.02771 -0.10623 1.76350 A3 2.03909 -0.00069 0.07714 -0.00238 0.08794 2.12703 A4 1.83207 0.00670 -0.17100 -0.02123 -0.20287 1.62920 A5 1.72461 -0.00993 0.17324 0.01303 0.17935 1.90397 A6 2.15784 -0.00075 0.12959 -0.01794 0.12216 2.28001 A7 1.84521 0.00601 -0.02774 0.03291 0.00517 1.85038 A8 2.00551 -0.00106 0.04776 -0.01166 0.02766 2.03317 A9 2.04619 0.00498 0.00629 0.01528 0.01438 2.06057 A10 2.01110 -0.00436 0.08298 -0.03449 0.04130 2.05240 A11 1.88547 0.00038 -0.00152 -0.00640 -0.00792 1.87756 A12 1.92389 0.00047 0.00884 -0.00598 0.00280 1.92669 A13 1.93423 -0.00091 -0.00309 0.00891 0.00576 1.93999 A14 1.88484 0.00009 -0.01373 0.00673 -0.00701 1.87783 A15 1.89475 0.00025 -0.00650 0.00198 -0.00452 1.89022 A16 1.93893 -0.00025 0.01505 -0.00521 0.00974 1.94866 A17 1.89283 0.00302 -0.05084 0.01091 -0.04022 1.85262 A18 1.93170 -0.00123 0.03693 -0.00614 0.03076 1.96247 A19 1.88213 0.00236 -0.01796 0.01900 0.00025 1.88238 A20 1.93684 -0.00143 0.01644 -0.01216 0.00476 1.94160 A21 1.89642 -0.00135 -0.00642 -0.00561 -0.01329 1.88313 A22 1.92257 -0.00121 0.02036 -0.00491 0.01495 1.93752 A23 1.33426 -0.00525 -0.01907 0.03906 -0.04932 1.28494 D1 1.91210 -0.00674 0.27252 -0.01033 0.23000 2.14210 D2 -2.45200 0.00311 -0.05681 -0.02569 -0.06100 -2.51300 D3 0.05518 0.00196 0.14057 -0.02285 0.12841 0.18359 D4 2.33159 0.00134 0.03395 0.01099 0.07527 2.40686 D5 -0.11423 0.00374 -0.16692 0.06670 -0.06987 -0.18410 D6 0.38394 -0.00373 0.29758 -0.01084 0.25975 0.64369 D7 -2.06188 -0.00133 0.09671 0.04488 0.11461 -1.94727 D8 -1.85773 -0.00102 0.13193 0.01179 0.14036 -1.71738 D9 1.97963 0.00137 -0.06893 0.06750 -0.00479 1.97485 D10 1.24468 -0.00361 0.13087 -0.01291 0.10399 1.34868 D11 -2.98274 -0.00301 0.11842 -0.01194 0.09250 -2.89025 D12 -0.82898 -0.00363 0.14154 -0.01658 0.11102 -0.71796 D13 3.12656 0.00559 -0.21524 -0.01481 -0.20724 2.91931 D14 -1.10087 0.00619 -0.22769 -0.01383 -0.21874 -1.31961 D15 1.05289 0.00558 -0.20457 -0.01848 -0.20022 0.85268 D16 -1.20857 -0.00245 -0.04796 -0.02492 -0.08172 -1.29029 D17 0.84719 -0.00185 -0.06041 -0.02394 -0.09322 0.75397 D18 3.00095 -0.00247 -0.03730 -0.02858 -0.07469 2.92626 D19 1.87885 0.00031 -0.10154 -0.01907 -0.12801 1.75083 D20 -0.00989 -0.00016 -0.00503 -0.02198 -0.01248 -0.02237 D21 -2.01095 -0.00048 0.03107 0.00351 0.02974 -1.98121 D22 1.11256 0.00009 0.09371 -0.00414 0.09161 1.20416 D23 -3.04214 -0.00049 0.10489 -0.01596 0.08984 -2.95230 D24 -0.93808 -0.00122 0.14043 -0.01369 0.12769 -0.81039 D25 -1.33107 0.00118 -0.09183 0.04273 -0.04966 -1.38073 D26 0.79742 0.00061 -0.08065 0.03092 -0.05142 0.74599 D27 2.90148 -0.00012 -0.04511 0.03318 -0.01357 2.88790 Item Value Threshold Converged? Maximum Force 0.013626 0.000450 NO RMS Force 0.003380 0.000300 NO Maximum Displacement 0.622919 0.001800 NO RMS Displacement 0.161200 0.001200 NO Predicted change in Energy=-6.369828D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858519 0.379119 -0.371826 2 8 0 -0.302000 1.022554 0.777887 3 7 0 0.781360 -0.615781 -0.581605 4 1 0 0.688258 -1.592560 -0.817106 5 6 0 -1.591572 -0.792816 0.275253 6 1 0 -2.510834 -0.407487 0.704799 7 1 0 -1.862433 -1.527150 -0.472141 8 1 0 -1.004689 -1.229258 1.067315 9 6 0 1.950696 -0.215131 0.239149 10 1 0 1.705515 -0.472305 1.255115 11 1 0 2.863631 -0.700135 -0.078461 12 1 0 2.042324 0.852909 0.182165 13 8 0 -1.073951 0.947714 -1.332516 14 1 0 0.887595 -0.145264 -1.661908 15 1 0 -0.337375 1.974506 0.595226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430232 0.000000 3 N 1.929518 2.388730 0.000000 4 H 2.545253 3.219229 1.009072 0.000000 5 C 1.526273 2.282807 2.529102 2.651503 0.000000 6 H 2.123208 2.632358 3.540729 3.735610 1.085370 7 H 2.156796 3.240141 2.798610 2.574743 1.082225 8 H 2.163185 2.376594 2.507042 2.559121 1.078089 9 C 2.935663 2.626165 1.483746 2.146331 3.589246 10 H 3.153749 2.548031 2.061113 2.565908 3.454510 11 H 3.886548 3.704350 2.143856 2.464603 4.470183 12 H 2.991032 2.424772 2.080967 2.968561 3.990273 13 O 1.136941 2.248401 2.539796 3.134329 2.425345 14 H 2.233429 2.954917 1.183101 1.687629 3.212194 15 H 1.937019 0.969964 3.057137 3.971217 3.055072 6 7 8 9 10 6 H 0.000000 7 H 1.749073 0.000000 8 H 1.753624 1.787285 0.000000 9 C 4.489886 4.094787 3.232431 0.000000 10 H 4.252605 4.101995 2.820187 1.076308 0.000000 11 H 5.439118 4.814002 4.068989 1.081460 1.780889 12 H 4.753208 4.619516 3.795155 1.073477 1.738060 13 O 2.837579 2.736220 3.240862 3.601503 4.054345 14 H 4.149624 3.299668 3.493485 2.179239 3.047125 15 H 3.226426 3.965687 3.306401 3.186937 3.255109 11 12 13 14 15 11 H 0.000000 12 H 1.776067 0.000000 13 O 4.448888 3.466181 0.000000 14 H 2.592277 2.393815 2.269529 0.000000 15 H 4.225399 2.662999 2.305002 3.329959 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795067 -0.186592 0.126017 2 8 0 -0.232478 -0.746533 -1.063742 3 7 0 0.953096 0.463418 0.620439 4 1 0 0.995250 1.397345 1.000212 5 6 0 -1.256484 1.176562 -0.382327 6 1 0 -2.175747 1.024758 -0.939050 7 1 0 -1.481797 1.832350 0.448568 8 1 0 -0.526728 1.611708 -1.045938 9 6 0 2.121742 -0.015150 -0.158498 10 1 0 2.029571 0.424049 -1.136786 11 1 0 3.062704 0.250877 0.303426 12 1 0 2.032629 -1.079600 -0.265072 13 8 0 -1.199486 -0.840027 0.963933 14 1 0 0.867613 -0.168297 1.617111 15 1 0 -0.440600 -1.693561 -1.038218 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9465561 2.6189722 2.5574718 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.2746660335 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.26D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997672 -0.034947 0.027124 0.051903 Ang= -7.82 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322749. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.153335609 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007308749 -0.090317835 0.187963629 2 8 -0.008474497 0.028705190 -0.005074185 3 7 0.035471601 0.030047541 -0.130343884 4 1 0.004806802 -0.006038985 0.014898579 5 6 -0.013490061 -0.002005389 -0.014144046 6 1 -0.000360774 0.000300308 0.000094198 7 1 0.000414008 -0.002802014 0.000815956 8 1 -0.000204750 0.002092248 -0.003328371 9 6 -0.006791213 -0.010156310 0.004143934 10 1 0.005037983 0.000034408 0.003356456 11 1 0.001419714 0.000098964 0.000396307 12 1 0.001788814 0.000350106 -0.000539552 13 8 -0.031350524 0.081571392 -0.145406728 14 1 -0.001008606 -0.034530639 0.081705847 15 1 0.005432754 0.002651014 0.005461860 ------------------------------------------------------------------- Cartesian Forces: Max 0.187963629 RMS 0.047429385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.160365344 RMS 0.024666385 Search for a local minimum. Step number 4 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 DE= 6.01D-03 DEPred=-6.37D-03 R=-9.44D-01 Trust test=-9.44D-01 RLast= 1.56D+00 DXMaxT set to 8.46D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00335 0.00474 0.00581 0.01301 Eigenvalues --- 0.02896 0.05593 0.05842 0.06098 0.07356 Eigenvalues --- 0.08045 0.08304 0.10497 0.13821 0.14793 Eigenvalues --- 0.15902 0.16625 0.16903 0.17187 0.18954 Eigenvalues --- 0.19923 0.20601 0.22872 0.25347 0.31355 Eigenvalues --- 0.33222 0.35374 0.35666 0.35896 0.36186 Eigenvalues --- 0.36367 0.36697 0.37453 0.43778 0.47485 Eigenvalues --- 0.49290 0.54900 0.782691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.19889199D-02 EMin= 2.36719874D-03 Quartic linear search produced a step of -0.46929. Iteration 1 RMS(Cart)= 0.07044389 RMS(Int)= 0.00419656 Iteration 2 RMS(Cart)= 0.00353013 RMS(Int)= 0.00293470 Iteration 3 RMS(Cart)= 0.00001015 RMS(Int)= 0.00293469 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00293469 Iteration 1 RMS(Cart)= 0.00040405 RMS(Int)= 0.00009060 Iteration 2 RMS(Cart)= 0.00001722 RMS(Int)= 0.00009243 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00009258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70275 0.01323 -0.01533 0.00240 -0.01293 2.68982 R2 3.64626 0.04221 -0.21824 0.20573 -0.01227 3.63399 R3 2.88424 0.00138 -0.01017 -0.00634 -0.01651 2.86773 R4 2.14851 0.16037 0.14441 0.06136 0.20937 2.35788 R5 1.83297 0.00138 -0.00001 0.00135 0.00134 1.83430 R6 1.90687 0.00193 -0.00187 0.00617 0.00430 1.91117 R7 2.80387 0.00260 -0.00337 0.01810 0.01473 2.81860 R8 2.23574 -0.08064 0.00000 0.00000 0.00000 2.23574 R9 2.05105 0.00045 -0.00256 0.00127 -0.00129 2.04976 R10 2.04511 0.00123 -0.00050 -0.00126 -0.00176 2.04335 R11 2.03729 -0.00340 0.00259 -0.00387 -0.00127 2.03602 R12 2.03393 0.00201 0.00084 0.00412 0.00497 2.03889 R13 2.04366 0.00104 -0.00033 0.00018 -0.00015 2.04351 R14 2.02858 0.00053 0.00297 -0.00387 -0.00090 2.02768 R15 4.28879 0.00540 -0.58060 0.40991 -0.17096 4.11783 A1 1.55946 0.01955 0.10294 -0.01831 0.08777 1.64723 A2 1.76350 0.01656 0.04985 0.03771 0.09844 1.86194 A3 2.12703 -0.01086 -0.04127 -0.00421 -0.04766 2.07936 A4 1.62920 0.01678 0.09521 -0.01813 0.07681 1.70601 A5 1.90397 -0.02425 -0.08417 0.01737 -0.06486 1.83910 A6 2.28001 -0.00652 -0.05733 -0.02274 -0.08235 2.19766 A7 1.85038 0.01396 -0.00243 0.04024 0.03782 1.88820 A8 2.03317 0.00213 -0.01298 -0.00396 -0.01598 2.01720 A9 2.06057 0.00867 -0.00675 0.02036 0.01449 2.07505 A10 2.05240 -0.01306 -0.01938 -0.01702 -0.03539 2.01701 A11 1.87756 0.00010 0.00372 -0.00848 -0.00477 1.87279 A12 1.92669 0.00347 -0.00131 0.00131 0.00002 1.92671 A13 1.93999 -0.00354 -0.00270 0.00438 0.00169 1.94169 A14 1.87783 -0.00040 0.00329 0.00115 0.00444 1.88227 A15 1.89022 0.00123 0.00212 0.00179 0.00391 1.89414 A16 1.94866 -0.00077 -0.00457 -0.00057 -0.00511 1.94355 A17 1.85262 0.00827 0.01887 0.00640 0.02516 1.87778 A18 1.96247 -0.00070 -0.01444 -0.00254 -0.01687 1.94559 A19 1.88238 0.00046 -0.00012 0.01805 0.01798 1.90035 A20 1.94160 -0.00393 -0.00224 -0.01094 -0.01321 1.92839 A21 1.88313 -0.00183 0.00624 -0.00885 -0.00281 1.88032 A22 1.93752 -0.00182 -0.00701 -0.00133 -0.00811 1.92941 A23 1.28494 -0.03448 0.02315 -0.03244 0.00585 1.29079 D1 2.14210 -0.01471 -0.10794 0.02929 -0.07406 2.06804 D2 -2.51300 0.00619 0.02863 0.00725 0.03348 -2.47952 D3 0.18359 0.00402 -0.06026 0.02164 -0.04081 0.14278 D4 2.40686 0.00351 -0.03533 0.04496 0.00408 2.41094 D5 -0.18410 0.01182 0.03279 0.05165 0.07912 -0.10498 D6 0.64369 -0.01419 -0.12190 0.00824 -0.10924 0.53445 D7 -1.94727 -0.00588 -0.05378 0.01492 -0.03421 -1.98148 D8 -1.71738 -0.00550 -0.06587 0.03671 -0.02838 -1.74576 D9 1.97485 0.00282 0.00225 0.04339 0.04665 2.02150 D10 1.34868 -0.00954 -0.04880 -0.00429 -0.05193 1.29675 D11 -2.89025 -0.00806 -0.04341 -0.00712 -0.04936 -2.93960 D12 -0.71796 -0.00908 -0.05210 -0.00377 -0.05472 -0.77268 D13 2.91931 0.01466 0.09726 -0.02431 0.06974 2.98905 D14 -1.31961 0.01614 0.10265 -0.02714 0.07231 -1.24730 D15 0.85268 0.01512 0.09396 -0.02379 0.06695 0.91963 D16 -1.29029 -0.00639 0.03835 -0.03017 0.01023 -1.28007 D17 0.75397 -0.00492 0.04375 -0.03300 0.01279 0.76677 D18 2.92626 -0.00593 0.03505 -0.02965 0.00743 2.93369 D19 1.75083 -0.00565 0.06008 -0.03831 0.02275 1.77358 D20 -0.02237 -0.00819 0.00586 -0.02525 -0.02126 -0.04363 D21 -1.98121 -0.00279 -0.01396 -0.00007 -0.01414 -1.99535 D22 1.20416 -0.00104 -0.04299 0.00976 -0.03323 1.17093 D23 -2.95230 -0.00081 -0.04216 -0.00102 -0.04314 -2.99544 D24 -0.81039 -0.00324 -0.05993 0.00824 -0.05193 -0.86232 D25 -1.38073 0.00248 0.02330 0.01223 0.03567 -1.34506 D26 0.74599 0.00271 0.02413 0.00145 0.02576 0.77175 D27 2.88790 0.00028 0.00637 0.01071 0.01697 2.90488 Item Value Threshold Converged? Maximum Force 0.163568 0.000450 NO RMS Force 0.022630 0.000300 NO Maximum Displacement 0.215920 0.001800 NO RMS Displacement 0.068964 0.001200 NO Predicted change in Energy=-2.052039D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.838551 0.339287 -0.296728 2 8 0 -0.345231 1.090066 0.807360 3 7 0 0.811551 -0.606719 -0.580027 4 1 0 0.719872 -1.592872 -0.784766 5 6 0 -1.638160 -0.813085 0.282569 6 1 0 -2.573581 -0.404457 0.649385 7 1 0 -1.871387 -1.534824 -0.488079 8 1 0 -1.118949 -1.273211 1.106903 9 6 0 2.008391 -0.224786 0.223962 10 1 0 1.808793 -0.488141 1.251048 11 1 0 2.898998 -0.726283 -0.129168 12 1 0 2.132389 0.840024 0.177743 13 8 0 -1.073197 0.924786 -1.373287 14 1 0 0.840525 -0.082537 -1.640272 15 1 0 -0.383456 2.031667 0.574706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423392 0.000000 3 N 1.923025 2.478320 0.000000 4 H 2.529842 3.296584 1.011346 0.000000 5 C 1.517537 2.359884 2.605330 2.703255 0.000000 6 H 2.111542 2.687768 3.607143 3.783642 1.084686 7 H 2.148408 3.301115 2.840421 2.608834 1.081296 8 H 2.156143 2.504685 2.648919 2.657416 1.077415 9 C 2.948623 2.758392 1.491541 2.132950 3.694166 10 H 3.176268 2.706920 2.088394 2.559438 3.595139 11 H 3.890088 3.834218 2.138925 2.435031 4.556628 12 H 3.049975 2.568568 2.100451 2.973317 4.118349 13 O 1.247737 2.304881 2.554808 3.146435 2.466017 14 H 2.191425 2.961743 1.183101 1.739988 3.221009 15 H 1.957207 0.970671 3.118098 4.025268 3.122857 6 7 8 9 10 6 H 0.000000 7 H 1.750608 0.000000 8 H 1.754996 1.782855 0.000000 9 C 4.605185 4.156426 3.414533 0.000000 10 H 4.424274 4.202837 3.034599 1.078936 0.000000 11 H 5.537042 4.851714 4.239210 1.081379 1.774896 12 H 4.890535 4.702494 3.987519 1.073001 1.738022 13 O 2.847673 2.733200 3.314307 3.656350 4.146006 14 H 4.123382 3.284989 3.578298 2.204430 3.076002 15 H 3.276724 4.007906 3.427303 3.306892 3.407760 11 12 13 14 15 11 H 0.000000 12 H 1.770650 0.000000 13 O 4.477967 3.562115 0.000000 14 H 2.633468 2.413547 2.179062 0.000000 15 H 4.344679 2.811952 2.344271 3.297593 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759203 -0.144399 0.090083 2 8 0 -0.292273 -0.888409 -1.029949 3 7 0 0.984706 0.508817 0.569786 4 1 0 1.026373 1.481267 0.844425 5 6 0 -1.321921 1.155519 -0.454417 6 1 0 -2.273409 0.924706 -0.921256 7 1 0 -1.508446 1.852113 0.351291 8 1 0 -0.669926 1.581885 -1.198687 9 6 0 2.174484 -0.002597 -0.170199 10 1 0 2.106294 0.356645 -1.185284 11 1 0 3.097108 0.327689 0.287029 12 1 0 2.131110 -1.074330 -0.199172 13 8 0 -1.171718 -0.755906 1.096432 14 1 0 0.842474 -0.082729 1.584463 15 1 0 -0.492747 -1.825588 -0.875974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7350260 2.5044137 2.4594155 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 265.9860927623 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.32D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Lowest energy guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998688 0.009036 0.018810 0.046760 Ang= 5.87 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999014 0.043042 -0.010104 -0.003916 Ang= 5.09 deg. Keep R1 ints in memory in canonical form, NReq=4322540. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.173873117 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020090694 0.020208470 0.010863921 2 8 -0.008056102 0.002768919 -0.009425089 3 7 0.016963166 0.041932181 -0.107407440 4 1 0.003060156 -0.000440496 0.008328505 5 6 -0.002564306 0.002304980 -0.007130890 6 1 0.000192954 0.000106223 0.000080242 7 1 0.001260231 -0.000579008 0.000199882 8 1 0.000933556 0.000821942 -0.000641679 9 6 -0.007699834 -0.009127581 0.003048455 10 1 0.001942460 -0.000756100 0.000869983 11 1 0.001721145 0.000619834 0.000449791 12 1 -0.000458836 0.001925890 -0.001856400 13 8 0.005840964 -0.014587669 0.022128132 14 1 0.003941700 -0.043016526 0.081261478 15 1 0.003013441 -0.002181057 -0.000768891 ------------------------------------------------------------------- Cartesian Forces: Max 0.107407440 RMS 0.023193769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089920963 RMS 0.012445812 Search for a local minimum. Step number 5 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 DE= -1.45D-02 DEPred=-2.05D-02 R= 7.08D-01 TightC=F SS= 1.41D+00 RLast= 1.26D+00 DXNew= 1.4231D+00 3.7917D+00 Trust test= 7.08D-01 RLast= 1.26D+00 DXMaxT set to 1.42D+00 ITU= 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00121 0.00253 0.00338 0.00477 0.00674 Eigenvalues --- 0.02982 0.05668 0.05879 0.06260 0.07687 Eigenvalues --- 0.08078 0.08771 0.10025 0.13856 0.14818 Eigenvalues --- 0.15806 0.16629 0.17076 0.17624 0.18566 Eigenvalues --- 0.19660 0.21607 0.23124 0.25738 0.31058 Eigenvalues --- 0.32941 0.35484 0.35746 0.35975 0.36229 Eigenvalues --- 0.36371 0.36666 0.38125 0.44399 0.48440 Eigenvalues --- 0.49838 0.54961 0.941801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.97854559D-03 EMin= 1.20678175D-03 Quartic linear search produced a step of 0.53471. Iteration 1 RMS(Cart)= 0.06655387 RMS(Int)= 0.08122395 Iteration 2 RMS(Cart)= 0.04591464 RMS(Int)= 0.05135064 Iteration 3 RMS(Cart)= 0.02268053 RMS(Int)= 0.02649016 Iteration 4 RMS(Cart)= 0.02320704 RMS(Int)= 0.00379062 Iteration 5 RMS(Cart)= 0.00173826 RMS(Int)= 0.00335343 Iteration 6 RMS(Cart)= 0.00000933 RMS(Int)= 0.00335343 Iteration 7 RMS(Cart)= 0.00000005 RMS(Int)= 0.00335343 Iteration 1 RMS(Cart)= 0.00045269 RMS(Int)= 0.00008613 Iteration 2 RMS(Cart)= 0.00001440 RMS(Int)= 0.00008744 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00008753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68982 -0.00934 0.01055 -0.03230 -0.02175 2.66807 R2 3.63399 0.01659 0.24210 0.18744 0.42982 4.06381 R3 2.86773 -0.00478 0.00276 -0.01382 -0.01107 2.85666 R4 2.35788 -0.03027 -0.05258 -0.05673 -0.11299 2.24489 R5 1.83430 -0.00205 0.00073 -0.00390 -0.00318 1.83113 R6 1.91117 -0.00153 0.00443 0.00282 0.00726 1.91842 R7 2.81860 -0.00413 0.01172 0.00141 0.01313 2.83173 R8 2.23574 -0.08992 0.00000 0.00000 0.00000 2.23574 R9 2.04976 -0.00010 0.00223 0.00099 0.00321 2.05297 R10 2.04335 -0.00003 -0.00037 0.00013 -0.00024 2.04311 R11 2.03602 -0.00039 -0.00364 -0.00201 -0.00564 2.03038 R12 2.03889 0.00065 0.00169 0.00086 0.00256 2.04145 R13 2.04351 0.00098 0.00029 0.00297 0.00326 2.04677 R14 2.02768 0.00194 -0.00387 0.00717 0.00330 2.03098 R15 4.11783 0.00678 0.57011 0.24448 0.81421 4.93204 A1 1.64723 0.00527 -0.07036 0.00734 -0.06308 1.58415 A2 1.86194 0.00394 -0.00416 0.03476 0.01922 1.88116 A3 2.07936 -0.00236 0.02154 0.00320 0.02571 2.10508 A4 1.70601 0.00564 -0.06740 -0.03033 -0.09473 1.61129 A5 1.83910 -0.01034 0.06122 -0.00810 0.04836 1.88746 A6 2.19766 -0.00065 0.02129 -0.01698 0.00531 2.20297 A7 1.88820 -0.00012 0.02298 0.01521 0.03819 1.92639 A8 2.01720 0.00359 0.00625 0.00392 0.00863 2.02583 A9 2.07505 -0.00096 0.01543 -0.01514 -0.00073 2.07432 A10 2.01701 -0.00503 0.00316 -0.04688 -0.04460 1.97241 A11 1.87279 0.00038 -0.00678 -0.00061 -0.00740 1.86539 A12 1.92671 0.00016 0.00151 -0.00260 -0.00112 1.92559 A13 1.94169 -0.00211 0.00399 -0.00368 0.00030 1.94199 A14 1.88227 0.00056 -0.00137 0.00569 0.00431 1.88658 A15 1.89414 0.00074 -0.00033 0.00404 0.00373 1.89786 A16 1.94355 0.00037 0.00247 -0.00233 0.00012 1.94367 A17 1.87778 0.00286 -0.00805 0.01129 0.00323 1.88100 A18 1.94559 0.00196 0.00743 0.01431 0.02158 1.96717 A19 1.90035 -0.00317 0.00974 -0.00549 0.00411 1.90446 A20 1.92839 -0.00184 -0.00451 -0.00726 -0.01182 1.91657 A21 1.88032 0.00072 -0.00861 0.00188 -0.00671 1.87361 A22 1.92941 -0.00050 0.00366 -0.01444 -0.01105 1.91835 A23 1.29079 -0.00581 -0.02325 0.02120 -0.02163 1.26916 D1 2.06804 -0.00776 0.08338 -0.11997 -0.04106 2.02698 D2 -2.47952 0.00034 -0.01472 -0.14511 -0.15908 -2.63859 D3 0.14278 0.00184 0.04684 -0.11590 -0.06534 0.07744 D4 2.41094 0.00026 0.04243 -0.06953 -0.02156 2.38938 D5 -0.10498 0.00581 0.00495 0.03955 0.05038 -0.05460 D6 0.53445 -0.00532 0.08048 -0.10236 -0.02709 0.50736 D7 -1.98148 0.00023 0.04299 0.00673 0.04485 -1.93663 D8 -1.74576 -0.00301 0.05988 -0.06550 -0.00647 -1.75222 D9 2.02150 0.00255 0.02239 0.04359 0.06547 2.08697 D10 1.29675 -0.00247 0.02784 0.03993 0.06730 1.36405 D11 -2.93960 -0.00148 0.02307 0.04498 0.06758 -2.87202 D12 -0.77268 -0.00240 0.03011 0.03748 0.06714 -0.70554 D13 2.98905 0.00559 -0.07352 0.04408 -0.02718 2.96187 D14 -1.24730 0.00658 -0.07830 0.04912 -0.02690 -1.27420 D15 0.91963 0.00566 -0.07126 0.04163 -0.02735 0.89228 D16 -1.28007 -0.00359 -0.03823 -0.00137 -0.04142 -1.32149 D17 0.76677 -0.00261 -0.04300 0.00368 -0.04114 0.72563 D18 2.93369 -0.00352 -0.03596 -0.00382 -0.04158 2.89211 D19 1.77358 -0.00219 -0.05629 -0.00820 -0.06426 1.70933 D20 -0.04363 -0.00096 -0.01804 -0.01330 -0.02963 -0.07327 D21 -1.99535 0.00091 0.00834 0.04532 0.05411 -1.94124 D22 1.17093 -0.00106 0.03121 -0.04058 -0.00897 1.16196 D23 -2.99544 -0.00027 0.02497 -0.03346 -0.00815 -3.00359 D24 -0.86232 -0.00178 0.04051 -0.04601 -0.00496 -0.86727 D25 -1.34506 0.00152 -0.00748 0.05093 0.04300 -1.30206 D26 0.77175 0.00230 -0.01372 0.05806 0.04382 0.81557 D27 2.90488 0.00079 0.00182 0.04550 0.04701 2.95189 Item Value Threshold Converged? Maximum Force 0.026359 0.000450 NO RMS Force 0.005035 0.000300 NO Maximum Displacement 0.400937 0.001800 NO RMS Displacement 0.100574 0.001200 NO Predicted change in Energy=-1.283963D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.993291 0.426376 -0.298026 2 8 0 -0.421019 1.152534 0.769030 3 7 0 0.855647 -0.626151 -0.611344 4 1 0 0.777901 -1.624345 -0.779171 5 6 0 -1.662875 -0.797894 0.283351 6 1 0 -2.607425 -0.469273 0.707693 7 1 0 -1.876739 -1.515184 -0.496828 8 1 0 -1.067128 -1.234354 1.063727 9 6 0 2.044727 -0.263718 0.225432 10 1 0 1.827168 -0.542960 1.246077 11 1 0 2.952729 -0.753954 -0.103691 12 1 0 2.176843 0.802703 0.206129 13 8 0 -1.285363 0.971113 -1.312505 14 1 0 1.046799 -0.143246 -1.674354 15 1 0 -0.389969 2.097267 0.555828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411882 0.000000 3 N 2.150477 2.588248 0.000000 4 H 2.752104 3.397851 1.015186 0.000000 5 C 1.511681 2.362680 2.678231 2.787357 0.000000 6 H 2.102162 2.722937 3.709088 3.873679 1.086385 7 H 2.142349 3.292148 2.875661 2.671844 1.081167 8 H 2.148918 2.490288 2.621610 2.636759 1.074430 9 C 3.159081 2.895026 1.498487 2.113145 3.746333 10 H 3.358401 2.855979 2.097805 2.524279 3.629357 11 H 4.123350 3.972218 2.161434 2.437976 4.632011 12 H 3.231957 2.681069 2.110792 2.969581 4.160686 13 O 1.187944 2.261149 2.761666 3.358259 2.412189 14 H 2.526007 3.131080 1.183101 1.751375 3.406392 15 H 1.971026 0.968990 3.214165 4.122686 3.174349 6 7 8 9 10 6 H 0.000000 7 H 1.754623 0.000000 8 H 1.756310 1.780356 0.000000 9 C 4.681596 4.179202 3.365786 0.000000 10 H 4.467762 4.207358 2.981313 1.080289 0.000000 11 H 5.626250 4.904874 4.213419 1.083106 1.770107 12 H 4.975812 4.722105 3.925356 1.074747 1.736252 13 O 2.811362 2.682672 3.249337 3.870343 4.304255 14 H 4.374219 3.437421 3.627161 2.149316 3.049207 15 H 3.395187 4.045785 3.437471 3.407516 3.516098 11 12 13 14 15 11 H 0.000000 12 H 1.766682 0.000000 13 O 4.732706 3.784374 0.000000 14 H 2.544114 2.389149 2.609925 0.000000 15 H 4.442754 2.895982 2.358098 3.472451 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881994 -0.135994 0.101321 2 8 0 -0.388091 -1.013325 -0.888506 3 7 0 1.113108 0.532765 0.545032 4 1 0 1.229882 1.532790 0.675096 5 6 0 -1.235459 1.169594 -0.573721 6 1 0 -2.190273 1.019812 -1.069834 7 1 0 -1.358633 1.951765 0.162457 8 1 0 -0.501684 1.438203 -1.311165 9 6 0 2.265074 -0.103144 -0.171947 10 1 0 2.192607 0.165440 -1.215803 11 1 0 3.225267 0.207576 0.221249 12 1 0 2.172192 -1.172007 -0.108829 13 8 0 -1.360811 -0.561007 1.101976 14 1 0 1.114372 0.072386 1.634884 15 1 0 -0.569990 -1.933400 -0.644955 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8102518 2.3270271 2.2440788 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 261.9551737165 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.39D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997995 0.055185 0.004441 0.030680 Ang= 7.26 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322234. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.184287354 A.U. after 15 cycles NFock= 15 Conv=0.27D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013312119 -0.002867446 0.065344560 2 8 -0.005942464 -0.003272513 -0.006862174 3 7 0.038732784 0.035422461 -0.099330626 4 1 0.002392048 0.003653083 0.003874058 5 6 0.000153988 0.001399267 -0.004968674 6 1 0.000559520 -0.000536976 0.000002956 7 1 0.001185199 0.000277262 0.000373830 8 1 0.000943740 0.000242126 0.000360328 9 6 -0.008969226 -0.008310251 0.005929926 10 1 0.001574571 -0.000728258 0.000732221 11 1 0.001055546 0.000256409 -0.000092182 12 1 -0.001469388 0.001914857 -0.002009311 13 8 -0.000592634 0.014580128 -0.039510458 14 1 -0.018450828 -0.040259535 0.079358758 15 1 0.002139262 -0.001770615 -0.003203212 ------------------------------------------------------------------- Cartesian Forces: Max 0.099330626 RMS 0.024713640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087052960 RMS 0.012880334 Search for a local minimum. Step number 6 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.04D-02 DEPred=-1.28D-02 R= 8.11D-01 TightC=F SS= 1.41D+00 RLast= 9.79D-01 DXNew= 2.3934D+00 2.9378D+00 Trust test= 8.11D-01 RLast= 9.79D-01 DXMaxT set to 2.39D+00 ITU= 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00337 0.00472 0.00526 0.00708 Eigenvalues --- 0.01918 0.05622 0.05885 0.06309 0.07257 Eigenvalues --- 0.08007 0.08710 0.08988 0.13131 0.13940 Eigenvalues --- 0.14834 0.16393 0.16855 0.17114 0.17705 Eigenvalues --- 0.19562 0.21132 0.22456 0.25667 0.30634 Eigenvalues --- 0.32838 0.35529 0.35733 0.35975 0.36211 Eigenvalues --- 0.36376 0.36619 0.38267 0.45421 0.49286 Eigenvalues --- 0.52738 0.55113 1.146911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.30185941D-02 EMin= 2.24628456D-03 Quartic linear search produced a step of 0.15951. Iteration 1 RMS(Cart)= 0.07254499 RMS(Int)= 0.00870276 Iteration 2 RMS(Cart)= 0.01428812 RMS(Int)= 0.00123998 Iteration 3 RMS(Cart)= 0.00008207 RMS(Int)= 0.00123811 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00123811 Iteration 1 RMS(Cart)= 0.00002012 RMS(Int)= 0.00000366 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66807 -0.01174 -0.00347 -0.06731 -0.07078 2.59729 R2 4.06381 0.02003 0.06856 0.19939 0.26797 4.33178 R3 2.85666 -0.00401 -0.00177 -0.03173 -0.03350 2.82316 R4 2.24489 0.03851 -0.01802 0.02416 0.00597 2.25086 R5 1.83113 -0.00095 -0.00051 -0.00453 -0.00504 1.82609 R6 1.91842 -0.00442 0.00116 -0.00139 -0.00023 1.91819 R7 2.83173 -0.00531 0.00209 -0.00860 -0.00651 2.82522 R8 2.23574 -0.08705 0.00000 0.00000 0.00000 2.23574 R9 2.05297 -0.00065 0.00051 -0.00133 -0.00082 2.05215 R10 2.04311 -0.00069 -0.00004 -0.00012 -0.00015 2.04295 R11 2.03038 0.00069 -0.00090 0.00019 -0.00071 2.02967 R12 2.04145 0.00056 0.00041 0.00359 0.00400 2.04545 R13 2.04677 0.00080 0.00052 0.00544 0.00597 2.05274 R14 2.03098 0.00176 0.00053 0.00916 0.00968 2.04066 R15 4.93204 -0.00206 0.12987 0.08574 0.21560 5.14764 A1 1.58415 -0.00077 -0.01006 0.04118 0.03140 1.61554 A2 1.88116 0.00201 0.00307 0.06084 0.06305 1.94422 A3 2.10508 -0.00007 0.00410 -0.01396 -0.00986 2.09521 A4 1.61129 0.00966 -0.01511 0.00649 -0.01010 1.60119 A5 1.88746 -0.01143 0.00771 -0.06392 -0.05754 1.82992 A6 2.20297 0.00000 0.00085 -0.02933 -0.03014 2.17283 A7 1.92639 -0.00417 0.00609 0.01921 0.02530 1.95169 A8 2.02583 0.00540 0.00138 -0.00780 -0.01284 2.01298 A9 2.07432 -0.00721 -0.00012 -0.02743 -0.03134 2.04298 A10 1.97241 -0.00163 -0.00711 -0.06061 -0.07141 1.90099 A11 1.86539 0.00102 -0.00118 0.00548 0.00429 1.86968 A12 1.92559 -0.00045 -0.00018 0.00405 0.00382 1.92941 A13 1.94199 -0.00131 0.00005 -0.01780 -0.01779 1.92420 A14 1.88658 0.00030 0.00069 0.00765 0.00829 1.89487 A15 1.89786 0.00013 0.00059 0.00708 0.00769 1.90555 A16 1.94367 0.00039 0.00002 -0.00516 -0.00521 1.93845 A17 1.88100 0.00269 0.00051 0.02472 0.02507 1.90607 A18 1.96717 0.00098 0.00344 0.01618 0.01948 1.98665 A19 1.90446 -0.00427 0.00066 -0.01099 -0.01030 1.89416 A20 1.91657 -0.00117 -0.00189 -0.01591 -0.01810 1.89847 A21 1.87361 0.00112 -0.00107 0.00501 0.00395 1.87756 A22 1.91835 0.00069 -0.00176 -0.01866 -0.02038 1.89797 A23 1.26916 -0.01382 -0.00345 0.05537 0.05101 1.32016 D1 2.02698 -0.00999 -0.00655 -0.16228 -0.16950 1.85748 D2 -2.63859 -0.00003 -0.02537 -0.14049 -0.16608 -2.80467 D3 0.07744 0.00411 -0.01042 -0.10927 -0.11881 -0.04138 D4 2.38938 0.00134 -0.00344 -0.01029 -0.01360 2.37579 D5 -0.05460 0.00677 0.00804 0.15027 0.15908 0.10447 D6 0.50736 -0.00089 -0.00432 -0.07330 -0.07783 0.42954 D7 -1.93663 0.00453 0.00715 0.08725 0.09485 -1.84178 D8 -1.75222 -0.00163 -0.00103 -0.02339 -0.02532 -1.77754 D9 2.08697 0.00379 0.01044 0.13716 0.14736 2.23433 D10 1.36405 0.00063 0.01074 0.01578 0.02663 1.39068 D11 -2.87202 0.00134 0.01078 0.03020 0.04110 -2.83092 D12 -0.70554 0.00059 0.01071 0.01381 0.02467 -0.68087 D13 2.96187 0.00303 -0.00434 0.06415 0.05961 3.02149 D14 -1.27420 0.00374 -0.00429 0.07857 0.07409 -1.20011 D15 0.89228 0.00298 -0.00436 0.06218 0.05766 0.94994 D16 -1.32149 -0.00383 -0.00661 -0.02450 -0.03107 -1.35256 D17 0.72563 -0.00312 -0.00656 -0.01008 -0.01659 0.70903 D18 2.89211 -0.00387 -0.00663 -0.02647 -0.03303 2.85908 D19 1.70933 0.00398 -0.01025 0.05209 0.04246 1.75178 D20 -0.07327 0.01271 -0.00473 0.05023 0.04595 -0.02732 D21 -1.94124 0.00944 0.00863 0.11340 0.12102 -1.82022 D22 1.16196 -0.00108 -0.00143 -0.06664 -0.06650 1.09546 D23 -3.00359 -0.00009 -0.00130 -0.05945 -0.05893 -3.06251 D24 -0.86727 -0.00161 -0.00079 -0.08023 -0.07934 -0.94661 D25 -1.30206 0.00144 0.00686 0.06985 0.07489 -1.22717 D26 0.81557 0.00243 0.00699 0.07703 0.08246 0.89804 D27 2.95189 0.00091 0.00750 0.05626 0.06205 3.01394 Item Value Threshold Converged? Maximum Force 0.041123 0.000450 NO RMS Force 0.006797 0.000300 NO Maximum Displacement 0.223333 0.001800 NO RMS Displacement 0.077561 0.001200 NO Predicted change in Energy=-8.763517D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.062988 0.470035 -0.238028 2 8 0 -0.506871 1.228414 0.764290 3 7 0 0.920569 -0.592442 -0.675277 4 1 0 0.854805 -1.596112 -0.811940 5 6 0 -1.668963 -0.784886 0.300365 6 1 0 -2.637223 -0.520222 0.714751 7 1 0 -1.818853 -1.504368 -0.492492 8 1 0 -1.051127 -1.191662 1.079082 9 6 0 2.064269 -0.302146 0.242785 10 1 0 1.812310 -0.634323 1.241674 11 1 0 2.997256 -0.771024 -0.056643 12 1 0 2.210103 0.767120 0.281790 13 8 0 -1.370659 0.978842 -1.270106 14 1 0 1.020735 -0.216378 -1.792537 15 1 0 -0.385358 2.148066 0.493634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374426 0.000000 3 N 2.292279 2.724969 0.000000 4 H 2.876851 3.509503 1.015064 0.000000 5 C 1.493954 2.370456 2.773913 2.874842 0.000000 6 H 2.089644 2.756552 3.820377 3.960124 1.085951 7 H 2.129401 3.281600 2.893001 2.694237 1.081085 8 H 2.120414 2.500415 2.706368 2.715165 1.074053 9 C 3.256867 3.037325 1.495044 2.061455 3.764755 10 H 3.417084 3.012688 2.114629 2.461541 3.609432 11 H 4.249554 4.117110 2.174218 2.416886 4.679877 12 H 3.327401 2.797776 2.104111 2.935633 4.178064 13 O 1.191105 2.224227 2.841212 3.434094 2.380358 14 H 2.688785 3.310343 1.183101 1.700814 3.455129 15 H 1.951999 0.966323 3.253026 4.154684 3.207366 6 7 8 9 10 6 H 0.000000 7 H 1.759463 0.000000 8 H 1.760474 1.776804 0.000000 9 C 4.730152 4.130933 3.346091 0.000000 10 H 4.482077 4.116996 2.921701 1.082406 0.000000 11 H 5.692565 4.891079 4.225661 1.086263 1.763068 12 H 5.034012 4.689526 3.886917 1.079870 1.744608 13 O 2.791243 2.640435 3.214324 3.965918 4.363787 14 H 4.445163 3.378209 3.672872 2.288854 3.163495 15 H 3.498506 4.045692 3.455399 3.473778 3.623672 11 12 13 14 15 11 H 0.000000 12 H 1.760692 0.000000 13 O 4.859342 3.908333 0.000000 14 H 2.688419 2.585478 2.724014 0.000000 15 H 4.501774 2.947594 2.334241 3.576908 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933425 -0.116898 0.074107 2 8 0 -0.515404 -1.115961 -0.772166 3 7 0 1.216532 0.515761 0.555741 4 1 0 1.383867 1.516924 0.560988 5 6 0 -1.189645 1.154191 -0.667905 6 1 0 -2.166626 1.061631 -1.132912 7 1 0 -1.210683 1.993496 0.013173 8 1 0 -0.447402 1.295045 -1.431334 9 6 0 2.310675 -0.154564 -0.211509 10 1 0 2.205117 0.081794 -1.262507 11 1 0 3.308986 0.126526 0.111494 12 1 0 2.199503 -1.223389 -0.104870 13 8 0 -1.414422 -0.391020 1.128731 14 1 0 1.157437 0.288486 1.715302 15 1 0 -0.632937 -1.991362 -0.380198 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7868962 2.2207394 2.1377113 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 259.5019083436 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.37D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998769 0.045207 -0.004775 0.019857 Ang= 5.69 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322104. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.189920184 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020412675 0.006497020 0.032508848 2 8 0.003733658 -0.007132625 0.009010797 3 7 0.016467593 0.004320884 -0.089933580 4 1 -0.004684684 0.001466580 0.005523197 5 6 0.005100020 -0.003652414 0.003213588 6 1 0.000618787 -0.001044012 0.000445732 7 1 0.000887676 0.002142584 0.000561415 8 1 -0.000500642 -0.002223948 0.002153187 9 6 0.001114959 0.009266919 -0.009414798 10 1 -0.003524258 -0.000888098 -0.002594208 11 1 -0.000795744 -0.000081114 -0.000859490 12 1 -0.000544485 -0.000387463 0.000525677 13 8 0.000293864 0.011359212 -0.037904805 14 1 0.001477948 -0.018696686 0.091446862 15 1 0.000767981 -0.000946840 -0.004682424 ------------------------------------------------------------------- Cartesian Forces: Max 0.091446862 RMS 0.021428165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089893851 RMS 0.014115169 Search for a local minimum. Step number 7 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.63D-03 DEPred=-8.76D-03 R= 6.43D-01 TightC=F SS= 1.41D+00 RLast= 5.88D-01 DXNew= 4.0252D+00 1.7645D+00 Trust test= 6.43D-01 RLast= 5.88D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.00340 0.00467 0.00499 0.00716 Eigenvalues --- 0.01902 0.05629 0.05862 0.06281 0.07406 Eigenvalues --- 0.07899 0.08670 0.10120 0.13458 0.14233 Eigenvalues --- 0.14758 0.16378 0.16897 0.17092 0.18276 Eigenvalues --- 0.19385 0.21136 0.22554 0.27600 0.32409 Eigenvalues --- 0.35325 0.35641 0.35854 0.35992 0.36363 Eigenvalues --- 0.36466 0.38054 0.42713 0.45902 0.49305 Eigenvalues --- 0.54856 0.61162 0.990791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.22855938D-02 EMin= 2.21315871D-03 Quartic linear search produced a step of -0.13795. Iteration 1 RMS(Cart)= 0.05763018 RMS(Int)= 0.00505134 Iteration 2 RMS(Cart)= 0.00559129 RMS(Int)= 0.00083339 Iteration 3 RMS(Cart)= 0.00003001 RMS(Int)= 0.00083289 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00083289 Iteration 1 RMS(Cart)= 0.00012053 RMS(Int)= 0.00002135 Iteration 2 RMS(Cart)= 0.00000340 RMS(Int)= 0.00002164 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59729 0.00052 0.00976 -0.06092 -0.05116 2.54613 R2 4.33178 0.00952 -0.03696 0.24984 0.21299 4.54477 R3 2.82316 0.00383 0.00462 -0.01981 -0.01519 2.80797 R4 2.25086 0.03381 -0.00082 0.05160 0.04981 2.30068 R5 1.82609 0.00051 0.00070 -0.00219 -0.00150 1.82459 R6 1.91819 -0.00189 0.00003 -0.00873 -0.00870 1.90949 R7 2.82522 -0.00891 0.00090 -0.02087 -0.01998 2.80525 R8 2.23574 -0.08989 0.00000 0.00000 0.00000 2.23574 R9 2.05215 -0.00064 0.00011 -0.00069 -0.00058 2.05157 R10 2.04295 -0.00196 0.00002 -0.00656 -0.00654 2.03642 R11 2.02967 0.00212 0.00010 0.00306 0.00315 2.03282 R12 2.04545 -0.00130 -0.00055 0.00304 0.00249 2.04794 R13 2.05274 -0.00041 -0.00082 0.00325 0.00243 2.05517 R14 2.04066 -0.00044 -0.00134 0.00793 0.00659 2.04725 R15 5.14764 0.00239 -0.02974 0.17350 0.14364 5.29128 A1 1.61554 0.01215 -0.00433 0.00354 -0.00022 1.61533 A2 1.94422 -0.00622 -0.00870 0.02587 0.01623 1.96045 A3 2.09521 -0.00047 0.00136 0.01231 0.01279 2.10800 A4 1.60119 -0.01014 0.00139 -0.03384 -0.03123 1.56997 A5 1.82992 -0.00967 0.00794 -0.05269 -0.04629 1.78363 A6 2.17283 0.00993 0.00416 -0.00241 0.00005 2.17287 A7 1.95169 -0.00750 -0.00349 -0.00653 -0.01002 1.94167 A8 2.01298 -0.00488 0.00177 -0.01268 -0.01147 2.00151 A9 2.04298 0.00052 0.00432 -0.04555 -0.04176 2.00122 A10 1.90099 0.00550 0.00985 -0.02275 -0.01373 1.88726 A11 1.86968 0.00130 -0.00059 0.01940 0.01884 1.88853 A12 1.92941 -0.00283 -0.00053 -0.01391 -0.01445 1.91496 A13 1.92420 0.00350 0.00245 -0.00651 -0.00410 1.92009 A14 1.89487 0.00031 -0.00114 0.00517 0.00410 1.89897 A15 1.90555 -0.00191 -0.00106 -0.00303 -0.00410 1.90145 A16 1.93845 -0.00036 0.00072 -0.00012 0.00051 1.93896 A17 1.90607 -0.00627 -0.00346 0.01357 0.01011 1.91617 A18 1.98665 -0.00024 -0.00269 0.01223 0.00954 1.99618 A19 1.89416 0.00120 0.00142 -0.01077 -0.00934 1.88482 A20 1.89847 0.00294 0.00250 -0.00878 -0.00631 1.89217 A21 1.87756 0.00172 -0.00054 0.00336 0.00284 1.88040 A22 1.89797 0.00080 0.00281 -0.01003 -0.00721 1.89076 A23 1.32016 -0.01709 -0.00704 0.03215 0.01971 1.33987 D1 1.85748 -0.00055 0.02338 -0.13698 -0.11457 1.74292 D2 -2.80467 -0.00707 0.02291 -0.17033 -0.14740 -2.95207 D3 -0.04138 0.00337 0.01639 -0.07999 -0.06265 -0.10402 D4 2.37579 -0.00587 0.00188 -0.04841 -0.04643 2.32936 D5 0.10447 -0.00966 -0.02194 0.04792 0.02571 0.13019 D6 0.42954 0.00037 0.01074 -0.07248 -0.06099 0.36854 D7 -1.84178 -0.00343 -0.01308 0.02384 0.01115 -1.83063 D8 -1.77754 -0.00434 0.00349 -0.04571 -0.04252 -1.82006 D9 2.23433 -0.00813 -0.02033 0.05062 0.02962 2.26395 D10 1.39068 0.00008 -0.00367 0.04418 0.04056 1.43123 D11 -2.83092 -0.00033 -0.00567 0.05418 0.04849 -2.78243 D12 -0.68087 -0.00032 -0.00340 0.03999 0.03664 -0.64423 D13 3.02149 0.00882 -0.00822 0.03604 0.02834 3.04983 D14 -1.20011 0.00840 -0.01022 0.04603 0.03628 -1.16383 D15 0.94994 0.00841 -0.00795 0.03185 0.02443 0.97437 D16 -1.35256 -0.00799 0.00429 -0.05517 -0.05140 -1.40396 D17 0.70903 -0.00840 0.00229 -0.04518 -0.04347 0.66556 D18 2.85908 -0.00839 0.00456 -0.05936 -0.05532 2.80376 D19 1.75178 -0.02369 -0.00586 -0.10588 -0.11192 1.63986 D20 -0.02732 -0.03208 -0.00634 -0.08092 -0.08637 -0.11369 D21 -1.82022 -0.01588 -0.01669 0.00390 -0.01227 -1.83250 D22 1.09546 -0.00016 0.00917 -0.01691 -0.00774 1.08772 D23 -3.06251 -0.00115 0.00813 -0.00989 -0.00173 -3.06425 D24 -0.94661 0.00058 0.01094 -0.02239 -0.01142 -0.95803 D25 -1.22717 0.00090 -0.01033 0.06803 0.05766 -1.16951 D26 0.89804 -0.00009 -0.01138 0.07505 0.06367 0.96170 D27 3.01394 0.00164 -0.00856 0.06255 0.05398 3.06792 Item Value Threshold Converged? Maximum Force 0.036327 0.000450 NO RMS Force 0.008503 0.000300 NO Maximum Displacement 0.253480 0.001800 NO RMS Displacement 0.059651 0.001200 NO Predicted change in Energy=-7.801917D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.121168 0.493837 -0.208366 2 8 0 -0.548529 1.242116 0.754717 3 7 0 0.943452 -0.632770 -0.710418 4 1 0 0.866739 -1.636870 -0.793655 5 6 0 -1.683218 -0.775242 0.322186 6 1 0 -2.660803 -0.563060 0.744009 7 1 0 -1.797825 -1.485583 -0.480034 8 1 0 -1.045937 -1.164927 1.096264 9 6 0 2.057073 -0.330351 0.223418 10 1 0 1.797452 -0.659380 1.222816 11 1 0 3.007791 -0.781729 -0.050719 12 1 0 2.186310 0.744862 0.253055 13 8 0 -1.415910 0.982017 -1.284018 14 1 0 1.133473 -0.082242 -1.740243 15 1 0 -0.340895 2.128235 0.432336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.347355 0.000000 3 N 2.404986 2.808528 0.000000 4 H 2.972247 3.562162 1.010460 0.000000 5 C 1.485916 2.354642 2.825946 2.913724 0.000000 6 H 2.096311 2.778574 3.887270 3.995126 1.085646 7 H 2.109448 3.244332 2.880099 2.687220 1.077625 8 H 2.111685 2.481517 2.739519 2.729992 1.075722 9 C 3.311637 3.089352 1.484473 2.039197 3.767952 10 H 3.449135 3.055885 2.113627 2.426493 3.597169 11 H 4.324375 4.170382 2.172299 2.422255 4.705812 12 H 3.348931 2.824584 2.090658 2.917108 4.157974 13 O 1.217465 2.230794 2.916015 3.508491 2.395685 14 H 2.786023 3.287534 1.183101 1.839576 3.559159 15 H 1.921088 0.965529 3.252473 4.139740 3.200647 6 7 8 9 10 6 H 0.000000 7 H 1.758994 0.000000 8 H 1.759010 1.775632 0.000000 9 C 4.752212 4.085296 3.329722 0.000000 10 H 4.484927 4.063044 2.890754 1.083724 0.000000 11 H 5.728207 4.875825 4.230263 1.087547 1.761187 12 H 5.044422 4.624461 3.847820 1.083358 1.750298 13 O 2.837237 2.623223 3.226761 4.007029 4.393643 14 H 4.560616 3.485685 3.737353 2.184161 3.090901 15 H 3.566816 4.001842 3.432608 3.440718 3.601136 11 12 13 14 15 11 H 0.000000 12 H 1.759997 0.000000 13 O 4.919446 3.923624 0.000000 14 H 2.618556 2.401209 2.800025 0.000000 15 H 4.462614 2.886629 2.327089 3.432210 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978992 -0.121717 0.043370 2 8 0 -0.573015 -1.061984 -0.832099 3 7 0 1.279686 0.485291 0.603614 4 1 0 1.458022 1.479782 0.618182 5 6 0 -1.173844 1.202953 -0.601011 6 1 0 -2.152955 1.211272 -1.069946 7 1 0 -1.139800 1.979097 0.145794 8 1 0 -0.423663 1.358990 -1.356033 9 6 0 2.320595 -0.158467 -0.236470 10 1 0 2.199309 0.146997 -1.269156 11 1 0 3.341518 0.059335 0.068549 12 1 0 2.172401 -1.230626 -0.189818 13 8 0 -1.437205 -0.435549 1.126778 14 1 0 1.275845 -0.014042 1.676171 15 1 0 -0.613267 -1.944196 -0.441806 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7512556 2.1578411 2.0891607 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 257.9102310536 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.35D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999495 -0.030271 -0.003998 0.008762 Ang= -3.64 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4321958. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.194526915 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031095444 0.013293703 -0.020240960 2 8 0.008955485 0.001999069 0.012879132 3 7 0.028227350 0.038829404 -0.068183841 4 1 -0.003350270 0.004116153 -0.015185957 5 6 0.003972068 -0.004981422 0.004925412 6 1 0.000398037 -0.000138586 -0.000006502 7 1 -0.000250113 0.000044363 -0.000193661 8 1 -0.000800457 -0.001985962 0.001217992 9 6 0.002721512 0.010080584 0.002069727 10 1 -0.001890857 0.000004861 -0.001914952 11 1 -0.001098886 -0.000310986 -0.001301765 12 1 0.000169199 -0.002276839 0.002175722 13 8 0.010734668 -0.005777505 0.006556533 14 1 -0.017286809 -0.054290202 0.079097409 15 1 0.000594516 0.001393366 -0.001894289 ------------------------------------------------------------------- Cartesian Forces: Max 0.079097409 RMS 0.020505055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094282164 RMS 0.013265967 Search for a local minimum. Step number 8 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.61D-03 DEPred=-7.80D-03 R= 5.90D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-01 DXNew= 4.0252D+00 1.2492D+00 Trust test= 5.90D-01 RLast= 4.16D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00352 0.00443 0.00485 0.00738 Eigenvalues --- 0.02553 0.05710 0.05842 0.06331 0.07376 Eigenvalues --- 0.07878 0.08427 0.10446 0.13054 0.13818 Eigenvalues --- 0.14739 0.16128 0.16944 0.17075 0.18119 Eigenvalues --- 0.18811 0.20265 0.21987 0.27728 0.32195 Eigenvalues --- 0.35418 0.35664 0.35894 0.35995 0.36373 Eigenvalues --- 0.36467 0.37994 0.44776 0.48539 0.51604 Eigenvalues --- 0.54982 0.78352 0.988271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.28373059D-03 EMin= 2.30119389D-03 Quartic linear search produced a step of -0.23007. Iteration 1 RMS(Cart)= 0.05119724 RMS(Int)= 0.01922364 Iteration 2 RMS(Cart)= 0.01702385 RMS(Int)= 0.00135581 Iteration 3 RMS(Cart)= 0.00046397 RMS(Int)= 0.00126608 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00126608 Iteration 1 RMS(Cart)= 0.00002906 RMS(Int)= 0.00000485 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54613 0.01379 0.01177 0.00727 0.01904 2.56517 R2 4.54477 0.00525 -0.04900 0.26043 0.21147 4.75623 R3 2.80797 0.00690 0.00349 0.01407 0.01756 2.82553 R4 2.30068 -0.01174 -0.01146 0.00605 -0.00564 2.29503 R5 1.82459 0.00204 0.00034 0.00375 0.00409 1.82868 R6 1.90949 -0.00258 0.00200 -0.01382 -0.01182 1.89767 R7 2.80525 0.00210 0.00460 -0.02484 -0.02024 2.78500 R8 2.23574 -0.09428 0.00000 0.00000 0.00000 2.23574 R9 2.05157 -0.00039 0.00013 0.00098 0.00111 2.05269 R10 2.03642 0.00014 0.00150 -0.00479 -0.00328 2.03313 R11 2.03282 0.00112 -0.00073 0.00291 0.00218 2.03500 R12 2.04794 -0.00131 -0.00057 -0.00075 -0.00132 2.04662 R13 2.05517 -0.00050 -0.00056 0.00091 0.00035 2.05551 R14 2.04725 -0.00218 -0.00152 -0.00417 -0.00568 2.04157 R15 5.29128 0.00249 -0.03305 0.39083 0.35775 5.64903 A1 1.61533 -0.01002 0.00005 -0.07600 -0.07859 1.53674 A2 1.96045 -0.00380 -0.00373 -0.04332 -0.05167 1.90877 A3 2.10800 0.00443 -0.00294 0.02371 0.01948 2.12748 A4 1.56997 0.01418 0.00718 -0.07692 -0.07031 1.49966 A5 1.78363 -0.00873 0.01065 0.00679 0.01950 1.80313 A6 2.17287 0.00075 -0.00001 0.06119 0.06013 2.23300 A7 1.94167 -0.00209 0.00231 -0.02209 -0.01978 1.92188 A8 2.00151 0.00149 0.00264 0.02832 0.02768 2.02919 A9 2.00122 -0.00778 0.00961 -0.01198 -0.00451 1.99671 A10 1.88726 0.00818 0.00316 0.08293 0.08414 1.97140 A11 1.88853 -0.00044 -0.00434 0.00910 0.00474 1.89326 A12 1.91496 -0.00067 0.00332 -0.01236 -0.00903 1.90593 A13 1.92009 0.00333 0.00094 0.00978 0.01073 1.93082 A14 1.89897 -0.00003 -0.00094 -0.00437 -0.00533 1.89364 A15 1.90145 -0.00123 0.00094 -0.00746 -0.00655 1.89490 A16 1.93896 -0.00099 -0.00012 0.00532 0.00525 1.94421 A17 1.91617 -0.00362 -0.00232 -0.02875 -0.03107 1.88510 A18 1.99618 -0.00202 -0.00219 0.01072 0.00842 2.00461 A19 1.88482 0.00362 0.00215 0.01058 0.01261 1.89743 A20 1.89217 0.00226 0.00145 0.00615 0.00761 1.89978 A21 1.88040 -0.00042 -0.00065 -0.00645 -0.00711 1.87329 A22 1.89076 0.00028 0.00166 0.00720 0.00866 1.89942 A23 1.33987 -0.00252 -0.00453 -0.00625 -0.01218 1.32769 D1 1.74292 -0.00928 0.02636 -0.04738 -0.02259 1.72032 D2 -2.95207 0.00175 0.03391 -0.16414 -0.12746 -3.07953 D3 -0.10402 0.00643 0.01441 -0.01251 0.00071 -0.10331 D4 2.32936 0.00550 0.01068 0.06865 0.08085 2.41021 D5 0.13019 -0.00046 -0.00592 -0.06406 -0.06813 0.06206 D6 0.36854 0.00880 0.01403 0.11702 0.12922 0.49776 D7 -1.83063 0.00284 -0.00257 -0.01568 -0.01976 -1.85039 D8 -1.82006 0.00561 0.00978 0.07303 0.08264 -1.73742 D9 2.26395 -0.00035 -0.00681 -0.05967 -0.06634 2.19761 D10 1.43123 0.00379 -0.00933 0.08911 0.07871 1.50995 D11 -2.78243 0.00311 -0.01116 0.08214 0.06993 -2.71250 D12 -0.64423 0.00362 -0.00843 0.08706 0.07754 -0.56669 D13 3.04983 -0.00128 -0.00652 -0.02550 -0.03035 3.01948 D14 -1.16383 -0.00196 -0.00835 -0.03247 -0.03913 -1.20297 D15 0.97437 -0.00146 -0.00562 -0.02755 -0.03152 0.94284 D16 -1.40396 -0.00178 0.01183 -0.06076 -0.04953 -1.45349 D17 0.66556 -0.00246 0.01000 -0.06773 -0.05831 0.60726 D18 2.80376 -0.00195 0.01273 -0.06281 -0.05070 2.75307 D19 1.63986 0.01149 0.02575 -0.06238 -0.03869 1.60116 D20 -0.11369 0.02778 0.01987 0.01736 0.03782 -0.07587 D21 -1.83250 0.01609 0.00282 0.08933 0.09385 -1.73865 D22 1.08772 0.00208 0.00178 0.07375 0.07637 1.16409 D23 -3.06425 0.00085 0.00040 0.06751 0.06866 -2.99559 D24 -0.95803 0.00251 0.00263 0.09124 0.09477 -0.86327 D25 -1.16951 -0.00077 -0.01327 -0.02667 -0.04076 -1.21027 D26 0.96170 -0.00200 -0.01465 -0.03291 -0.04847 0.91324 D27 3.06792 -0.00034 -0.01242 -0.00919 -0.02236 3.04556 Item Value Threshold Converged? Maximum Force 0.025714 0.000450 NO RMS Force 0.005985 0.000300 NO Maximum Displacement 0.236794 0.001800 NO RMS Displacement 0.058953 0.001200 NO Predicted change in Energy=-6.175437D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202001 0.542821 -0.220560 2 8 0 -0.555056 1.226891 0.757255 3 7 0 0.957103 -0.664065 -0.685784 4 1 0 0.886458 -1.650951 -0.857509 5 6 0 -1.689214 -0.760986 0.325664 6 1 0 -2.662244 -0.601265 0.781302 7 1 0 -1.801513 -1.463097 -0.481780 8 1 0 -1.014857 -1.132659 1.078503 9 6 0 2.058055 -0.317519 0.230610 10 1 0 1.797886 -0.678298 1.218078 11 1 0 3.028664 -0.722469 -0.047048 12 1 0 2.133416 0.758528 0.290625 13 8 0 -1.473051 1.052892 -1.288885 14 1 0 1.197993 -0.207548 -1.750346 15 1 0 -0.283634 2.096640 0.431222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.357429 0.000000 3 N 2.516890 2.818634 0.000000 4 H 3.095157 3.601028 1.004204 0.000000 5 C 1.495209 2.329000 2.834680 2.970861 0.000000 6 H 2.108309 2.789798 3.905888 4.047324 1.086235 7 H 2.109824 3.213238 2.879242 2.720597 1.075888 8 H 2.128338 2.425303 2.687176 2.762565 1.076878 9 C 3.401721 3.080732 1.473760 2.081991 3.774616 10 H 3.544029 3.062424 2.081301 2.466743 3.600432 11 H 4.419230 4.158119 2.168584 2.471431 4.732733 12 H 3.381250 2.768572 2.088267 2.945964 4.113715 13 O 1.214479 2.249374 3.036004 3.614434 2.437960 14 H 2.943344 3.379180 1.183101 1.725580 3.598899 15 H 1.919003 0.967694 3.226240 4.132116 3.186350 6 7 8 9 10 6 H 0.000000 7 H 1.754705 0.000000 8 H 1.756301 1.778342 0.000000 9 C 4.760777 4.088535 3.290314 0.000000 10 H 4.482128 4.057229 2.852621 1.083025 0.000000 11 H 5.752155 4.905928 4.217248 1.087731 1.765590 12 H 5.008808 4.584310 3.756190 1.080350 1.742762 13 O 2.904495 2.662612 3.254398 4.081128 4.470002 14 H 4.633108 3.490373 3.708763 2.162403 3.064803 15 H 3.613728 3.976086 3.373727 3.369261 3.556987 11 12 13 14 15 11 H 0.000000 12 H 1.763191 0.000000 13 O 4.995948 3.948178 0.000000 14 H 2.552982 2.444152 2.989336 0.000000 15 H 4.375779 2.766306 2.337283 3.501963 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054448 -0.125567 0.042344 2 8 0 -0.565399 -1.000942 -0.872622 3 7 0 1.322585 0.476995 0.609242 4 1 0 1.512515 1.453254 0.748055 5 6 0 -1.140796 1.235545 -0.570490 6 1 0 -2.094943 1.322745 -1.082258 7 1 0 -1.101944 1.977211 0.207943 8 1 0 -0.351781 1.378739 -1.289250 9 6 0 2.336071 -0.192708 -0.225213 10 1 0 2.236402 0.180392 -1.237046 11 1 0 3.363755 -0.051190 0.101891 12 1 0 2.120577 -1.251064 -0.249758 13 8 0 -1.510110 -0.496158 1.105356 14 1 0 1.373698 0.020370 1.699475 15 1 0 -0.557259 -1.896240 -0.505463 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7475965 2.0963821 2.0339158 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 256.2431843427 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.38D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999785 -0.019114 0.004959 0.006361 Ang= -2.38 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4321871. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.198409674 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011632680 0.003288139 -0.006285713 2 8 0.002944095 0.008790580 0.000056525 3 7 0.026071037 0.036847473 -0.098050121 4 1 0.000421326 -0.006177707 0.003801634 5 6 -0.005003073 -0.000426672 -0.001689853 6 1 -0.000131923 0.000082840 -0.000324391 7 1 -0.000429891 -0.002393570 -0.000611238 8 1 -0.000022207 0.001088702 -0.001907888 9 6 0.002231985 -0.000343101 0.008806443 10 1 0.001552572 0.000313848 0.000137484 11 1 -0.001102136 -0.000027622 -0.000604840 12 1 -0.000465554 -0.000813631 -0.000218206 13 8 0.006827474 -0.008602437 0.013872597 14 1 -0.021697640 -0.033226106 0.081529908 15 1 0.000436613 0.001599264 0.001487659 ------------------------------------------------------------------- Cartesian Forces: Max 0.098050121 RMS 0.021417831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088395166 RMS 0.011617860 Search for a local minimum. Step number 9 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.88D-03 DEPred=-6.18D-03 R= 6.29D-01 TightC=F SS= 1.41D+00 RLast= 5.69D-01 DXNew= 4.0252D+00 1.7057D+00 Trust test= 6.29D-01 RLast= 5.69D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00348 0.00476 0.00575 0.00754 Eigenvalues --- 0.03573 0.05674 0.05857 0.06338 0.07337 Eigenvalues --- 0.07980 0.09086 0.11392 0.12677 0.13933 Eigenvalues --- 0.14477 0.15752 0.16942 0.17093 0.17842 Eigenvalues --- 0.19046 0.20188 0.21768 0.28112 0.32054 Eigenvalues --- 0.35358 0.35681 0.35929 0.36052 0.36390 Eigenvalues --- 0.36476 0.38056 0.43063 0.47378 0.50446 Eigenvalues --- 0.54832 0.70171 0.970081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.30919962D-03 EMin= 2.28673573D-03 Quartic linear search produced a step of -0.16210. Iteration 1 RMS(Cart)= 0.03914433 RMS(Int)= 0.00085466 Iteration 2 RMS(Cart)= 0.00121974 RMS(Int)= 0.00033786 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00033786 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033786 Iteration 1 RMS(Cart)= 0.00001569 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56517 0.00796 -0.00309 0.00414 0.00106 2.56623 R2 4.75623 0.01247 -0.03428 0.21101 0.17671 4.93294 R3 2.82553 0.00160 -0.00285 0.00020 -0.00264 2.82289 R4 2.29503 -0.01790 0.00091 -0.02694 -0.02590 2.26914 R5 1.82868 0.00106 -0.00066 0.00121 0.00055 1.82922 R6 1.89767 0.00539 0.00192 0.00788 0.00979 1.90746 R7 2.78500 0.00650 0.00328 0.01440 0.01768 2.80268 R8 2.23574 -0.08840 0.00000 0.00000 0.00000 2.23574 R9 2.05269 -0.00001 -0.00018 -0.00003 -0.00021 2.05247 R10 2.03313 0.00207 0.00053 0.00213 0.00266 2.03580 R11 2.03500 -0.00172 -0.00035 -0.00220 -0.00255 2.03245 R12 2.04662 -0.00035 0.00021 -0.00253 -0.00232 2.04431 R13 2.05551 -0.00082 -0.00006 -0.00010 -0.00016 2.05536 R14 2.04157 -0.00085 0.00092 -0.00209 -0.00117 2.04039 R15 5.64903 -0.00399 -0.05799 0.20903 0.15106 5.80009 A1 1.53674 0.00156 0.01274 -0.01535 -0.00217 1.53457 A2 1.90877 0.00612 0.00838 0.02897 0.03795 1.94672 A3 2.12748 -0.00291 -0.00316 -0.00474 -0.00800 2.11948 A4 1.49966 0.00477 0.01140 -0.01120 -0.00007 1.49958 A5 1.80313 -0.00422 -0.00316 -0.02591 -0.02964 1.77349 A6 2.23300 -0.00331 -0.00975 -0.01380 -0.02370 2.20930 A7 1.92188 0.00335 0.00321 0.00867 0.01188 1.93377 A8 2.02919 0.00204 -0.00449 -0.00422 -0.00967 2.01952 A9 1.99671 -0.00310 0.00073 -0.03317 -0.03316 1.96354 A10 1.97140 -0.00160 -0.01364 -0.00733 -0.02184 1.94956 A11 1.89326 -0.00014 -0.00077 -0.00006 -0.00083 1.89244 A12 1.90593 0.00231 0.00146 0.00273 0.00419 1.91012 A13 1.93082 -0.00201 -0.00174 -0.00246 -0.00420 1.92662 A14 1.89364 -0.00065 0.00086 -0.00150 -0.00064 1.89300 A15 1.89490 0.00096 0.00106 0.00395 0.00502 1.89992 A16 1.94421 -0.00045 -0.00085 -0.00259 -0.00344 1.94077 A17 1.88510 0.00264 0.00504 0.00458 0.00961 1.89471 A18 2.00461 -0.00182 -0.00137 -0.00549 -0.00684 1.99776 A19 1.89743 -0.00062 -0.00204 0.00313 0.00109 1.89852 A20 1.89978 -0.00045 -0.00123 0.00202 0.00080 1.90058 A21 1.87329 -0.00037 0.00115 -0.00358 -0.00244 1.87085 A22 1.89942 0.00069 -0.00140 -0.00062 -0.00200 1.89742 A23 1.32769 -0.00882 0.00197 0.02636 0.02910 1.35680 D1 1.72032 -0.00280 0.00366 -0.00654 -0.00246 1.71787 D2 -3.07953 0.00242 0.02066 -0.02578 -0.00596 -3.08549 D3 -0.10331 0.00157 -0.00012 0.03447 0.03477 -0.06854 D4 2.41021 0.00131 -0.01311 0.00631 -0.00704 2.40317 D5 0.06206 0.00507 0.01104 0.06041 0.07101 0.13307 D6 0.49776 -0.00441 -0.02095 -0.02483 -0.04536 0.45240 D7 -1.85039 -0.00065 0.00320 0.02927 0.03269 -1.81770 D8 -1.73742 -0.00176 -0.01340 -0.00539 -0.01866 -1.75608 D9 2.19761 0.00200 0.01075 0.04871 0.05939 2.25701 D10 1.50995 -0.00142 -0.01276 0.03600 0.02347 1.53342 D11 -2.71250 -0.00098 -0.01134 0.03571 0.02460 -2.68790 D12 -0.56669 -0.00131 -0.01257 0.03267 0.02033 -0.54635 D13 3.01948 0.00137 0.00492 0.01299 0.01750 3.03698 D14 -1.20297 0.00181 0.00634 0.01269 0.01863 -1.18434 D15 0.94284 0.00148 0.00511 0.00966 0.01436 0.95720 D16 -1.45349 -0.00065 0.00803 -0.03041 -0.02221 -1.47569 D17 0.60726 -0.00021 0.00945 -0.03071 -0.02108 0.58618 D18 2.75307 -0.00054 0.00822 -0.03374 -0.02534 2.72772 D19 1.60116 0.00006 0.00627 -0.03542 -0.02844 1.57272 D20 -0.07587 0.00180 -0.00613 0.00156 -0.00460 -0.08047 D21 -1.73865 0.00000 -0.01521 0.04130 0.02527 -1.71338 D22 1.16409 -0.00061 -0.01238 0.01164 -0.00056 1.16352 D23 -2.99559 -0.00044 -0.01113 0.01398 0.00301 -2.99258 D24 -0.86327 -0.00127 -0.01536 0.01175 -0.00346 -0.86673 D25 -1.21027 0.00133 0.00661 0.06199 0.06845 -1.14182 D26 0.91324 0.00150 0.00786 0.06433 0.07203 0.98526 D27 3.04556 0.00067 0.00362 0.06210 0.06555 3.11111 Item Value Threshold Converged? Maximum Force 0.015834 0.000450 NO RMS Force 0.003444 0.000300 NO Maximum Displacement 0.092517 0.001800 NO RMS Displacement 0.038988 0.001200 NO Predicted change in Energy=-1.997291D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238815 0.559725 -0.195550 2 8 0 -0.567544 1.268830 0.748218 3 7 0 1.000678 -0.671605 -0.727235 4 1 0 0.928909 -1.667996 -0.871856 5 6 0 -1.710457 -0.753600 0.337556 6 1 0 -2.685880 -0.609018 0.792867 7 1 0 -1.813451 -1.454065 -0.474421 8 1 0 -1.029311 -1.121257 1.084300 9 6 0 2.076903 -0.333301 0.235532 10 1 0 1.806901 -0.727256 1.206197 11 1 0 3.059900 -0.710830 -0.036804 12 1 0 2.132609 0.740733 0.331261 13 8 0 -1.510851 1.038229 -1.262738 14 1 0 1.239163 -0.217315 -1.793290 15 1 0 -0.310748 2.137639 0.407310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.357989 0.000000 3 N 2.610401 2.898547 0.000000 4 H 3.181063 3.672732 1.009386 0.000000 5 C 1.493810 2.359050 2.913891 3.043855 0.000000 6 H 2.106401 2.831194 3.988150 4.118184 1.086123 7 H 2.112659 3.234392 2.931805 2.779255 1.077296 8 H 2.123113 2.457377 2.757663 2.821364 1.075527 9 C 3.460826 3.134130 1.483115 2.079811 3.811975 10 H 3.591323 3.135616 2.095531 2.444211 3.623125 11 H 4.485361 4.206383 2.172240 2.480847 4.785215 12 H 3.417132 2.782726 2.096755 2.949299 4.123375 13 O 1.200775 2.233148 3.085138 3.664542 2.410691 14 H 3.049089 3.454285 1.183101 1.746360 3.678093 15 H 1.927320 0.967983 3.301347 4.201890 3.212991 6 7 8 9 10 6 H 0.000000 7 H 1.755351 0.000000 8 H 1.758278 1.776301 0.000000 9 C 4.803202 4.110353 3.315095 0.000000 10 H 4.513303 4.057052 2.866042 1.081800 0.000000 11 H 5.806265 4.949086 4.259926 1.087648 1.765029 12 H 5.025211 4.586682 3.745907 1.079730 1.739710 13 O 2.884376 2.631452 3.225500 4.122849 4.496671 14 H 4.716737 3.547875 3.774071 2.198040 3.095042 15 H 3.651580 3.991981 3.405152 3.440339 3.651066 11 12 13 14 15 11 H 0.000000 12 H 1.761356 0.000000 13 O 5.045184 3.987999 0.000000 14 H 2.577573 2.495961 3.069276 0.000000 15 H 4.435345 2.815515 2.331954 3.576406 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.087086 -0.121661 0.040533 2 8 0 -0.601334 -1.084510 -0.784755 3 7 0 1.382759 0.507858 0.604241 4 1 0 1.583404 1.496076 0.649280 5 6 0 -1.156307 1.204034 -0.644455 6 1 0 -2.115077 1.280128 -1.149064 7 1 0 -1.093565 1.990427 0.089178 8 1 0 -0.371363 1.289892 -1.374694 9 6 0 2.360556 -0.212015 -0.247421 10 1 0 2.248168 0.132038 -1.266876 11 1 0 3.398123 -0.087302 0.054041 12 1 0 2.121121 -1.264817 -0.237679 13 8 0 -1.522352 -0.389338 1.127157 14 1 0 1.444474 0.125030 1.721989 15 1 0 -0.608099 -1.947841 -0.347027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7155386 2.0398304 1.9700538 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 254.5491529093 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.38D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999387 0.034483 -0.004420 0.004031 Ang= 4.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4321671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.200675844 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003144324 -0.002596712 0.002914647 2 8 0.001180710 0.002801752 0.004723724 3 7 0.024174699 0.031102762 -0.087521102 4 1 0.000138448 -0.000296232 0.000958811 5 6 -0.002867242 0.000754419 0.002834075 6 1 0.000084185 -0.000412874 0.000292839 7 1 0.000275007 -0.000236262 -0.000514622 8 1 0.000272144 -0.000143170 -0.000263906 9 6 0.001077077 0.001802644 0.000496981 10 1 -0.000199476 -0.000824292 -0.000145701 11 1 -0.000834538 -0.000284956 -0.000043772 12 1 -0.000736281 -0.000170745 -0.000472507 13 8 -0.000170392 0.002567199 -0.007075351 14 1 -0.018966710 -0.034031437 0.083948089 15 1 -0.000283306 -0.000032097 -0.000132206 ------------------------------------------------------------------- Cartesian Forces: Max 0.087521102 RMS 0.019953280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090333070 RMS 0.011464908 Search for a local minimum. Step number 10 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.27D-03 DEPred=-2.00D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 4.0252D+00 9.1979D-01 Trust test= 1.13D+00 RLast= 3.07D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00348 0.00478 0.00566 0.00747 Eigenvalues --- 0.03615 0.05218 0.05852 0.05987 0.07369 Eigenvalues --- 0.07935 0.08749 0.09735 0.12865 0.13556 Eigenvalues --- 0.14561 0.15731 0.16947 0.17027 0.17870 Eigenvalues --- 0.19357 0.20720 0.21812 0.28527 0.31997 Eigenvalues --- 0.35397 0.35674 0.35926 0.36112 0.36399 Eigenvalues --- 0.36454 0.38270 0.42125 0.48106 0.50167 Eigenvalues --- 0.54911 0.70194 1.089561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.14786120D-03 EMin= 2.28981943D-03 Quartic linear search produced a step of 0.31841. Iteration 1 RMS(Cart)= 0.04815266 RMS(Int)= 0.00122102 Iteration 2 RMS(Cart)= 0.00152596 RMS(Int)= 0.00020497 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00020496 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020496 Iteration 1 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56623 0.00508 0.00034 0.00387 0.00421 2.57043 R2 4.93294 0.00731 0.05627 0.12542 0.18169 5.11463 R3 2.82289 0.00158 -0.00084 0.00203 0.00119 2.82408 R4 2.26914 0.00551 -0.00825 0.00970 0.00143 2.27056 R5 1.82922 -0.00006 0.00017 -0.00039 -0.00021 1.82901 R6 1.90746 0.00015 0.00312 -0.00356 -0.00044 1.90703 R7 2.80268 -0.00049 0.00563 -0.00743 -0.00180 2.80088 R8 2.23574 -0.09033 0.00000 0.00000 0.00000 2.23574 R9 2.05247 -0.00001 -0.00007 -0.00042 -0.00049 2.05199 R10 2.03580 0.00052 0.00085 0.00071 0.00156 2.03736 R11 2.03245 0.00004 -0.00081 0.00068 -0.00013 2.03232 R12 2.04431 0.00022 -0.00074 0.00174 0.00101 2.04531 R13 2.05536 -0.00064 -0.00005 -0.00064 -0.00069 2.05466 R14 2.04039 -0.00025 -0.00037 0.00022 -0.00015 2.04024 R15 5.80009 -0.00139 0.04810 0.10189 0.14999 5.95008 A1 1.53457 0.00245 -0.00069 -0.00587 -0.00659 1.52798 A2 1.94672 -0.00083 0.01208 -0.00642 0.00545 1.95217 A3 2.11948 -0.00012 -0.00255 0.00128 -0.00175 2.11772 A4 1.49958 0.00313 -0.00002 0.00301 0.00296 1.50254 A5 1.77349 -0.00511 -0.00944 -0.02047 -0.03010 1.74340 A6 2.20930 0.00095 -0.00755 0.00832 0.00040 2.20970 A7 1.93377 -0.00045 0.00378 -0.00755 -0.00377 1.93000 A8 2.01952 0.00073 -0.00308 0.00724 0.00321 2.02273 A9 1.96354 -0.00166 -0.01056 -0.02670 -0.03791 1.92563 A10 1.94956 0.00038 -0.00695 0.00692 -0.00076 1.94880 A11 1.89244 0.00089 -0.00026 0.00947 0.00921 1.90165 A12 1.91012 -0.00049 0.00133 -0.00494 -0.00364 1.90648 A13 1.92662 -0.00022 -0.00134 -0.00564 -0.00699 1.91963 A14 1.89300 0.00002 -0.00020 0.00388 0.00367 1.89667 A15 1.89992 -0.00016 0.00160 0.00031 0.00192 1.90184 A16 1.94077 0.00001 -0.00109 -0.00253 -0.00368 1.93709 A17 1.89471 -0.00058 0.00306 -0.00237 0.00069 1.89540 A18 1.99776 -0.00041 -0.00218 0.00310 0.00092 1.99869 A19 1.89852 -0.00084 0.00035 -0.00923 -0.00889 1.88963 A20 1.90058 0.00020 0.00025 -0.00267 -0.00241 1.89816 A21 1.87085 0.00083 -0.00078 0.00506 0.00427 1.87512 A22 1.89742 0.00088 -0.00064 0.00633 0.00569 1.90311 A23 1.35680 -0.01264 0.00927 0.01356 0.02267 1.37947 D1 1.71787 -0.00287 -0.00078 -0.01974 -0.02051 1.69736 D2 -3.08549 0.00155 -0.00190 -0.01837 -0.02039 -3.10588 D3 -0.06854 0.00164 0.01107 0.00784 0.01902 -0.04952 D4 2.40317 -0.00095 -0.00224 0.01845 0.01613 2.41929 D5 0.13307 -0.00059 0.02261 0.02761 0.05003 0.18310 D6 0.45240 0.00031 -0.01444 0.02457 0.01026 0.46266 D7 -1.81770 0.00068 0.01041 0.03373 0.04416 -1.77354 D8 -1.75608 -0.00097 -0.00594 0.01675 0.01092 -1.74516 D9 2.25701 -0.00061 0.01891 0.02591 0.04483 2.30183 D10 1.53342 -0.00141 0.00747 -0.00541 0.00210 1.53552 D11 -2.68790 -0.00116 0.00783 0.00193 0.00980 -2.67810 D12 -0.54635 -0.00163 0.00647 -0.00825 -0.00172 -0.54807 D13 3.03698 0.00256 0.00557 -0.00991 -0.00436 3.03262 D14 -1.18434 0.00282 0.00593 -0.00257 0.00334 -1.18100 D15 0.95720 0.00235 0.00457 -0.01276 -0.00818 0.94903 D16 -1.47569 -0.00141 -0.00707 -0.03257 -0.03968 -1.51537 D17 0.58618 -0.00116 -0.00671 -0.02523 -0.03198 0.55420 D18 2.72772 -0.00163 -0.00807 -0.03542 -0.04350 2.68422 D19 1.57272 -0.00182 -0.00906 -0.03592 -0.04480 1.52792 D20 -0.08047 -0.00151 -0.00146 -0.01630 -0.01772 -0.09819 D21 -1.71338 -0.00186 0.00805 -0.00674 0.00112 -1.71226 D22 1.16352 0.00030 -0.00018 0.04293 0.04295 1.20647 D23 -2.99258 -0.00015 0.00096 0.03981 0.04097 -2.95161 D24 -0.86673 0.00008 -0.00110 0.04323 0.04232 -0.82441 D25 -1.14182 0.00042 0.02179 0.05065 0.07225 -1.06958 D26 0.98526 -0.00003 0.02293 0.04754 0.07027 1.05553 D27 3.11111 0.00020 0.02087 0.05095 0.07162 -3.10045 Item Value Threshold Converged? Maximum Force 0.007528 0.000450 NO RMS Force 0.001693 0.000300 NO Maximum Displacement 0.153737 0.001800 NO RMS Displacement 0.048301 0.001200 NO Predicted change in Energy=-7.347585D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.274486 0.573548 -0.187406 2 8 0 -0.583354 1.295463 0.735286 3 7 0 1.047629 -0.690153 -0.767271 4 1 0 0.982402 -1.686399 -0.914351 5 6 0 -1.732470 -0.738519 0.362218 6 1 0 -2.699598 -0.603740 0.837194 7 1 0 -1.840147 -1.443977 -0.445916 8 1 0 -1.030236 -1.095661 1.094287 9 6 0 2.082808 -0.352277 0.238241 10 1 0 1.810205 -0.808610 1.181052 11 1 0 3.088740 -0.669422 -0.025762 12 1 0 2.077437 0.717593 0.383127 13 8 0 -1.537146 1.028676 -1.267934 14 1 0 1.309785 -0.201236 -1.812241 15 1 0 -0.323563 2.153628 0.370824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.360214 0.000000 3 N 2.706547 2.976652 0.000000 4 H 3.275569 3.750253 1.009155 0.000000 5 C 1.494441 2.365740 3.001172 3.146210 0.000000 6 H 2.113470 2.845320 4.077191 4.218671 1.085866 7 H 2.111210 3.237174 3.001794 2.871408 1.078122 8 H 2.118644 2.458873 2.819106 2.904189 1.075456 9 C 3.508524 3.173408 1.482164 2.078279 3.836782 10 H 3.646690 3.217912 2.095594 2.417950 3.636749 11 H 4.539696 4.233704 2.171728 2.502098 4.837289 12 H 3.403181 2.745498 2.089419 2.943082 4.078736 13 O 1.201530 2.234678 3.144216 3.720857 2.412162 14 H 3.149418 3.509128 1.183101 1.766096 3.777864 15 H 1.926792 0.967870 3.355968 4.254766 3.217080 6 7 8 9 10 6 H 0.000000 7 H 1.758131 0.000000 8 H 1.759219 1.774684 0.000000 9 C 4.826322 4.129098 3.313077 0.000000 10 H 4.527531 4.046700 2.856227 1.082333 0.000000 11 H 5.852681 5.007034 4.289774 1.087280 1.763640 12 H 4.977164 4.550512 3.667597 1.079650 1.742812 13 O 2.906483 2.623268 3.217119 4.156881 4.536288 14 H 4.822517 3.651481 3.837134 2.196554 3.095016 15 H 3.669622 3.988715 3.403037 3.476745 3.739558 11 12 13 14 15 11 H 0.000000 12 H 1.764578 0.000000 13 O 5.081865 3.985973 0.000000 14 H 2.564252 2.500635 3.148646 0.000000 15 H 4.446426 2.797704 2.328911 3.602636 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119939 -0.116132 0.040187 2 8 0 -0.637688 -1.099708 -0.766160 3 7 0 1.448917 0.503187 0.625696 4 1 0 1.665663 1.487773 0.670473 5 6 0 -1.170772 1.202775 -0.660709 6 1 0 -2.122966 1.292517 -1.174887 7 1 0 -1.095431 1.994766 0.066904 8 1 0 -0.376268 1.266202 -1.382752 9 6 0 2.372338 -0.219530 -0.280827 10 1 0 2.266577 0.188054 -1.277890 11 1 0 3.419330 -0.169457 0.008101 12 1 0 2.066942 -1.254335 -0.320260 13 8 0 -1.530556 -0.357609 1.143254 14 1 0 1.532614 0.078710 1.726850 15 1 0 -0.642676 -1.950674 -0.305070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6638660 1.9812228 1.9219322 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 252.8174198280 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.39D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.003624 -0.004731 0.004743 Ang= 0.87 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4321515. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.201649602 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226007 -0.001798951 -0.000872975 2 8 -0.000809748 0.001042016 0.003256498 3 7 0.023585036 0.034854720 -0.082007017 4 1 0.000604895 0.000754252 -0.001968973 5 6 -0.001723234 0.000803911 0.002493301 6 1 0.000290723 -0.000068119 0.000158527 7 1 0.000103358 0.000283471 -0.000123912 8 1 0.000259201 -0.000462477 0.000210866 9 6 0.000338201 0.002410827 -0.000018596 10 1 -0.000157720 -0.000324271 -0.000214553 11 1 -0.000360985 -0.000221415 -0.000006817 12 1 0.000247245 -0.000425070 0.000453373 13 8 -0.001036908 0.002096843 -0.003741865 14 1 -0.021473304 -0.039185061 0.082373550 15 1 -0.000092766 0.000239323 0.000008593 ------------------------------------------------------------------- Cartesian Forces: Max 0.082373550 RMS 0.019627693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091389730 RMS 0.011523598 Search for a local minimum. Step number 11 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -9.74D-04 DEPred=-7.35D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 4.0252D+00 9.2260D-01 Trust test= 1.33D+00 RLast= 3.08D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00345 0.00467 0.00547 0.00723 Eigenvalues --- 0.03674 0.04136 0.05787 0.05959 0.07386 Eigenvalues --- 0.07857 0.07991 0.09372 0.12876 0.13309 Eigenvalues --- 0.14773 0.15518 0.16952 0.16972 0.18109 Eigenvalues --- 0.19368 0.20534 0.22450 0.28761 0.32082 Eigenvalues --- 0.35397 0.35662 0.35911 0.36112 0.36381 Eigenvalues --- 0.36581 0.38267 0.41862 0.48149 0.50046 Eigenvalues --- 0.54902 0.75856 1.085141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.02675062D-04 EMin= 2.41046972D-03 Quartic linear search produced a step of 0.72122. Iteration 1 RMS(Cart)= 0.04930259 RMS(Int)= 0.00115128 Iteration 2 RMS(Cart)= 0.00135867 RMS(Int)= 0.00010283 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00010282 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010282 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57043 0.00244 0.00303 0.00364 0.00667 2.57711 R2 5.11463 0.00442 0.13104 0.05841 0.18945 5.30409 R3 2.82408 0.00085 0.00086 0.00250 0.00336 2.82744 R4 2.27056 0.00263 0.00103 0.00000 0.00103 2.27159 R5 1.82901 0.00018 -0.00015 0.00075 0.00060 1.82961 R6 1.90703 -0.00050 -0.00032 -0.00061 -0.00093 1.90610 R7 2.80088 0.00052 -0.00130 0.00278 0.00148 2.80237 R8 2.23574 -0.09139 0.00000 0.00000 0.00000 2.23574 R9 2.05199 -0.00020 -0.00035 -0.00140 -0.00175 2.05024 R10 2.03736 -0.00010 0.00112 0.00045 0.00158 2.03893 R11 2.03232 0.00047 -0.00010 0.00104 0.00094 2.03326 R12 2.04531 -0.00001 0.00073 -0.00087 -0.00015 2.04517 R13 2.05466 -0.00027 -0.00050 -0.00014 -0.00064 2.05402 R14 2.04024 -0.00036 -0.00011 -0.00118 -0.00129 2.03895 R15 5.95008 -0.00084 0.10817 0.03285 0.14102 6.09110 A1 1.52798 0.00033 -0.00475 0.00696 0.00217 1.53016 A2 1.95217 -0.00157 0.00393 -0.00661 -0.00286 1.94931 A3 2.11772 0.00080 -0.00126 0.00157 -0.00011 2.11761 A4 1.50254 0.00470 0.00213 0.00922 0.01142 1.51396 A5 1.74340 -0.00438 -0.02171 -0.01007 -0.03179 1.71161 A6 2.20970 0.00073 0.00029 0.00453 0.00461 2.21431 A7 1.93000 0.00004 -0.00272 0.00202 -0.00069 1.92930 A8 2.02273 0.00113 0.00232 0.01642 0.01831 2.04104 A9 1.92563 -0.00142 -0.02734 -0.01840 -0.04596 1.87967 A10 1.94880 0.00069 -0.00055 0.00974 0.00904 1.95784 A11 1.90165 0.00019 0.00664 -0.00215 0.00449 1.90614 A12 1.90648 -0.00056 -0.00262 0.00145 -0.00121 1.90528 A13 1.91963 0.00042 -0.00504 0.00126 -0.00381 1.91582 A14 1.89667 0.00018 0.00265 0.00136 0.00400 1.90068 A15 1.90184 -0.00020 0.00139 0.00055 0.00195 1.90379 A16 1.93709 -0.00002 -0.00265 -0.00248 -0.00519 1.93190 A17 1.89540 -0.00066 0.00049 -0.00260 -0.00211 1.89329 A18 1.99869 -0.00039 0.00066 -0.00058 0.00009 1.99877 A19 1.88963 0.00103 -0.00641 0.00529 -0.00113 1.88851 A20 1.89816 0.00012 -0.00174 -0.00062 -0.00236 1.89580 A21 1.87512 -0.00006 0.00308 -0.00143 0.00165 1.87677 A22 1.90311 -0.00002 0.00410 -0.00014 0.00397 1.90708 A23 1.37947 -0.01162 0.01635 0.01255 0.02888 1.40835 D1 1.69736 -0.00330 -0.01479 -0.01534 -0.03013 1.66723 D2 -3.10588 0.00203 -0.01470 -0.00203 -0.01671 -3.12259 D3 -0.04952 0.00158 0.01372 -0.00788 0.00581 -0.04371 D4 2.41929 -0.00015 0.01163 -0.01059 0.00090 2.42019 D5 0.18310 -0.00078 0.03608 -0.02152 0.01449 0.19759 D6 0.46266 0.00181 0.00740 -0.00262 0.00476 0.46741 D7 -1.77354 0.00117 0.03185 -0.01355 0.01835 -1.75519 D8 -1.74516 0.00048 0.00788 -0.00832 -0.00038 -1.74554 D9 2.30183 -0.00015 0.03233 -0.01925 0.01321 2.31504 D10 1.53552 -0.00103 0.00152 -0.02624 -0.02470 1.51083 D11 -2.67810 -0.00102 0.00707 -0.02501 -0.01792 -2.69602 D12 -0.54807 -0.00115 -0.00124 -0.02634 -0.02753 -0.57560 D13 3.03262 0.00139 -0.00314 -0.01431 -0.01747 3.01515 D14 -1.18100 0.00140 0.00241 -0.01308 -0.01069 -1.19170 D15 0.94903 0.00128 -0.00590 -0.01442 -0.02030 0.92872 D16 -1.51537 -0.00055 -0.02862 -0.01978 -0.04843 -1.56379 D17 0.55420 -0.00054 -0.02307 -0.01855 -0.04165 0.51254 D18 2.68422 -0.00066 -0.03137 -0.01989 -0.05126 2.63296 D19 1.52792 0.00205 -0.03231 0.01628 -0.01598 1.51194 D20 -0.09819 0.00421 -0.01278 0.01392 0.00107 -0.09712 D21 -1.71226 0.00142 0.00081 0.00890 0.00974 -1.70252 D22 1.20647 0.00076 0.03097 0.02243 0.05354 1.26001 D23 -2.95161 0.00017 0.02955 0.01931 0.04898 -2.90262 D24 -0.82441 0.00064 0.03052 0.02266 0.05332 -0.77109 D25 -1.06958 -0.00015 0.05211 0.00753 0.05951 -1.01006 D26 1.05553 -0.00074 0.05068 0.00441 0.05496 1.11049 D27 -3.10045 -0.00027 0.05166 0.00777 0.05929 -3.04116 Item Value Threshold Converged? Maximum Force 0.004575 0.000450 NO RMS Force 0.001134 0.000300 NO Maximum Displacement 0.140600 0.001800 NO RMS Displacement 0.049308 0.001200 NO Predicted change in Energy=-4.293720D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303471 0.584813 -0.180026 2 8 0 -0.607046 1.310412 0.741006 3 7 0 1.102734 -0.718843 -0.803558 4 1 0 1.056804 -1.714941 -0.955490 5 6 0 -1.766989 -0.722280 0.381513 6 1 0 -2.720527 -0.579167 0.878890 7 1 0 -1.895554 -1.428279 -0.424207 8 1 0 -1.049162 -1.086722 1.095367 9 6 0 2.094651 -0.356583 0.237596 10 1 0 1.829760 -0.865147 1.155459 11 1 0 3.122706 -0.605309 -0.012762 12 1 0 2.019356 0.704124 0.420354 13 8 0 -1.543827 1.026615 -1.271824 14 1 0 1.368662 -0.228780 -1.847037 15 1 0 -0.330093 2.159001 0.366065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.363745 0.000000 3 N 2.806802 3.070326 0.000000 4 H 3.385427 3.846980 1.008665 0.000000 5 C 1.496217 2.367813 3.104789 3.278226 0.000000 6 H 2.117592 2.838366 4.179409 4.350077 1.084942 7 H 2.112516 3.243208 3.104341 3.013446 1.078957 8 H 2.117859 2.463187 2.893425 3.005956 1.075956 9 C 3.550757 3.214259 1.482949 2.084639 3.881586 10 H 3.701762 3.292848 2.094688 2.403272 3.681848 11 H 4.586439 4.260188 2.172220 2.527444 4.906960 12 H 3.378738 2.714478 2.088778 2.944712 4.046300 13 O 1.202074 2.238210 3.204712 3.792028 2.417014 14 H 3.252869 3.601457 1.183101 1.760905 3.878438 15 H 1.929701 0.968187 3.420964 4.321738 3.219734 6 7 8 9 10 6 H 0.000000 7 H 1.760578 0.000000 8 H 1.760095 1.772609 0.000000 9 C 4.862792 4.184286 3.339526 0.000000 10 H 4.567645 4.085391 2.888061 1.082255 0.000000 11 H 5.910931 5.101911 4.343293 1.086941 1.761808 12 H 4.931894 4.537283 3.616431 1.078966 1.743254 13 O 2.930653 2.620815 3.211616 4.174938 4.566350 14 H 4.926958 3.757439 3.903803 2.211129 3.103635 15 H 3.670793 3.992965 3.403477 3.496291 3.799154 11 12 13 14 15 11 H 0.000000 12 H 1.766235 0.000000 13 O 5.101465 3.957744 0.000000 14 H 2.565738 2.536685 3.223271 0.000000 15 H 4.439228 2.763969 2.331980 3.672204 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.147846 -0.111313 0.053107 2 8 0 -0.680200 -1.131034 -0.722314 3 7 0 1.525098 0.532488 0.617930 4 1 0 1.766673 1.511727 0.629679 5 6 0 -1.208636 1.176997 -0.705332 6 1 0 -2.157451 1.239312 -1.227794 7 1 0 -1.136966 2.000186 -0.011523 8 1 0 -0.408464 1.214506 -1.423661 9 6 0 2.381743 -0.244265 -0.310482 10 1 0 2.284778 0.178886 -1.301854 11 1 0 3.435055 -0.263690 -0.042904 12 1 0 2.005807 -1.254838 -0.350252 13 8 0 -1.517287 -0.302443 1.180921 14 1 0 1.627018 0.144914 1.731091 15 1 0 -0.663799 -1.959112 -0.220912 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5924568 1.9212342 1.8716048 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 250.9078146512 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.40D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999786 0.018975 -0.007678 0.002990 Ang= 2.37 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4321314. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.202197863 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002398111 -0.000821939 -0.002038536 2 8 -0.001963564 -0.000324122 0.000966654 3 7 0.020839853 0.034958419 -0.081131113 4 1 0.001037286 0.000427970 -0.000791070 5 6 -0.000281134 0.000678606 0.000932013 6 1 0.000062391 0.000086084 0.000361632 7 1 -0.000111192 0.000790336 0.000141918 8 1 0.000172179 -0.000207176 0.000388852 9 6 -0.000001853 0.001562735 -0.002288259 10 1 -0.000362006 -0.000221980 -0.000066011 11 1 0.000023803 -0.000106481 0.000066568 12 1 0.000515608 -0.000169028 0.000562484 13 8 -0.001183961 0.001223493 -0.000747817 14 1 -0.020865843 -0.037991474 0.083511382 15 1 -0.000279678 0.000114557 0.000131303 ------------------------------------------------------------------- Cartesian Forces: Max 0.083511382 RMS 0.019506913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092048125 RMS 0.011582270 Search for a local minimum. Step number 12 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -5.48D-04 DEPred=-4.29D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 4.0252D+00 9.0115D-01 Trust test= 1.28D+00 RLast= 3.00D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00201 0.00365 0.00432 0.00558 0.00693 Eigenvalues --- 0.03353 0.04103 0.05743 0.05974 0.07271 Eigenvalues --- 0.07424 0.07994 0.09360 0.12606 0.13098 Eigenvalues --- 0.14605 0.15598 0.16942 0.16959 0.17968 Eigenvalues --- 0.19369 0.20526 0.21952 0.28559 0.32119 Eigenvalues --- 0.35435 0.35648 0.35881 0.36097 0.36349 Eigenvalues --- 0.36533 0.38346 0.42534 0.48640 0.50031 Eigenvalues --- 0.54923 0.85816 1.078781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.18361550D-04 EMin= 2.00700476D-03 Quartic linear search produced a step of 0.42491. Iteration 1 RMS(Cart)= 0.05994754 RMS(Int)= 0.00157165 Iteration 2 RMS(Cart)= 0.00193274 RMS(Int)= 0.00012403 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00012401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012401 Iteration 1 RMS(Cart)= 0.00001685 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57711 -0.00052 0.00284 -0.00211 0.00073 2.57783 R2 5.30409 0.00249 0.08050 0.06154 0.14206 5.44615 R3 2.82744 -0.00044 0.00143 -0.00166 -0.00023 2.82721 R4 2.27159 -0.00066 0.00044 -0.00218 -0.00187 2.26973 R5 1.82961 -0.00003 0.00025 0.00008 0.00033 1.82994 R6 1.90610 -0.00035 -0.00039 -0.00156 -0.00196 1.90414 R7 2.80237 -0.00083 0.00063 -0.00347 -0.00284 2.79952 R8 2.23574 -0.09205 0.00000 0.00000 0.00000 2.23574 R9 2.05024 0.00012 -0.00074 0.00013 -0.00061 2.04964 R10 2.03893 -0.00061 0.00067 -0.00122 -0.00055 2.03838 R11 2.03326 0.00044 0.00040 0.00081 0.00122 2.03448 R12 2.04517 0.00014 -0.00006 0.00181 0.00175 2.04692 R13 2.05402 0.00003 -0.00027 0.00051 0.00024 2.05426 R14 2.03895 -0.00011 -0.00055 -0.00068 -0.00123 2.03772 R15 6.09110 -0.00063 0.05992 0.06174 0.12163 6.21273 A1 1.53016 0.00244 0.00092 0.00161 0.00257 1.53272 A2 1.94931 -0.00139 -0.00122 -0.00631 -0.00759 1.94173 A3 2.11761 0.00003 -0.00005 -0.00202 -0.00217 2.11545 A4 1.51396 0.00148 0.00485 0.00548 0.01063 1.52459 A5 1.71161 -0.00337 -0.01351 -0.00597 -0.01973 1.69188 A6 2.21431 0.00134 0.00196 0.00825 0.01024 2.22455 A7 1.92930 0.00003 -0.00030 0.00056 0.00026 1.92956 A8 2.04104 0.00046 0.00778 0.01643 0.02420 2.06523 A9 1.87967 0.00094 -0.01953 -0.00409 -0.02357 1.85611 A10 1.95784 -0.00026 0.00384 0.00502 0.00899 1.96683 A11 1.90614 0.00001 0.00191 -0.00039 0.00151 1.90765 A12 1.90528 -0.00062 -0.00051 -0.00127 -0.00179 1.90349 A13 1.91582 0.00031 -0.00162 -0.00122 -0.00284 1.91298 A14 1.90068 0.00023 0.00170 0.00242 0.00412 1.90479 A15 1.90379 -0.00020 0.00083 -0.00156 -0.00073 1.90306 A16 1.93190 0.00027 -0.00221 0.00202 -0.00020 1.93170 A17 1.89329 -0.00083 -0.00090 -0.00148 -0.00238 1.89091 A18 1.99877 -0.00005 0.00004 0.00231 0.00233 2.00111 A19 1.88851 0.00127 -0.00048 0.00474 0.00426 1.89276 A20 1.89580 0.00016 -0.00100 -0.00446 -0.00547 1.89034 A21 1.87677 -0.00020 0.00070 -0.00232 -0.00162 1.87515 A22 1.90708 -0.00036 0.00169 0.00092 0.00259 1.90966 A23 1.40835 -0.01314 0.01227 -0.00116 0.01028 1.41863 D1 1.66723 -0.00153 -0.01280 0.00469 -0.00828 1.65895 D2 -3.12259 0.00115 -0.00710 0.01170 0.00469 -3.11789 D3 -0.04371 0.00093 0.00247 0.01080 0.01334 -0.03037 D4 2.42019 -0.00053 0.00038 0.05733 0.05764 2.47783 D5 0.19759 -0.00137 0.00616 0.04109 0.04727 0.24486 D6 0.46741 0.00114 0.00202 0.06416 0.06610 0.53352 D7 -1.75519 0.00031 0.00780 0.04791 0.05573 -1.69946 D8 -1.74554 -0.00029 -0.00016 0.05529 0.05512 -1.69041 D9 2.31504 -0.00112 0.00561 0.03904 0.04475 2.35980 D10 1.51083 -0.00133 -0.01049 -0.04845 -0.05892 1.45190 D11 -2.69602 -0.00141 -0.00762 -0.04650 -0.05409 -2.75012 D12 -0.57560 -0.00128 -0.01170 -0.04557 -0.05724 -0.63285 D13 3.01515 0.00202 -0.00742 -0.04398 -0.05136 2.96380 D14 -1.19170 0.00193 -0.00454 -0.04203 -0.04653 -1.23822 D15 0.92872 0.00207 -0.00863 -0.04110 -0.04967 0.87905 D16 -1.56379 -0.00103 -0.02058 -0.04699 -0.06763 -1.63143 D17 0.51254 -0.00111 -0.01770 -0.04503 -0.06280 0.44974 D18 2.63296 -0.00098 -0.02178 -0.04410 -0.06595 2.56701 D19 1.51194 -0.00089 -0.00679 -0.03017 -0.03693 1.47501 D20 -0.09712 -0.00171 0.00046 -0.02807 -0.02755 -0.12467 D21 -1.70252 -0.00126 0.00414 -0.03186 -0.02755 -1.73008 D22 1.26001 0.00071 0.02275 0.03143 0.05421 1.31422 D23 -2.90262 0.00026 0.02081 0.02614 0.04698 -2.85564 D24 -0.77109 0.00071 0.02265 0.03242 0.05512 -0.71597 D25 -1.01006 -0.00045 0.02529 0.00920 0.03445 -0.97561 D26 1.11049 -0.00089 0.02335 0.00391 0.02722 1.13771 D27 -3.04116 -0.00045 0.02519 0.01019 0.03536 -3.00580 Item Value Threshold Converged? Maximum Force 0.003553 0.000450 NO RMS Force 0.000936 0.000300 NO Maximum Displacement 0.166775 0.001800 NO RMS Displacement 0.060381 0.001200 NO Predicted change in Energy=-2.492168D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332600 0.587165 -0.191135 2 8 0 -0.638127 1.335564 0.713551 3 7 0 1.146038 -0.734940 -0.834716 4 1 0 1.124861 -1.724140 -1.025375 5 6 0 -1.786179 -0.706004 0.409101 6 1 0 -2.708094 -0.543172 0.956789 7 1 0 -1.965499 -1.417609 -0.381456 8 1 0 -1.034818 -1.072639 1.087408 9 6 0 2.099421 -0.380839 0.242480 10 1 0 1.843784 -0.953401 1.125716 11 1 0 3.143247 -0.568693 0.004035 12 1 0 1.969032 0.661874 0.484382 13 8 0 -1.566095 1.002375 -1.293719 14 1 0 1.450969 -0.185334 -1.837052 15 1 0 -0.367934 2.178706 0.321337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.364131 0.000000 3 N 2.881979 3.141236 0.000000 4 H 3.475227 3.936214 1.007629 0.000000 5 C 1.496096 2.361930 3.185249 3.401246 0.000000 6 H 2.118342 2.805989 4.254479 4.473835 1.084621 7 H 2.110900 3.246678 3.217630 3.171579 1.078664 8 H 2.116198 2.469124 2.926557 3.090715 1.076599 9 C 3.592189 3.265290 1.481445 2.088464 3.902740 10 H 3.767872 3.401342 2.092336 2.395429 3.708285 11 H 4.626803 4.292831 2.172553 2.543349 4.947946 12 H 3.370857 2.702528 2.090078 2.947041 3.997295 13 O 1.201087 2.236353 3.253400 3.840200 2.422105 14 H 3.324764 3.630844 1.183101 1.770054 3.974346 15 H 1.930340 0.968362 3.481078 4.390248 3.215692 6 7 8 9 10 6 H 0.000000 7 H 1.762664 0.000000 8 H 1.759899 1.772775 0.000000 9 C 4.863002 4.241198 3.319028 0.000000 10 H 4.573447 4.122826 2.881326 1.083181 0.000000 11 H 5.928455 5.193124 4.345559 1.087068 1.759196 12 H 4.852917 4.533702 3.520695 1.078317 1.742443 13 O 2.959335 2.616882 3.202765 4.208229 4.615842 14 H 5.023086 3.912737 3.939405 2.187045 3.085810 15 H 3.645376 3.997451 3.406295 3.556028 3.917757 11 12 13 14 15 11 H 0.000000 12 H 1.767430 0.000000 13 O 5.131307 3.971738 0.000000 14 H 2.529895 2.524917 3.287634 0.000000 15 H 4.469595 2.790838 2.329753 3.681812 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.171260 -0.101228 0.059602 2 8 0 -0.725479 -1.121003 -0.729189 3 7 0 1.584919 0.503341 0.645921 4 1 0 1.856020 1.470633 0.724449 5 6 0 -1.220778 1.188194 -0.697526 6 1 0 -2.147744 1.239234 -1.258357 7 1 0 -1.184826 2.008831 0.001601 8 1 0 -0.392291 1.236463 -1.383341 9 6 0 2.395073 -0.238329 -0.348189 10 1 0 2.322953 0.276084 -1.298694 11 1 0 3.446991 -0.337642 -0.092606 12 1 0 1.963545 -1.218049 -0.477415 13 8 0 -1.520794 -0.297361 1.191842 14 1 0 1.710495 0.010271 1.714023 15 1 0 -0.717597 -1.954124 -0.235659 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616030 1.8673824 1.8315972 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 249.5784768383 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.40D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.009284 -0.004260 0.004863 Ang= -1.30 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4321185. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.202440768 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003526256 -0.000375029 -0.000523573 2 8 -0.001326688 0.000311625 0.001116801 3 7 0.024349720 0.044520412 -0.077740597 4 1 0.001926097 0.000185936 -0.001522937 5 6 -0.000058271 0.000334138 -0.000497908 6 1 0.000062218 0.000138986 0.000364342 7 1 -0.000302248 0.000256765 0.000219745 8 1 0.000096930 -0.000044652 0.000137315 9 6 -0.000024801 -0.001633865 0.001425008 10 1 0.000046374 0.000181073 0.000146660 11 1 0.000024079 0.000055709 -0.000219794 12 1 0.000076941 0.000276344 0.000060410 13 8 -0.002064739 0.000549685 -0.001516910 14 1 -0.026223610 -0.044729751 0.078376208 15 1 -0.000108257 -0.000027378 0.000175230 ------------------------------------------------------------------- Cartesian Forces: Max 0.078376208 RMS 0.019711481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091028611 RMS 0.011500470 Search for a local minimum. Step number 13 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 DE= -2.43D-04 DEPred=-2.49D-04 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 4.0252D+00 9.4631D-01 Trust test= 9.75D-01 RLast= 3.15D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00175 0.00370 0.00387 0.00638 0.00732 Eigenvalues --- 0.02643 0.04131 0.05716 0.05978 0.06898 Eigenvalues --- 0.07400 0.07994 0.09390 0.12362 0.13334 Eigenvalues --- 0.14637 0.15600 0.16938 0.16995 0.17924 Eigenvalues --- 0.19537 0.20455 0.21615 0.28526 0.32087 Eigenvalues --- 0.35442 0.35637 0.35861 0.36122 0.36332 Eigenvalues --- 0.36512 0.38318 0.43004 0.48481 0.51120 Eigenvalues --- 0.54926 1.06324 1.167221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.33953098D-04 EMin= 1.75054241D-03 Quartic linear search produced a step of -0.05026. Iteration 1 RMS(Cart)= 0.03240373 RMS(Int)= 0.00049154 Iteration 2 RMS(Cart)= 0.00055077 RMS(Int)= 0.00004561 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00004560 Iteration 1 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57783 0.00028 -0.00004 0.00442 0.00439 2.58222 R2 5.44615 0.00209 -0.00714 0.07900 0.07186 5.51801 R3 2.82721 -0.00044 0.00001 0.00112 0.00113 2.82835 R4 2.26973 0.00052 0.00009 0.00309 0.00319 2.27292 R5 1.82994 -0.00013 -0.00002 0.00003 0.00002 1.82996 R6 1.90414 0.00007 0.00010 -0.00022 -0.00012 1.90402 R7 2.79952 0.00084 0.00014 0.00069 0.00083 2.80036 R8 2.23574 -0.09103 0.00000 0.00000 0.00000 2.23574 R9 2.04964 0.00015 0.00003 -0.00029 -0.00025 2.04938 R10 2.03838 -0.00028 0.00003 0.00000 0.00003 2.03841 R11 2.03448 0.00017 -0.00006 0.00115 0.00108 2.03556 R12 2.04692 0.00001 -0.00009 0.00007 -0.00001 2.04690 R13 2.05426 0.00006 -0.00001 -0.00015 -0.00017 2.05409 R14 2.03772 0.00027 0.00006 0.00024 0.00030 2.03802 R15 6.21273 -0.00186 -0.00611 0.02569 0.01958 6.23231 A1 1.53272 -0.00194 -0.00013 0.01467 0.01465 1.54737 A2 1.94173 -0.00066 0.00038 -0.00902 -0.00879 1.93294 A3 2.11545 0.00169 0.00011 0.00554 0.00568 2.12112 A4 1.52459 0.00472 -0.00053 0.01547 0.01498 1.53957 A5 1.69188 -0.00233 0.00099 -0.01510 -0.01413 1.67774 A6 2.22455 -0.00105 -0.00051 0.00269 0.00220 2.22674 A7 1.92956 0.00018 -0.00001 0.00099 0.00098 1.93054 A8 2.06523 0.00187 -0.00122 0.02827 0.02703 2.09227 A9 1.85611 -0.00063 0.00118 -0.02210 -0.02086 1.83525 A10 1.96683 -0.00113 -0.00045 -0.00081 -0.00114 1.96569 A11 1.90765 -0.00014 -0.00008 -0.00085 -0.00092 1.90673 A12 1.90349 0.00014 0.00009 0.00268 0.00277 1.90626 A13 1.91298 0.00001 0.00014 -0.00178 -0.00164 1.91134 A14 1.90479 0.00000 -0.00021 0.00279 0.00258 1.90738 A15 1.90306 -0.00009 0.00004 -0.00192 -0.00189 1.90118 A16 1.93170 0.00007 0.00001 -0.00092 -0.00091 1.93079 A17 1.89091 0.00036 0.00012 -0.00252 -0.00240 1.88851 A18 2.00111 -0.00033 -0.00012 -0.00132 -0.00144 1.99967 A19 1.89276 0.00008 -0.00021 0.00070 0.00048 1.89324 A20 1.89034 0.00008 0.00027 0.00057 0.00084 1.89118 A21 1.87515 -0.00014 0.00008 0.00140 0.00148 1.87663 A22 1.90966 -0.00003 -0.00013 0.00132 0.00119 1.91085 A23 1.41863 -0.01095 -0.00052 0.01535 0.01492 1.43355 D1 1.65895 -0.00266 0.00042 -0.01087 -0.01037 1.64858 D2 -3.11789 0.00170 -0.00024 0.01208 0.01180 -3.10609 D3 -0.03037 0.00119 -0.00067 -0.00227 -0.00297 -0.03334 D4 2.47783 -0.00011 -0.00290 -0.00359 -0.00645 2.47139 D5 0.24486 0.00055 -0.00238 -0.00470 -0.00695 0.23791 D6 0.53352 0.00071 -0.00332 0.00732 0.00386 0.53738 D7 -1.69946 0.00137 -0.00280 0.00620 0.00336 -1.69609 D8 -1.69041 0.00130 -0.00277 0.00330 0.00048 -1.68993 D9 2.35980 0.00195 -0.00225 0.00219 -0.00001 2.35978 D10 1.45190 -0.00030 0.00296 -0.07117 -0.06816 1.38374 D11 -2.75012 -0.00029 0.00272 -0.06668 -0.06392 -2.81404 D12 -0.63285 -0.00011 0.00288 -0.06724 -0.06432 -0.69717 D13 2.96380 -0.00048 0.00258 -0.04870 -0.04616 2.91763 D14 -1.23822 -0.00048 0.00234 -0.04421 -0.04192 -1.28014 D15 0.87905 -0.00029 0.00250 -0.04477 -0.04232 0.83673 D16 -1.63143 0.00015 0.00340 -0.05577 -0.05237 -1.68380 D17 0.44974 0.00015 0.00316 -0.05129 -0.04813 0.40161 D18 2.56701 0.00034 0.00331 -0.05184 -0.04853 2.51848 D19 1.47501 0.00504 0.00186 0.01189 0.01378 1.48879 D20 -0.12467 0.00851 0.00138 0.00305 0.00442 -0.12025 D21 -1.73008 0.00447 0.00138 -0.00533 -0.00399 -1.73407 D22 1.31422 0.00050 -0.00272 0.02576 0.02306 1.33728 D23 -2.85564 0.00064 -0.00236 0.02376 0.02143 -2.83421 D24 -0.71597 0.00043 -0.00277 0.02509 0.02235 -0.69362 D25 -0.97561 -0.00061 -0.00173 0.00697 0.00521 -0.97041 D26 1.13771 -0.00047 -0.00137 0.00497 0.00357 1.14128 D27 -3.00580 -0.00068 -0.00178 0.00630 0.00449 -3.00131 Item Value Threshold Converged? Maximum Force 0.006237 0.000450 NO RMS Force 0.001408 0.000300 NO Maximum Displacement 0.127024 0.001800 NO RMS Displacement 0.032404 0.001200 NO Predicted change in Energy=-1.796376D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335938 0.585729 -0.195427 2 8 0 -0.659809 1.338419 0.722994 3 7 0 1.176796 -0.750950 -0.848026 4 1 0 1.183461 -1.739280 -1.043849 5 6 0 -1.806232 -0.697888 0.413875 6 1 0 -2.701838 -0.510299 0.995950 7 1 0 -2.032717 -1.401762 -0.371500 8 1 0 -1.041928 -1.088489 1.064697 9 6 0 2.107849 -0.379747 0.243457 10 1 0 1.857074 -0.968867 1.117136 11 1 0 3.158664 -0.537364 0.014392 12 1 0 1.945686 0.656789 0.493267 13 8 0 -1.555615 0.994925 -1.304919 14 1 0 1.466660 -0.204407 -1.856488 15 1 0 -0.384106 2.182103 0.335787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.366451 0.000000 3 N 2.920004 3.194790 0.000000 4 H 3.531693 3.998951 1.007565 0.000000 5 C 1.496696 2.357199 3.239393 3.485358 0.000000 6 H 2.118098 2.768059 4.301390 4.557052 1.084486 7 H 2.113439 3.254441 3.309321 3.302994 1.078679 8 H 2.115977 2.480455 2.948758 3.133984 1.077173 9 C 3.603391 3.292716 1.481886 2.088056 3.930685 10 H 3.786148 3.437094 2.090963 2.391056 3.740029 11 H 4.637543 4.312936 2.171908 2.542814 4.983528 12 H 3.353863 2.702961 2.090930 2.947009 3.989780 13 O 1.202777 2.243410 3.274583 3.878991 2.425423 14 H 3.352312 3.681835 1.183101 1.759664 4.013714 15 H 1.933023 0.968371 3.527127 4.442736 3.212925 6 7 8 9 10 6 H 0.000000 7 H 1.764185 0.000000 8 H 1.759071 1.772701 0.000000 9 C 4.869947 4.308941 3.331342 0.000000 10 H 4.583519 4.187351 2.901942 1.083174 0.000000 11 H 5.942194 5.276981 4.364842 1.086980 1.759652 12 H 4.818118 4.562142 3.506902 1.078476 1.743509 13 O 2.978846 2.615914 3.196806 4.208106 4.622691 14 H 5.060272 3.985534 3.950688 2.202643 3.095039 15 H 3.613409 4.007774 3.414792 3.575114 3.944871 11 12 13 14 15 11 H 0.000000 12 H 1.768230 0.000000 13 O 5.129611 3.950559 0.000000 14 H 2.544392 2.548033 3.297995 0.000000 15 H 4.477724 2.789142 2.339603 3.731867 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.174750 -0.094944 0.076305 2 8 0 -0.755129 -1.156157 -0.675317 3 7 0 1.623513 0.540508 0.616996 4 1 0 1.922656 1.502097 0.649359 5 6 0 -1.247585 1.147657 -0.754801 6 1 0 -2.161176 1.133978 -1.338988 7 1 0 -1.252628 2.009198 -0.105749 8 1 0 -0.404864 1.182266 -1.424819 9 6 0 2.398605 -0.265231 -0.355631 10 1 0 2.329206 0.214798 -1.324147 11 1 0 3.450082 -0.384760 -0.107372 12 1 0 1.936428 -1.235954 -0.440479 13 8 0 -1.500635 -0.228424 1.226372 14 1 0 1.743422 0.111949 1.713211 15 1 0 -0.739231 -1.965376 -0.143665 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5204541 1.8413936 1.8088602 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.6629570520 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.41D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999644 0.026186 -0.004982 0.001149 Ang= 3.06 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4321092. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.202632904 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000423422 0.001079601 -0.001127244 2 8 -0.001085417 -0.000138653 -0.001587583 3 7 0.021614925 0.042594304 -0.078790169 4 1 0.001315797 -0.000325051 -0.000254971 5 6 0.000766003 -0.000277374 -0.001425960 6 1 0.000156696 0.000308300 0.000295169 7 1 -0.000239032 0.000279739 0.000229851 8 1 0.000082765 0.000015826 -0.000018944 9 6 0.000244118 -0.001034786 -0.000485973 10 1 0.000032294 0.000235722 0.000100980 11 1 0.000171937 0.000206367 0.000064351 12 1 0.000125602 0.000124530 0.000114622 13 8 0.000169559 -0.000521203 0.002465846 14 1 -0.023812304 -0.042628516 0.080242522 15 1 0.000033636 0.000081194 0.000177505 ------------------------------------------------------------------- Cartesian Forces: Max 0.080242522 RMS 0.019625243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091622236 RMS 0.011506604 Search for a local minimum. Step number 14 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 14 DE= -1.92D-04 DEPred=-1.80D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 4.0252D+00 5.6817D-01 Trust test= 1.07D+00 RLast= 1.89D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00126 0.00337 0.00402 0.00615 0.00744 Eigenvalues --- 0.02744 0.04562 0.05678 0.05951 0.07105 Eigenvalues --- 0.07412 0.08017 0.09368 0.11797 0.13133 Eigenvalues --- 0.14323 0.15772 0.16936 0.17003 0.17911 Eigenvalues --- 0.19481 0.21096 0.21541 0.28508 0.31964 Eigenvalues --- 0.35440 0.35622 0.35832 0.36096 0.36285 Eigenvalues --- 0.36503 0.38321 0.43180 0.48132 0.50967 Eigenvalues --- 0.54960 1.08235 1.328171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.11434576D-04 EMin= 1.26201257D-03 Quartic linear search produced a step of 0.16267. Iteration 1 RMS(Cart)= 0.04546372 RMS(Int)= 0.00125373 Iteration 2 RMS(Cart)= 0.00133972 RMS(Int)= 0.00004599 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00004598 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004598 Iteration 1 RMS(Cart)= 0.00000553 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58222 -0.00150 0.00071 -0.00224 -0.00152 2.58069 R2 5.51801 0.00141 0.01169 0.05346 0.06516 5.58317 R3 2.82835 -0.00090 0.00018 -0.00215 -0.00197 2.82638 R4 2.27292 -0.00432 0.00052 -0.00180 -0.00132 2.27160 R5 1.82996 0.00001 0.00000 0.00004 0.00005 1.83000 R6 1.90402 0.00038 -0.00002 0.00035 0.00033 1.90435 R7 2.80036 0.00009 0.00014 0.00026 0.00040 2.80075 R8 2.23574 -0.09162 0.00000 0.00000 0.00000 2.23574 R9 2.04938 0.00008 -0.00004 0.00021 0.00017 2.04955 R10 2.03841 -0.00030 0.00000 -0.00115 -0.00115 2.03726 R11 2.03556 0.00004 0.00018 0.00074 0.00092 2.03648 R12 2.04690 -0.00005 0.00000 0.00062 0.00062 2.04752 R13 2.05409 0.00012 -0.00003 0.00024 0.00021 2.05430 R14 2.03802 0.00013 0.00005 0.00009 0.00013 2.03816 R15 6.23231 -0.00150 0.00318 0.03534 0.03852 6.27083 A1 1.54737 0.00068 0.00238 0.00584 0.00827 1.55564 A2 1.93294 0.00046 -0.00143 -0.00391 -0.00539 1.92754 A3 2.12112 -0.00053 0.00092 -0.00088 0.00005 2.12118 A4 1.53957 0.00118 0.00244 0.00245 0.00499 1.54457 A5 1.67774 -0.00220 -0.00230 -0.00422 -0.00662 1.67113 A6 2.22674 0.00012 0.00036 0.00453 0.00490 2.23164 A7 1.93054 0.00035 0.00016 0.00300 0.00316 1.93370 A8 2.09227 0.00071 0.00440 0.02499 0.02940 2.12167 A9 1.83525 0.00088 -0.00339 -0.00314 -0.00658 1.82867 A10 1.96569 -0.00101 -0.00019 -0.00281 -0.00310 1.96258 A11 1.90673 -0.00039 -0.00015 -0.00237 -0.00253 1.90420 A12 1.90626 0.00017 0.00045 0.00113 0.00158 1.90784 A13 1.91134 -0.00006 -0.00027 -0.00141 -0.00168 1.90966 A14 1.90738 0.00012 0.00042 0.00333 0.00375 1.91113 A15 1.90118 0.00006 -0.00031 -0.00217 -0.00249 1.89869 A16 1.93079 0.00009 -0.00015 0.00145 0.00130 1.93209 A17 1.88851 0.00023 -0.00039 0.00020 -0.00019 1.88832 A18 1.99967 0.00018 -0.00023 0.00126 0.00103 2.00070 A19 1.89324 0.00009 0.00008 0.00220 0.00227 1.89552 A20 1.89118 -0.00007 0.00014 -0.00175 -0.00162 1.88956 A21 1.87663 -0.00021 0.00024 -0.00156 -0.00132 1.87531 A22 1.91085 -0.00025 0.00019 -0.00054 -0.00035 1.91050 A23 1.43355 -0.01282 0.00243 -0.00038 0.00178 1.43532 D1 1.64858 -0.00120 -0.00169 -0.00438 -0.00610 1.64248 D2 -3.10609 0.00031 0.00192 0.00062 0.00253 -3.10356 D3 -0.03334 0.00099 -0.00048 -0.00298 -0.00342 -0.03676 D4 2.47139 0.00030 -0.00105 0.04218 0.04120 2.51259 D5 0.23791 0.00033 -0.00113 0.02927 0.02813 0.26605 D6 0.53738 -0.00009 0.00063 0.04643 0.04707 0.58445 D7 -1.69609 -0.00007 0.00055 0.03352 0.03401 -1.66209 D8 -1.68993 -0.00025 0.00008 0.04178 0.04189 -1.64804 D9 2.35978 -0.00022 0.00000 0.02887 0.02883 2.38861 D10 1.38374 -0.00038 -0.01109 -0.08103 -0.09210 1.29164 D11 -2.81404 -0.00036 -0.01040 -0.07772 -0.08811 -2.90214 D12 -0.69717 -0.00019 -0.01046 -0.07611 -0.08656 -0.78373 D13 2.91763 0.00078 -0.00751 -0.07367 -0.08116 2.83647 D14 -1.28014 0.00080 -0.00682 -0.07036 -0.07717 -1.35731 D15 0.83673 0.00097 -0.00688 -0.06875 -0.07563 0.76110 D16 -1.68380 -0.00108 -0.00852 -0.07686 -0.08540 -1.76920 D17 0.40161 -0.00106 -0.00783 -0.07356 -0.08141 0.32020 D18 2.51848 -0.00089 -0.00789 -0.07194 -0.07986 2.43862 D19 1.48879 0.00009 0.00224 -0.01148 -0.00921 1.47957 D20 -0.12025 0.00072 0.00072 -0.01566 -0.01489 -0.13514 D21 -1.73407 0.00090 -0.00065 -0.01613 -0.01676 -1.75082 D22 1.33728 0.00034 0.00375 0.02563 0.02935 1.36663 D23 -2.83421 0.00054 0.00349 0.02436 0.02782 -2.80639 D24 -0.69362 0.00041 0.00364 0.02619 0.02980 -0.66382 D25 -0.97041 -0.00056 0.00085 -0.00259 -0.00172 -0.97213 D26 1.14128 -0.00035 0.00058 -0.00386 -0.00325 1.13803 D27 -3.00131 -0.00048 0.00073 -0.00203 -0.00127 -3.00258 Item Value Threshold Converged? Maximum Force 0.002519 0.000450 NO RMS Force 0.000666 0.000300 NO Maximum Displacement 0.153661 0.001800 NO RMS Displacement 0.045505 0.001200 NO Predicted change in Energy=-1.175980D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.350671 0.583936 -0.209288 2 8 0 -0.688515 1.356213 0.701824 3 7 0 1.200062 -0.758327 -0.858195 4 1 0 1.237462 -1.740263 -1.081673 5 6 0 -1.814172 -0.689328 0.423915 6 1 0 -2.659512 -0.477469 1.069528 7 1 0 -2.114031 -1.381840 -0.345988 8 1 0 -1.017624 -1.103732 1.019844 9 6 0 2.111353 -0.395709 0.252959 10 1 0 1.867817 -1.016921 1.106633 11 1 0 3.168247 -0.520527 0.031233 12 1 0 1.921484 0.628262 0.533488 13 8 0 -1.568197 0.974959 -1.324982 14 1 0 1.500076 -0.177330 -1.844177 15 1 0 -0.415775 2.196989 0.306225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.365645 0.000000 3 N 2.954487 3.235995 0.000000 4 H 3.586279 4.059361 1.007740 0.000000 5 C 1.495654 2.351292 3.276305 3.561423 0.000000 6 H 2.115423 2.717062 4.323345 4.626957 1.084574 7 H 2.113217 3.259899 3.410915 3.449957 1.078072 8 H 2.114216 2.502155 2.926511 3.147533 1.077660 9 C 3.627532 3.333163 1.482095 2.086326 3.940201 10 H 3.827932 3.511477 2.091247 2.389405 3.759051 11 H 4.658144 4.341250 2.172874 2.540521 5.000718 12 H 3.355693 2.714837 2.092811 2.947294 3.962723 13 O 1.202078 2.242128 3.299308 3.911951 2.426726 14 H 3.373299 3.691044 1.183101 1.758732 4.048533 15 H 1.934353 0.968396 3.563804 4.490146 3.209391 6 7 8 9 10 6 H 0.000000 7 H 1.766104 0.000000 8 H 1.757973 1.773401 0.000000 9 C 4.840932 4.380076 3.298471 0.000000 10 H 4.559506 4.254220 2.888051 1.083501 0.000000 11 H 5.919686 5.365315 4.340391 1.087090 1.758979 12 H 4.742942 4.593405 3.445969 1.078547 1.742987 13 O 3.005694 2.609764 3.181556 4.231752 4.656881 14 H 5.087429 4.093554 3.924239 2.195298 3.089891 15 H 3.573473 4.014658 3.430195 3.620953 4.023017 11 12 13 14 15 11 H 0.000000 12 H 1.768161 0.000000 13 O 5.148757 3.968877 0.000000 14 H 2.533326 2.545556 3.318378 0.000000 15 H 4.506187 2.824063 2.341425 3.732574 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184695 -0.086677 0.080902 2 8 0 -0.788208 -1.154269 -0.672776 3 7 0 1.653716 0.523224 0.629025 4 1 0 1.984693 1.472234 0.702329 5 6 0 -1.247670 1.150129 -0.757743 6 1 0 -2.120229 1.099488 -1.399909 7 1 0 -1.323011 2.012830 -0.115629 8 1 0 -0.365923 1.210084 -1.374410 9 6 0 2.409892 -0.264010 -0.373505 10 1 0 2.360380 0.258611 -1.321340 11 1 0 3.456470 -0.425003 -0.127495 12 1 0 1.920628 -1.216381 -0.503403 13 8 0 -1.504963 -0.214362 1.232474 14 1 0 1.769696 0.042605 1.703865 15 1 0 -0.778505 -1.964639 -0.142685 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5096741 1.8130846 1.7855574 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 247.9967084159 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.40D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002218 -0.001203 0.003389 Ang= -0.48 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4321090. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.202801291 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000874364 0.001519267 -0.000138424 2 8 0.000468947 0.000335845 -0.000967529 3 7 0.023182403 0.046057661 -0.076933987 4 1 0.001009009 -0.000301644 -0.000292228 5 6 0.000334382 -0.000459400 -0.001390647 6 1 0.000315115 0.000165535 0.000134664 7 1 -0.000154345 -0.000194549 0.000110897 8 1 0.000130739 -0.000013765 -0.000322709 9 6 0.000445724 -0.001485476 0.000787875 10 1 0.000112057 0.000233647 0.000066682 11 1 0.000088241 0.000208268 -0.000041150 12 1 -0.000216887 0.000230185 -0.000214473 13 8 0.000413694 -0.000768760 0.001341518 14 1 -0.025225264 -0.045490862 0.077815725 15 1 -0.000029451 -0.000035953 0.000043786 ------------------------------------------------------------------- Cartesian Forces: Max 0.077815725 RMS 0.019637042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091035701 RMS 0.011430332 Search for a local minimum. Step number 15 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -1.68D-04 DEPred=-1.18D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-01 DXNew= 4.0252D+00 8.5293D-01 Trust test= 1.43D+00 RLast= 2.84D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00072 0.00315 0.00411 0.00589 0.00733 Eigenvalues --- 0.02915 0.04314 0.05702 0.06069 0.07397 Eigenvalues --- 0.07958 0.08239 0.09583 0.10935 0.12852 Eigenvalues --- 0.14510 0.15812 0.16934 0.17119 0.17951 Eigenvalues --- 0.19445 0.21029 0.21982 0.28669 0.32041 Eigenvalues --- 0.35441 0.35598 0.35796 0.36061 0.36257 Eigenvalues --- 0.36498 0.38390 0.44863 0.47054 0.50728 Eigenvalues --- 0.54970 1.07338 1.337501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-3.15581627D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.15952 -1.15952 Iteration 1 RMS(Cart)= 0.09256243 RMS(Int)= 0.00631150 Iteration 2 RMS(Cart)= 0.00661390 RMS(Int)= 0.00022722 Iteration 3 RMS(Cart)= 0.00003204 RMS(Int)= 0.00022566 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022566 Iteration 1 RMS(Cart)= 0.00002187 RMS(Int)= 0.00000328 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58069 -0.00023 -0.00177 0.00385 0.00208 2.58277 R2 5.58317 0.00138 0.07556 0.02322 0.09880 5.68197 R3 2.82638 -0.00039 -0.00228 0.00009 -0.00219 2.82419 R4 2.27160 -0.00325 -0.00153 0.00160 -0.00009 2.27151 R5 1.83000 -0.00006 0.00005 -0.00011 -0.00006 1.82994 R6 1.90435 0.00040 0.00038 0.00135 0.00173 1.90609 R7 2.80075 0.00051 0.00046 0.00264 0.00310 2.80386 R8 2.23574 -0.09104 0.00000 0.00000 0.00000 2.23574 R9 2.04955 -0.00013 0.00019 -0.00058 -0.00039 2.04916 R10 2.03726 0.00009 -0.00133 -0.00015 -0.00148 2.03579 R11 2.03648 -0.00008 0.00107 0.00071 0.00178 2.03826 R12 2.04752 -0.00011 0.00072 -0.00054 0.00017 2.04769 R13 2.05430 0.00007 0.00024 -0.00013 0.00011 2.05441 R14 2.03816 0.00020 0.00016 0.00031 0.00047 2.03862 R15 6.27083 -0.00201 0.04466 -0.01164 0.03299 6.30382 A1 1.55564 -0.00076 0.00959 0.00177 0.01141 1.56704 A2 1.92754 0.00092 -0.00626 -0.00020 -0.00654 1.92101 A3 2.12118 -0.00020 0.00006 0.00067 0.00075 2.12193 A4 1.54457 0.00187 0.00579 -0.00116 0.00498 1.54955 A5 1.67113 -0.00192 -0.00767 0.00035 -0.00768 1.66344 A6 2.23164 -0.00064 0.00568 -0.00054 0.00515 2.23679 A7 1.93370 0.00003 0.00367 -0.00144 0.00223 1.93593 A8 2.12167 0.00081 0.03409 0.02550 0.05966 2.18132 A9 1.82867 0.00003 -0.00763 -0.00123 -0.00930 1.81937 A10 1.96258 -0.00072 -0.00360 -0.00409 -0.00853 1.95405 A11 1.90420 -0.00022 -0.00293 0.00053 -0.00242 1.90178 A12 1.90784 0.00045 0.00184 0.00234 0.00417 1.91202 A13 1.90966 -0.00029 -0.00195 -0.00410 -0.00607 1.90359 A14 1.91113 0.00002 0.00435 0.00418 0.00852 1.91964 A15 1.89869 0.00015 -0.00289 -0.00106 -0.00399 1.89470 A16 1.93209 -0.00011 0.00151 -0.00188 -0.00036 1.93173 A17 1.88832 0.00044 -0.00022 0.00003 -0.00020 1.88812 A18 2.00070 0.00012 0.00119 -0.00133 -0.00014 2.00056 A19 1.89552 -0.00061 0.00263 -0.00310 -0.00047 1.89505 A20 1.88956 -0.00003 -0.00187 0.00222 0.00034 1.88991 A21 1.87531 0.00002 -0.00153 0.00106 -0.00047 1.87484 A22 1.91050 0.00006 -0.00040 0.00130 0.00089 1.91140 A23 1.43532 -0.01232 0.00206 -0.00149 -0.00048 1.43485 D1 1.64248 -0.00146 -0.00707 0.02143 0.01416 1.65664 D2 -3.10356 0.00022 0.00294 0.02086 0.02382 -3.07974 D3 -0.03676 0.00128 -0.00396 0.01990 0.01611 -0.02064 D4 2.51259 0.00049 0.04777 0.02829 0.07641 2.58899 D5 0.26605 0.00082 0.03262 0.01421 0.04658 0.31263 D6 0.58445 -0.00040 0.05458 0.02852 0.08337 0.66782 D7 -1.66209 -0.00007 0.03943 0.01444 0.05354 -1.60855 D8 -1.64804 0.00012 0.04857 0.02917 0.07802 -1.57002 D9 2.38861 0.00046 0.03342 0.01509 0.04819 2.43680 D10 1.29164 0.00019 -0.10679 -0.09656 -0.20334 1.08830 D11 -2.90214 0.00035 -0.10216 -0.08976 -0.19191 -3.09405 D12 -0.78373 0.00031 -0.10037 -0.09318 -0.19355 -0.97728 D13 2.83647 0.00004 -0.09411 -0.09510 -0.18913 2.64734 D14 -1.35731 0.00020 -0.08948 -0.08830 -0.17770 -1.53501 D15 0.76110 0.00016 -0.08769 -0.09171 -0.17935 0.58176 D16 -1.76920 -0.00097 -0.09902 -0.09560 -0.19469 -1.96389 D17 0.32020 -0.00081 -0.09439 -0.08879 -0.18326 0.13694 D18 2.43862 -0.00085 -0.09260 -0.09221 -0.18491 2.25371 D19 1.47957 0.00101 -0.01068 -0.00327 -0.01387 1.46570 D20 -0.13514 0.00312 -0.01726 -0.00566 -0.02267 -0.15781 D21 -1.75082 0.00233 -0.01943 -0.00438 -0.02367 -1.77449 D22 1.36663 0.00015 0.03404 0.03100 0.06481 1.43144 D23 -2.80639 0.00051 0.03226 0.03298 0.06501 -2.74138 D24 -0.66382 0.00020 0.03456 0.03139 0.06572 -0.59810 D25 -0.97213 -0.00040 -0.00199 0.00134 -0.00043 -0.97255 D26 1.13803 -0.00004 -0.00377 0.00333 -0.00022 1.13781 D27 -3.00258 -0.00035 -0.00147 0.00173 0.00049 -3.00209 Item Value Threshold Converged? Maximum Force 0.001625 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.325963 0.001800 NO RMS Displacement 0.092576 0.001200 NO Predicted change in Energy=-2.003880D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372014 0.581004 -0.237505 2 8 0 -0.730954 1.388196 0.659977 3 7 0 1.237745 -0.773424 -0.866272 4 1 0 1.337263 -1.740341 -1.135639 5 6 0 -1.825140 -0.674585 0.434575 6 1 0 -2.537499 -0.420925 1.211786 7 1 0 -2.286523 -1.324922 -0.289817 8 1 0 -0.975115 -1.155993 0.891835 9 6 0 2.115766 -0.422836 0.277250 10 1 0 1.896076 -1.101693 1.092762 11 1 0 3.180451 -0.478497 0.064554 12 1 0 1.866227 0.572689 0.609598 13 8 0 -1.586093 0.938763 -1.364916 14 1 0 1.538491 -0.138075 -1.817908 15 1 0 -0.480676 2.229554 0.251068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.366744 0.000000 3 N 3.006771 3.298153 0.000000 4 H 3.679058 4.158064 1.008658 0.000000 5 C 1.494496 2.345871 3.329150 3.688115 0.000000 6 H 2.112501 2.615533 4.323777 4.718584 1.084369 7 H 2.114619 3.268472 3.613436 3.744304 1.077291 8 H 2.109526 2.566373 2.852026 3.130368 1.078603 9 C 3.665689 3.395604 1.483737 2.082821 3.952071 10 H 3.909155 3.645290 2.092600 2.384515 3.803035 11 H 4.683879 4.374718 2.174287 2.535755 5.023077 12 H 3.347217 2.722671 2.094088 2.945465 3.900322 13 O 1.202030 2.243534 3.339805 3.971924 2.428622 14 H 3.389069 3.690501 1.183101 1.753066 4.083569 15 H 1.936725 0.968364 3.635835 4.581258 3.205508 6 7 8 9 10 6 H 0.000000 7 H 1.770596 0.000000 8 H 1.756057 1.773311 0.000000 9 C 4.746180 4.529400 3.235548 0.000000 10 H 4.487114 4.410837 2.878724 1.083591 0.000000 11 H 5.832187 5.543448 4.290934 1.087149 1.759319 12 H 4.554415 4.653516 3.337847 1.078793 1.742956 13 O 3.064852 2.602059 3.139144 4.272519 4.725373 14 H 5.086526 4.286537 3.833677 2.191808 3.086815 15 H 3.489776 4.023423 3.480945 3.711787 4.177871 11 12 13 14 15 11 H 0.000000 12 H 1.768968 0.000000 13 O 5.174162 3.993900 0.000000 14 H 2.521028 2.550565 3.335837 0.000000 15 H 4.557650 2.895116 2.345100 3.736758 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.200145 -0.073545 0.086155 2 8 0 -0.836851 -1.152711 -0.669762 3 7 0 1.698495 0.493790 0.648900 4 1 0 2.090363 1.411705 0.794714 5 6 0 -1.243070 1.155859 -0.762515 6 1 0 -1.997203 1.027380 -1.531041 7 1 0 -1.483345 2.008704 -0.149751 8 1 0 -0.285090 1.287857 -1.240253 9 6 0 2.428398 -0.260960 -0.399465 10 1 0 2.430262 0.334065 -1.305065 11 1 0 3.458003 -0.503843 -0.148837 12 1 0 1.885131 -1.168747 -0.610600 13 8 0 -1.516495 -0.190983 1.239848 14 1 0 1.786845 -0.066277 1.687287 15 1 0 -0.858759 -1.965941 -0.144495 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4900512 1.7721455 1.7481378 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 246.9125008069 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.40D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.004046 -0.000357 0.005490 Ang= -0.78 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320882. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.203059353 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003647250 0.002955553 0.000444979 2 8 0.001424276 0.000109468 -0.001412601 3 7 0.024546735 0.049510064 -0.074133300 4 1 0.000162711 -0.000096739 -0.000011069 5 6 0.000159753 -0.000351395 -0.000351877 6 1 0.000487336 -0.000048707 -0.000445493 7 1 0.000122777 -0.000727471 -0.000251054 8 1 0.000287447 -0.000253865 -0.000836665 9 6 0.000372362 -0.001008940 0.001161399 10 1 0.000213281 0.000070005 0.000044216 11 1 -0.000023762 0.000159750 0.000071784 12 1 -0.000440498 0.000303043 -0.000490639 13 8 0.001488884 -0.001229383 0.001696719 14 1 -0.025672714 -0.049132930 0.074741492 15 1 0.000518663 -0.000258453 -0.000227890 ------------------------------------------------------------------- Cartesian Forces: Max 0.074741492 RMS 0.019577505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090396304 RMS 0.011367412 Search for a local minimum. Step number 16 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 DE= -2.58D-04 DEPred=-2.00D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 6.14D-01 DXNew= 4.0252D+00 1.8424D+00 Trust test= 1.29D+00 RLast= 6.14D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00049 0.00303 0.00438 0.00629 0.00756 Eigenvalues --- 0.02942 0.04088 0.05711 0.06207 0.07401 Eigenvalues --- 0.08006 0.08284 0.09634 0.11500 0.12777 Eigenvalues --- 0.14574 0.15846 0.16921 0.17103 0.17968 Eigenvalues --- 0.19609 0.21057 0.22036 0.28871 0.32145 Eigenvalues --- 0.35421 0.35575 0.35804 0.36046 0.36249 Eigenvalues --- 0.36502 0.38428 0.44548 0.45992 0.49777 Eigenvalues --- 0.54949 1.05995 1.326961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-3.50181114D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.27144 0.11362 -0.38506 Iteration 1 RMS(Cart)= 0.09003504 RMS(Int)= 0.00696417 Iteration 2 RMS(Cart)= 0.00720786 RMS(Int)= 0.00031646 Iteration 3 RMS(Cart)= 0.00003929 RMS(Int)= 0.00031449 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031449 Iteration 1 RMS(Cart)= 0.00002809 RMS(Int)= 0.00000420 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58277 -0.00025 -0.00002 -0.00155 -0.00157 2.58120 R2 5.68197 0.00157 0.05191 0.04989 0.10183 5.78380 R3 2.82419 -0.00001 -0.00135 -0.00146 -0.00281 2.82137 R4 2.27151 -0.00382 -0.00053 -0.00064 -0.00137 2.27014 R5 1.82994 0.00001 0.00000 -0.00005 -0.00005 1.82989 R6 1.90609 0.00011 0.00060 0.00138 0.00198 1.90806 R7 2.80386 0.00057 0.00099 0.00352 0.00451 2.80837 R8 2.23574 -0.09040 0.00000 0.00000 0.00000 2.23574 R9 2.04916 -0.00065 -0.00004 -0.00171 -0.00175 2.04741 R10 2.03579 0.00056 -0.00084 0.00007 -0.00077 2.03501 R11 2.03826 -0.00001 0.00084 0.00116 0.00200 2.04026 R12 2.04769 -0.00005 0.00028 -0.00012 0.00016 2.04785 R13 2.05441 -0.00005 0.00011 -0.00024 -0.00013 2.05428 R14 2.03862 0.00023 0.00018 0.00092 0.00109 2.03972 R15 6.30382 -0.00261 0.02379 0.01763 0.04138 6.34520 A1 1.56704 -0.00176 0.00628 -0.00415 0.00212 1.56916 A2 1.92101 0.00148 -0.00385 -0.00052 -0.00443 1.91657 A3 2.12193 -0.00047 0.00022 0.00114 0.00138 2.12330 A4 1.54955 0.00148 0.00327 -0.01394 -0.01022 1.53932 A5 1.66344 -0.00149 -0.00463 0.00437 -0.00067 1.66278 A6 2.23679 -0.00084 0.00328 0.00053 0.00380 2.24058 A7 1.93593 -0.00012 0.00182 0.00438 0.00620 1.94213 A8 2.18132 0.00051 0.02751 0.02855 0.05617 2.23750 A9 1.81937 -0.00099 -0.00506 -0.00097 -0.00672 1.81265 A10 1.95405 0.00021 -0.00351 -0.00520 -0.00995 1.94411 A11 1.90178 0.00001 -0.00163 0.00327 0.00162 1.90339 A12 1.91202 0.00043 0.00174 -0.00057 0.00115 1.91317 A13 1.90359 -0.00052 -0.00230 -0.00621 -0.00854 1.89505 A14 1.91964 0.00005 0.00375 0.00667 0.01040 1.93004 A15 1.89470 0.00041 -0.00204 0.00269 0.00062 1.89532 A16 1.93173 -0.00038 0.00040 -0.00580 -0.00542 1.92631 A17 1.88812 0.00047 -0.00013 0.00116 0.00103 1.88915 A18 2.00056 0.00028 0.00036 -0.00011 0.00025 2.00081 A19 1.89505 -0.00111 0.00075 -0.00187 -0.00112 1.89393 A20 1.88991 -0.00013 -0.00053 0.00047 -0.00006 1.88985 A21 1.87484 0.00029 -0.00064 0.00168 0.00104 1.87588 A22 1.91140 0.00023 0.00011 -0.00115 -0.00104 1.91036 A23 1.43485 -0.01243 0.00055 -0.00650 -0.00726 1.42759 D1 1.65664 -0.00161 0.00150 -0.02982 -0.02860 1.62804 D2 -3.07974 -0.00070 0.00744 -0.04617 -0.03865 -3.11839 D3 -0.02064 0.00126 0.00306 -0.03247 -0.02921 -0.04986 D4 2.58899 0.00071 0.03660 0.03545 0.07253 2.66153 D5 0.31263 0.00104 0.02348 0.01799 0.04106 0.35369 D6 0.66782 -0.00080 0.04075 0.03571 0.07690 0.74472 D7 -1.60855 -0.00046 0.02763 0.01825 0.04543 -1.56311 D8 -1.57002 -0.00004 0.03731 0.03639 0.07411 -1.49591 D9 2.43680 0.00030 0.02418 0.01893 0.04264 2.47944 D10 1.08830 0.00103 -0.09066 -0.10703 -0.19769 0.89061 D11 -3.09405 0.00136 -0.08602 -0.09722 -0.18323 3.00590 D12 -0.97728 0.00083 -0.08587 -0.10859 -0.19446 -1.17174 D13 2.64734 -0.00034 -0.08259 -0.11653 -0.19901 2.44832 D14 -1.53501 -0.00001 -0.07795 -0.10672 -0.18456 -1.71957 D15 0.58176 -0.00054 -0.07780 -0.11809 -0.19578 0.38597 D16 -1.96389 -0.00113 -0.08573 -0.12191 -0.20775 -2.17164 D17 0.13694 -0.00080 -0.08109 -0.11210 -0.19330 -0.05635 D18 2.25371 -0.00133 -0.08094 -0.12347 -0.20452 2.04919 D19 1.46570 0.00027 -0.00731 -0.00994 -0.01716 1.44853 D20 -0.15781 0.00333 -0.01189 -0.00790 -0.01942 -0.17723 D21 -1.77449 0.00274 -0.01288 0.00639 -0.00628 -1.78077 D22 1.43144 -0.00010 0.02889 0.02210 0.05064 1.48208 D23 -2.74138 0.00026 0.02836 0.02348 0.05148 -2.68990 D24 -0.59810 -0.00010 0.02932 0.02049 0.04945 -0.54865 D25 -0.97255 -0.00008 -0.00078 -0.01148 -0.01190 -0.98445 D26 1.13781 0.00027 -0.00131 -0.01009 -0.01105 1.12676 D27 -3.00209 -0.00008 -0.00036 -0.01308 -0.01308 -3.01518 Item Value Threshold Converged? Maximum Force 0.002264 0.000450 NO RMS Force 0.000870 0.000300 NO Maximum Displacement 0.305194 0.001800 NO RMS Displacement 0.090244 0.001200 NO Predicted change in Energy=-2.016925D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403364 0.583792 -0.261754 2 8 0 -0.773556 1.417639 0.617882 3 7 0 1.265911 -0.786228 -0.866430 4 1 0 1.425514 -1.735092 -1.172515 5 6 0 -1.830388 -0.662893 0.440026 6 1 0 -2.380167 -0.394814 1.334297 7 1 0 -2.443094 -1.256126 -0.217501 8 1 0 -0.948264 -1.213572 0.730333 9 6 0 2.114714 -0.444460 0.304594 10 1 0 1.914924 -1.164015 1.089882 11 1 0 3.183371 -0.445139 0.105313 12 1 0 1.818004 0.526387 0.671285 13 8 0 -1.618854 0.911589 -1.397204 14 1 0 1.558744 -0.101479 -1.785721 15 1 0 -0.505490 2.243325 0.188860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.365913 0.000000 3 N 3.060656 3.349573 0.000000 4 H 3.769517 4.240418 1.009704 0.000000 5 C 1.493007 2.340330 3.362902 3.788244 0.000000 6 H 2.111680 2.525754 4.276715 4.750122 1.083441 7 H 2.113834 3.261018 3.794553 4.013426 1.076882 8 H 2.102825 2.639402 2.763123 3.086687 1.079661 9 C 3.708763 3.450749 1.486126 2.079081 3.953465 10 H 3.986576 3.757080 2.095495 2.384133 3.834163 11 H 4.715037 4.403401 2.176529 2.527228 5.029635 12 H 3.354261 2.741052 2.095789 2.944135 3.844299 13 O 1.201305 2.243031 3.389126 4.040245 2.428818 14 H 3.400905 3.677588 1.183101 1.749989 4.093330 15 H 1.939917 0.968337 3.664654 4.627085 3.203833 6 7 8 9 10 6 H 0.000000 7 H 1.775921 0.000000 8 H 1.756555 1.770513 0.000000 9 C 4.611585 4.658863 3.186632 0.000000 10 H 4.370266 4.550831 2.886101 1.083676 0.000000 11 H 5.697885 5.693770 4.248711 1.087079 1.759294 12 H 4.348889 4.703642 3.268514 1.079371 1.744155 13 O 3.122080 2.601934 3.080977 4.321402 4.793884 14 H 5.033446 4.450532 3.721877 2.190012 3.086250 15 H 3.433106 4.020646 3.526951 3.755403 4.275537 11 12 13 14 15 11 H 0.000000 12 H 1.768732 0.000000 13 O 5.211490 4.029767 0.000000 14 H 2.516649 2.549178 3.357735 0.000000 15 H 4.565360 2.929033 2.351319 3.695692 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.222560 -0.066208 0.082944 2 8 0 -0.876552 -1.129720 -0.701235 3 7 0 1.734505 0.447036 0.682913 4 1 0 2.181251 1.321387 0.918352 5 6 0 -1.225459 1.184240 -0.732802 6 1 0 -1.820096 1.023742 -1.624145 7 1 0 -1.628253 1.995219 -0.149926 8 1 0 -0.210994 1.403074 -1.030527 9 6 0 2.447288 -0.245525 -0.422017 10 1 0 2.494832 0.427937 -1.269685 11 1 0 3.458938 -0.561841 -0.180670 12 1 0 1.864296 -1.103099 -0.721568 13 8 0 -1.545128 -0.208216 1.231386 14 1 0 1.784489 -0.210786 1.665002 15 1 0 -0.888167 -1.956443 -0.197181 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4877015 1.7365924 1.7132205 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 246.0569445023 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.39D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999810 -0.018696 0.002182 0.005007 Ang= -2.23 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320791. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.203326629 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004883759 0.003242867 0.001532477 2 8 0.003732973 0.000465852 -0.001061183 3 7 0.025646870 0.052425832 -0.070840301 4 1 -0.000708622 0.000276381 -0.000077999 5 6 -0.000202185 -0.000539058 0.000870111 6 1 0.000202848 -0.000479104 -0.000981132 7 1 -0.000158803 -0.001157212 -0.000454850 8 1 0.000364287 -0.000218017 -0.001288946 9 6 -0.000009672 -0.000199272 0.001259676 10 1 0.000117474 0.000060019 -0.000134409 11 1 -0.000068479 0.000077342 -0.000054913 12 1 -0.000593804 0.000103105 -0.000614275 13 8 0.001964771 -0.001105590 0.000377845 14 1 -0.025241440 -0.052708788 0.071871570 15 1 -0.000162460 -0.000244356 -0.000403670 ------------------------------------------------------------------- Cartesian Forces: Max 0.071871570 RMS 0.019477424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089956650 RMS 0.011330447 Search for a local minimum. Step number 17 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -2.67D-04 DEPred=-2.02D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 6.28D-01 DXNew= 4.0252D+00 1.8853D+00 Trust test= 1.33D+00 RLast= 6.28D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00029 0.00297 0.00456 0.00649 0.00946 Eigenvalues --- 0.02929 0.03781 0.05710 0.06228 0.07410 Eigenvalues --- 0.07473 0.08002 0.09314 0.12177 0.12860 Eigenvalues --- 0.15072 0.15914 0.16915 0.17254 0.18226 Eigenvalues --- 0.19645 0.21398 0.21929 0.28695 0.32927 Eigenvalues --- 0.35314 0.35493 0.35794 0.36001 0.36194 Eigenvalues --- 0.36501 0.38541 0.40489 0.45313 0.49531 Eigenvalues --- 0.54920 1.03953 1.330241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.35660195D-04 EMin= 2.88657537D-04 Quartic linear search produced a step of 0.69930. Iteration 1 RMS(Cart)= 0.09150476 RMS(Int)= 0.01189424 Iteration 2 RMS(Cart)= 0.01371852 RMS(Int)= 0.00047875 Iteration 3 RMS(Cart)= 0.00020923 RMS(Int)= 0.00043074 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00043074 Iteration 1 RMS(Cart)= 0.00002384 RMS(Int)= 0.00000358 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58120 0.00084 -0.00110 0.00191 0.00081 2.58201 R2 5.78380 0.00166 0.07121 0.01490 0.08612 5.86992 R3 2.82137 0.00107 -0.00197 0.00204 0.00008 2.82145 R4 2.27014 -0.00252 -0.00096 0.00198 0.00086 2.27099 R5 1.82989 -0.00007 -0.00003 -0.00019 -0.00023 1.82966 R6 1.90806 -0.00035 0.00138 -0.00008 0.00130 1.90937 R7 2.80837 0.00005 0.00316 0.00151 0.00467 2.81304 R8 2.23574 -0.08996 0.00000 0.00000 0.00000 2.23574 R9 2.04741 -0.00103 -0.00123 -0.00309 -0.00432 2.04309 R10 2.03501 0.00101 -0.00054 0.00128 0.00074 2.03575 R11 2.04026 0.00006 0.00140 0.00163 0.00303 2.04330 R12 2.04785 -0.00016 0.00011 -0.00120 -0.00109 2.04676 R13 2.05428 -0.00006 -0.00009 -0.00019 -0.00029 2.05399 R14 2.03972 0.00005 0.00076 0.00013 0.00090 2.04061 R15 6.34520 -0.00285 0.02894 -0.01965 0.00926 6.35446 A1 1.56916 -0.00257 0.00148 -0.01515 -0.01360 1.55556 A2 1.91657 0.00224 -0.00310 0.01036 0.00695 1.92352 A3 2.12330 -0.00073 0.00096 -0.00319 -0.00231 2.12099 A4 1.53932 0.00183 -0.00715 -0.01809 -0.02484 1.51448 A5 1.66278 -0.00144 -0.00047 0.00912 0.00824 1.67102 A6 2.24058 -0.00133 0.00266 -0.00538 -0.00284 2.23775 A7 1.94213 -0.00090 0.00434 -0.00307 0.00127 1.94340 A8 2.23750 0.00020 0.03928 0.02242 0.06168 2.29918 A9 1.81265 -0.00193 -0.00470 0.00033 -0.00564 1.80701 A10 1.94411 0.00129 -0.00696 0.00343 -0.00550 1.93861 A11 1.90339 0.00060 0.00113 0.00980 0.01091 1.91430 A12 1.91317 0.00062 0.00081 -0.00065 0.00003 1.91320 A13 1.89505 -0.00110 -0.00597 -0.01124 -0.01727 1.87778 A14 1.93004 -0.00032 0.00727 0.00277 0.00995 1.93999 A15 1.89532 0.00062 0.00043 0.00735 0.00784 1.90316 A16 1.92631 -0.00043 -0.00379 -0.00803 -0.01199 1.91431 A17 1.88915 0.00026 0.00072 0.00086 0.00158 1.89073 A18 2.00081 0.00016 0.00018 -0.00187 -0.00171 1.99910 A19 1.89393 -0.00129 -0.00078 -0.00364 -0.00443 1.88950 A20 1.88985 0.00002 -0.00004 0.00291 0.00287 1.89271 A21 1.87588 0.00042 0.00073 0.00140 0.00213 1.87801 A22 1.91036 0.00046 -0.00073 0.00059 -0.00015 1.91021 A23 1.42759 -0.01227 -0.00508 -0.00947 -0.01563 1.41196 D1 1.62804 -0.00147 -0.02000 0.03935 0.01913 1.64717 D2 -3.11839 -0.00049 -0.02703 0.01452 -0.01247 -3.13086 D3 -0.04986 0.00187 -0.02043 0.03822 0.01797 -0.03188 D4 2.66153 0.00110 0.05072 0.03415 0.08565 2.74718 D5 0.35369 0.00126 0.02872 0.00458 0.03274 0.38643 D6 0.74472 -0.00120 0.05378 0.02303 0.07739 0.82212 D7 -1.56311 -0.00105 0.03177 -0.00654 0.02449 -1.53863 D8 -1.49591 0.00001 0.05182 0.02981 0.08227 -1.41365 D9 2.47944 0.00017 0.02982 0.00024 0.02936 2.50880 D10 0.89061 0.00155 -0.13824 -0.06468 -0.20292 0.68769 D11 3.00590 0.00192 -0.12814 -0.05554 -0.18365 2.82225 D12 -1.17174 0.00109 -0.13598 -0.07262 -0.20850 -1.38024 D13 2.44832 -0.00061 -0.13917 -0.08769 -0.22686 2.22147 D14 -1.71957 -0.00024 -0.12906 -0.07855 -0.20759 -1.92716 D15 0.38597 -0.00107 -0.13691 -0.09563 -0.23243 0.15354 D16 -2.17164 -0.00106 -0.14528 -0.09061 -0.23602 -2.40766 D17 -0.05635 -0.00069 -0.13517 -0.08147 -0.21675 -0.27311 D18 2.04919 -0.00152 -0.14302 -0.09855 -0.24160 1.80759 D19 1.44853 0.00005 -0.01200 -0.01622 -0.02808 1.42046 D20 -0.17723 0.00408 -0.01358 -0.00359 -0.01684 -0.19407 D21 -1.78077 0.00304 -0.00439 0.01297 0.00873 -1.77204 D22 1.48208 -0.00027 0.03541 0.01556 0.05041 1.53249 D23 -2.68990 0.00006 0.03600 0.01868 0.05412 -2.63578 D24 -0.54865 -0.00022 0.03458 0.01539 0.04941 -0.49923 D25 -0.98445 0.00012 -0.00832 -0.01897 -0.02673 -1.01118 D26 1.12676 0.00045 -0.00773 -0.01585 -0.02303 1.10373 D27 -3.01518 0.00017 -0.00915 -0.01915 -0.02773 -3.04290 Item Value Threshold Converged? Maximum Force 0.002553 0.000450 NO RMS Force 0.001073 0.000300 NO Maximum Displacement 0.407018 0.001800 NO RMS Displacement 0.098984 0.001200 NO Predicted change in Energy=-3.819980D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431589 0.592429 -0.280924 2 8 0 -0.789041 1.445398 0.571402 3 7 0 1.282546 -0.806450 -0.851236 4 1 0 1.503907 -1.731705 -1.191528 5 6 0 -1.827038 -0.654702 0.438435 6 1 0 -2.171877 -0.407664 1.432899 7 1 0 -2.590686 -1.168485 -0.121375 8 1 0 -0.948472 -1.280326 0.514949 9 6 0 2.108849 -0.461618 0.337980 10 1 0 1.932570 -1.207614 1.103170 11 1 0 3.177532 -0.411740 0.146043 12 1 0 1.768025 0.487946 0.722994 13 8 0 -1.653617 0.894172 -1.422799 14 1 0 1.550257 -0.075600 -1.742257 15 1 0 -0.533361 2.264873 0.123595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.366340 0.000000 3 N 3.106227 3.374343 0.000000 4 H 3.853302 4.296454 1.010394 0.000000 5 C 1.493047 2.346388 3.369836 3.861594 0.000000 6 H 2.117876 2.467438 4.160450 4.706600 1.081157 7 H 2.114184 3.249346 3.957991 4.269442 1.077273 8 H 2.091417 2.730966 2.658658 3.021584 1.081267 9 C 3.745499 3.476918 1.488597 2.078093 3.941900 10 H 4.058748 3.837762 2.098373 2.392501 3.857750 11 H 4.736523 4.400408 2.177460 2.516431 5.018988 12 H 3.355041 2.734644 2.095078 2.943128 3.783000 13 O 1.201759 2.242361 3.440909 4.113231 2.427607 14 H 3.387206 3.624744 1.183101 1.745891 4.061637 15 H 1.941010 0.968216 3.698761 4.674681 3.208838 6 7 8 9 10 6 H 0.000000 7 H 1.780454 0.000000 8 H 1.760934 1.764733 0.000000 9 C 4.418865 4.774547 3.169987 0.000000 10 H 4.194654 4.686244 2.941376 1.083098 0.000000 11 H 5.502017 5.823788 4.232546 1.086927 1.760523 12 H 4.102305 4.738679 3.247988 1.079847 1.745432 13 O 3.180941 2.612730 2.996755 4.369744 4.864027 14 H 4.903689 4.579199 3.576310 2.188245 3.086110 15 H 3.397273 4.010055 3.590809 3.802760 4.370189 11 12 13 14 15 11 H 0.000000 12 H 1.768903 0.000000 13 O 5.244680 4.059197 0.000000 14 H 2.515291 2.538202 3.362636 0.000000 15 H 4.575531 2.968691 2.350559 3.647010 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.246840 -0.061968 0.069568 2 8 0 -0.889651 -1.110969 -0.729743 3 7 0 1.755449 0.408833 0.712421 4 1 0 2.254128 1.226409 1.034578 5 6 0 -1.195012 1.215297 -0.701859 6 1 0 -1.570933 1.051950 -1.702310 7 1 0 -1.767697 1.970561 -0.189877 8 1 0 -0.159277 1.520350 -0.759591 9 6 0 2.461201 -0.232810 -0.430438 10 1 0 2.559353 0.497972 -1.223802 11 1 0 3.449776 -0.616809 -0.192370 12 1 0 1.843039 -1.036678 -0.801572 13 8 0 -1.589171 -0.228636 1.209416 14 1 0 1.744844 -0.331935 1.634852 15 1 0 -0.926890 -1.949926 -0.247865 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4963898 1.7118481 1.6896746 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 245.4710213084 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.39D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999814 -0.017996 0.005362 0.004404 Ang= -2.21 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320689. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.203862271 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003644555 0.003395120 0.000923063 2 8 0.002924293 -0.000187752 -0.000682021 3 7 0.025217212 0.055270972 -0.068405873 4 1 -0.001229949 0.000175769 0.000182526 5 6 0.000984387 -0.000775643 0.000749936 6 1 -0.000279134 -0.000422383 -0.000897996 7 1 -0.000709416 -0.000894780 -0.000401065 8 1 0.000208685 0.000065740 -0.000956264 9 6 -0.000820378 0.000939136 0.000621044 10 1 0.000098322 -0.000222141 -0.000097502 11 1 -0.000035415 -0.000070240 0.000037754 12 1 -0.000567200 -0.000202606 -0.000556352 13 8 0.001388202 -0.000826841 0.000749560 14 1 -0.023475796 -0.055957297 0.069404181 15 1 -0.000059258 -0.000287054 -0.000670991 ------------------------------------------------------------------- Cartesian Forces: Max 0.069404181 RMS 0.019389422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089540853 RMS 0.011283471 Search for a local minimum. Step number 18 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -5.36D-04 DEPred=-3.82D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 6.90D-01 DXNew= 4.0252D+00 2.0696D+00 Trust test= 1.40D+00 RLast= 6.90D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00033 0.00290 0.00488 0.00645 0.00961 Eigenvalues --- 0.02659 0.02942 0.05379 0.05666 0.06617 Eigenvalues --- 0.07460 0.08007 0.09207 0.11689 0.13009 Eigenvalues --- 0.14920 0.15841 0.16870 0.17016 0.17974 Eigenvalues --- 0.19511 0.21210 0.22006 0.27314 0.31257 Eigenvalues --- 0.33453 0.35523 0.35754 0.35836 0.36117 Eigenvalues --- 0.36455 0.36731 0.38624 0.45930 0.49580 Eigenvalues --- 0.54912 1.03111 1.314961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.49109308D-04 EMin= 3.31418661D-04 Quartic linear search produced a step of 0.92068. Iteration 1 RMS(Cart)= 0.09535434 RMS(Int)= 0.00994215 Iteration 2 RMS(Cart)= 0.01096453 RMS(Int)= 0.00074868 Iteration 3 RMS(Cart)= 0.00014219 RMS(Int)= 0.00073524 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00073524 Iteration 1 RMS(Cart)= 0.00001804 RMS(Int)= 0.00000274 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58201 0.00021 0.00074 -0.00105 -0.00031 2.58170 R2 5.86992 0.00198 0.07929 -0.05926 0.02002 5.88994 R3 2.82145 0.00091 0.00007 0.00410 0.00417 2.82562 R4 2.27099 -0.00261 0.00079 0.00205 0.00271 2.27371 R5 1.82966 0.00005 -0.00021 0.00022 0.00001 1.82967 R6 1.90937 -0.00049 0.00120 -0.00058 0.00062 1.90998 R7 2.81304 -0.00063 0.00430 -0.00056 0.00374 2.81678 R8 2.23574 -0.08954 0.00000 0.00000 0.00000 2.23574 R9 2.04309 -0.00083 -0.00397 -0.00348 -0.00745 2.03564 R10 2.03575 0.00114 0.00068 0.00394 0.00462 2.04037 R11 2.04330 0.00006 0.00279 0.00084 0.00364 2.04693 R12 2.04676 0.00007 -0.00100 -0.00061 -0.00161 2.04515 R13 2.05399 -0.00004 -0.00026 -0.00011 -0.00037 2.05362 R14 2.04061 -0.00020 0.00083 -0.00119 -0.00036 2.04025 R15 6.35446 -0.00306 0.00853 -0.07544 -0.06692 6.28754 A1 1.55556 -0.00259 -0.01252 -0.02759 -0.03907 1.51649 A2 1.92352 0.00181 0.00640 0.01352 0.01775 1.94127 A3 2.12099 -0.00047 -0.00212 -0.00089 -0.00318 2.11781 A4 1.51448 0.00194 -0.02287 -0.03714 -0.05928 1.45521 A5 1.67102 -0.00123 0.00759 0.02833 0.03494 1.70596 A6 2.23775 -0.00125 -0.00261 -0.01113 -0.01385 2.22389 A7 1.94340 -0.00127 0.00117 -0.00403 -0.00286 1.94054 A8 2.29918 0.00018 0.05679 -0.00593 0.05046 2.34964 A9 1.80701 -0.00284 -0.00519 0.00468 -0.00258 1.80443 A10 1.93861 0.00205 -0.00506 0.00951 0.00152 1.94013 A11 1.91430 0.00061 0.01004 0.01277 0.02280 1.93711 A12 1.91320 0.00048 0.00003 -0.00188 -0.00220 1.91101 A13 1.87778 -0.00106 -0.01590 -0.01218 -0.02821 1.84957 A14 1.93999 -0.00047 0.00916 -0.00487 0.00408 1.94407 A15 1.90316 0.00054 0.00722 0.01129 0.01874 1.92190 A16 1.91431 -0.00012 -0.01104 -0.00529 -0.01686 1.89745 A17 1.89073 -0.00003 0.00145 0.00062 0.00208 1.89281 A18 1.99910 0.00027 -0.00157 0.00037 -0.00122 1.99788 A19 1.88950 -0.00112 -0.00407 -0.00376 -0.00785 1.88166 A20 1.89271 -0.00004 0.00264 0.00166 0.00430 1.89701 A21 1.87801 0.00043 0.00196 0.00134 0.00331 1.88131 A22 1.91021 0.00050 -0.00014 -0.00014 -0.00031 1.90990 A23 1.41196 -0.01238 -0.01439 -0.01899 -0.03420 1.37776 D1 1.64717 -0.00150 0.01761 0.01053 0.02818 1.67535 D2 -3.13086 -0.00046 -0.01148 -0.03981 -0.05171 3.10061 D3 -0.03188 0.00156 0.01655 -0.00572 0.01121 -0.02068 D4 2.74718 0.00072 0.07886 -0.01224 0.06846 2.81563 D5 0.38643 0.00103 0.03015 -0.02932 0.00083 0.38727 D6 0.82212 -0.00120 0.07125 -0.02898 0.04227 0.86438 D7 -1.53863 -0.00088 0.02254 -0.04606 -0.02535 -1.56398 D8 -1.41365 -0.00009 0.07574 -0.01489 0.06176 -1.35188 D9 2.50880 0.00022 0.02703 -0.03197 -0.00586 2.50294 D10 0.68769 0.00153 -0.18682 0.04262 -0.14402 0.54368 D11 2.82225 0.00166 -0.16908 0.04361 -0.12527 2.69698 D12 -1.38024 0.00116 -0.19196 0.02906 -0.16238 -1.54262 D13 2.22147 -0.00064 -0.20886 -0.00154 -0.21090 2.01057 D14 -1.92716 -0.00052 -0.19112 -0.00055 -0.19215 -2.11931 D15 0.15354 -0.00101 -0.21400 -0.01510 -0.22926 -0.07572 D16 -2.40766 -0.00070 -0.21730 0.00525 -0.21209 -2.61975 D17 -0.27311 -0.00057 -0.19956 0.00624 -0.19334 -0.46645 D18 1.80759 -0.00107 -0.22244 -0.00831 -0.23045 1.57714 D19 1.42046 0.00039 -0.02585 -0.00471 -0.03005 1.39040 D20 -0.19407 0.00426 -0.01550 0.01044 -0.00501 -0.19908 D21 -1.77204 0.00289 0.00804 0.03673 0.04468 -1.72736 D22 1.53249 -0.00029 0.04641 -0.00636 0.03926 1.57175 D23 -2.63578 -0.00018 0.04982 -0.00352 0.04550 -2.59028 D24 -0.49923 -0.00020 0.04550 -0.00627 0.03845 -0.46078 D25 -1.01118 0.00035 -0.02461 -0.01200 -0.03583 -1.04700 D26 1.10373 0.00046 -0.02120 -0.00917 -0.02958 1.07415 D27 -3.04290 0.00045 -0.02553 -0.01191 -0.03664 -3.07954 Item Value Threshold Converged? Maximum Force 0.002845 0.000450 NO RMS Force 0.001107 0.000300 NO Maximum Displacement 0.484495 0.001800 NO RMS Displacement 0.100560 0.001200 NO Predicted change in Energy=-6.741132D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.449506 0.613799 -0.286483 2 8 0 -0.756173 1.459301 0.532573 3 7 0 1.262306 -0.831448 -0.807949 4 1 0 1.525663 -1.740138 -1.163592 5 6 0 -1.794638 -0.659594 0.417182 6 1 0 -1.939759 -0.490897 1.471161 7 1 0 -2.672252 -1.095391 -0.036322 8 1 0 -0.954691 -1.324901 0.258565 9 6 0 2.085790 -0.458070 0.377074 10 1 0 1.930963 -1.200289 1.149338 11 1 0 3.151264 -0.379530 0.178133 12 1 0 1.719356 0.486787 0.749404 13 8 0 -1.697282 0.909720 -1.426093 14 1 0 1.468199 -0.078580 -1.697064 15 1 0 -0.501235 2.268145 0.065421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.366176 0.000000 3 N 3.116824 3.334485 0.000000 4 H 3.893836 4.280205 1.010720 0.000000 5 C 1.495256 2.362508 3.297786 3.832860 0.000000 6 H 2.133076 2.466799 3.945065 4.528982 1.077214 7 H 2.116369 3.243679 4.018187 4.394192 1.079718 8 H 2.073758 2.804687 2.509188 2.889136 1.083191 9 C 3.753335 3.431799 1.490576 2.081128 3.885865 10 H 4.096348 3.830733 2.100980 2.409430 3.835167 11 H 4.729657 4.333012 2.178244 2.508797 4.959590 12 H 3.336296 2.668527 2.090929 2.942152 3.711161 13 O 1.203193 2.241450 3.488972 4.180672 2.422785 14 H 3.313929 3.504880 1.183101 1.746043 3.931122 15 H 1.939050 0.968221 3.671558 4.656729 3.219982 6 7 8 9 10 6 H 0.000000 7 H 1.781703 0.000000 8 H 1.770963 1.757740 0.000000 9 C 4.171709 4.818303 3.163853 0.000000 10 H 3.948329 4.754617 3.022583 1.082245 0.000000 11 H 5.253841 5.871268 4.214151 1.086729 1.762391 12 H 3.855635 4.733590 3.267057 1.079656 1.746697 13 O 3.227166 2.627261 2.895348 4.408389 4.924342 14 H 4.671384 4.575511 3.353833 2.197152 3.094251 15 H 3.414347 4.004628 3.626694 3.771217 4.372700 11 12 13 14 15 11 H 0.000000 12 H 1.768394 0.000000 13 O 5.267267 4.072477 0.000000 14 H 2.537645 2.523474 3.327225 0.000000 15 H 4.512609 2.927814 2.345307 3.534423 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267682 -0.061379 0.040000 2 8 0 -0.848644 -1.146142 -0.677031 3 7 0 1.734732 0.445179 0.705955 4 1 0 2.264469 1.240242 1.035819 5 6 0 -1.125603 1.198876 -0.752062 6 1 0 -1.255593 1.009819 -1.804559 7 1 0 -1.832916 1.931548 -0.393326 8 1 0 -0.122855 1.560461 -0.559565 9 6 0 2.455548 -0.265063 -0.388484 10 1 0 2.603543 0.427443 -1.206889 11 1 0 3.419903 -0.674961 -0.100416 12 1 0 1.817761 -1.061480 -0.741480 13 8 0 -1.667452 -0.174048 1.169232 14 1 0 1.624262 -0.265510 1.645340 15 1 0 -0.906495 -1.956901 -0.150936 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5495331 1.7236530 1.6957207 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 245.9148236021 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.39D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999719 0.019848 0.012615 0.003122 Ang= 2.72 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320865. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.204432476 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001175570 0.000160780 -0.001349018 2 8 0.000449305 -0.000936337 0.000103880 3 7 0.021104988 0.055557272 -0.068572622 4 1 -0.001085533 0.000323103 0.000401300 5 6 -0.000383590 -0.000993483 -0.003595287 6 1 0.000066353 0.000374274 0.000697527 7 1 -0.000666395 0.000456932 0.000594374 8 1 0.000099810 0.000916390 0.001512001 9 6 -0.001794075 0.002647724 -0.001512730 10 1 0.000009109 -0.000640252 -0.000128917 11 1 0.000058809 -0.000341486 0.000028042 12 1 -0.000447694 -0.000524608 0.000051996 13 8 -0.000266122 0.000463626 0.002380375 14 1 -0.017745517 -0.057594253 0.069876713 15 1 -0.000575018 0.000130317 -0.000487632 ------------------------------------------------------------------- Cartesian Forces: Max 0.069876713 RMS 0.019318193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090216435 RMS 0.011354166 Search for a local minimum. Step number 19 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 18 19 DE= -5.70D-04 DEPred=-6.74D-04 R= 8.46D-01 TightC=F SS= 1.41D+00 RLast= 6.13D-01 DXNew= 4.0252D+00 1.8393D+00 Trust test= 8.46D-01 RLast= 6.13D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00046 0.00317 0.00493 0.00617 0.00968 Eigenvalues --- 0.02563 0.03246 0.05389 0.05586 0.06742 Eigenvalues --- 0.07531 0.08021 0.09262 0.11475 0.13038 Eigenvalues --- 0.14828 0.15789 0.16710 0.16941 0.17919 Eigenvalues --- 0.19353 0.20803 0.22093 0.25421 0.30232 Eigenvalues --- 0.33316 0.35553 0.35732 0.35865 0.36127 Eigenvalues --- 0.36405 0.36757 0.38623 0.46021 0.49635 Eigenvalues --- 0.54907 1.02754 1.322881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.16674896D-04 EMin= 4.62389786D-04 Quartic linear search produced a step of -0.06859. Iteration 1 RMS(Cart)= 0.02422184 RMS(Int)= 0.00055920 Iteration 2 RMS(Cart)= 0.00061408 RMS(Int)= 0.00003446 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00003446 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58170 -0.00079 0.00002 0.00504 0.00506 2.58676 R2 5.88994 0.00237 -0.00137 0.01129 0.00991 5.89986 R3 2.82562 -0.00081 -0.00029 0.00122 0.00093 2.82656 R4 2.27371 -0.00368 -0.00019 0.00070 0.00051 2.27421 R5 1.82967 0.00019 0.00000 0.00050 0.00050 1.83018 R6 1.90998 -0.00071 -0.00004 -0.00173 -0.00177 1.90821 R7 2.81678 -0.00216 -0.00026 -0.00314 -0.00339 2.81339 R8 2.23574 -0.09022 0.00000 0.00000 0.00000 2.23574 R9 2.03564 0.00073 0.00051 0.00025 0.00076 2.03640 R10 2.04037 0.00011 -0.00032 0.00161 0.00129 2.04166 R11 2.04693 -0.00071 -0.00025 -0.00122 -0.00147 2.04546 R12 2.04515 0.00035 0.00011 0.00059 0.00070 2.04585 R13 2.05362 0.00003 0.00003 -0.00006 -0.00003 2.05359 R14 2.04025 -0.00029 0.00002 -0.00178 -0.00175 2.03850 R15 6.28754 -0.00206 0.00459 -0.03551 -0.03093 6.25662 A1 1.51649 -0.00053 0.00268 -0.00815 -0.00554 1.51096 A2 1.94127 0.00030 -0.00122 0.00269 0.00161 1.94288 A3 2.11781 -0.00045 0.00022 -0.00274 -0.00251 2.11530 A4 1.45521 0.00293 0.00407 -0.00012 0.00393 1.45914 A5 1.70596 -0.00232 -0.00240 0.00302 0.00065 1.70661 A6 2.22389 0.00015 0.00095 -0.00006 0.00089 2.22478 A7 1.94054 -0.00112 0.00020 -0.00559 -0.00539 1.93514 A8 2.34964 0.00049 -0.00346 0.01300 0.00957 2.35921 A9 1.80443 -0.00291 0.00018 -0.01668 -0.01643 1.78800 A10 1.94013 0.00214 -0.00010 0.01175 0.01175 1.95188 A11 1.93711 -0.00081 -0.00156 -0.00274 -0.00431 1.93280 A12 1.91101 0.00028 0.00015 0.00482 0.00499 1.91599 A13 1.84957 0.00034 0.00194 -0.00433 -0.00240 1.84717 A14 1.94407 -0.00007 -0.00028 -0.00130 -0.00157 1.94251 A15 1.92190 -0.00041 -0.00129 -0.00323 -0.00455 1.91735 A16 1.89745 0.00071 0.00116 0.00688 0.00805 1.90550 A17 1.89281 -0.00069 -0.00014 -0.00089 -0.00103 1.89178 A18 1.99788 0.00015 0.00008 -0.00007 0.00001 1.99790 A19 1.88166 -0.00016 0.00054 -0.00247 -0.00193 1.87973 A20 1.89701 -0.00001 -0.00029 -0.00132 -0.00162 1.89539 A21 1.88131 0.00023 -0.00023 -0.00011 -0.00034 1.88098 A22 1.90990 0.00048 0.00002 0.00481 0.00483 1.91474 A23 1.37776 -0.01273 0.00235 -0.00365 -0.00134 1.37642 D1 1.67535 -0.00175 -0.00193 0.03432 0.03237 1.70772 D2 3.10061 0.00116 0.00355 0.03062 0.03420 3.13481 D3 -0.02068 0.00130 -0.00077 0.03579 0.03500 0.01433 D4 2.81563 -0.00008 -0.00470 0.00870 0.00392 2.81955 D5 0.38727 -0.00004 -0.00006 -0.00528 -0.00537 0.38190 D6 0.86438 -0.00015 -0.00290 0.00477 0.00190 0.86628 D7 -1.56398 -0.00011 0.00174 -0.00922 -0.00739 -1.57136 D8 -1.35188 -0.00065 -0.00424 0.00497 0.00070 -1.35118 D9 2.50294 -0.00061 0.00040 -0.00902 -0.00859 2.49435 D10 0.54368 -0.00011 0.00988 -0.01428 -0.00440 0.53927 D11 2.69698 -0.00055 0.00859 -0.01444 -0.00586 2.69112 D12 -1.54262 0.00062 0.01114 -0.00629 0.00481 -1.53781 D13 2.01057 0.00044 0.01446 -0.02358 -0.00907 2.00150 D14 -2.11931 0.00000 0.01318 -0.02374 -0.01053 -2.12984 D15 -0.07572 0.00117 0.01572 -0.01560 0.00014 -0.07558 D16 -2.61975 -0.00027 0.01455 -0.01987 -0.00532 -2.62507 D17 -0.46645 -0.00071 0.01326 -0.02003 -0.00678 -0.47323 D18 1.57714 0.00046 0.01581 -0.01188 0.00389 1.58103 D19 1.39040 0.00014 0.00206 -0.00984 -0.00780 1.38260 D20 -0.19908 0.00225 0.00034 -0.00167 -0.00130 -0.20038 D21 -1.72736 0.00030 -0.00306 -0.00381 -0.00686 -1.73421 D22 1.57175 0.00017 -0.00269 0.05833 0.05566 1.62741 D23 -2.59028 -0.00024 -0.00312 0.05592 0.05282 -2.53746 D24 -0.46078 0.00035 -0.00264 0.06023 0.05761 -0.40317 D25 -1.04700 0.00040 0.00246 0.04424 0.04668 -1.00033 D26 1.07415 -0.00002 0.00203 0.04183 0.04384 1.11799 D27 -3.07954 0.00058 0.00251 0.04614 0.04863 -3.03091 Item Value Threshold Converged? Maximum Force 0.002911 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.102229 0.001800 NO RMS Displacement 0.024234 0.001200 NO Predicted change in Energy=-1.653143D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439767 0.613756 -0.288588 2 8 0 -0.734269 1.455263 0.528663 3 7 0 1.269573 -0.847271 -0.810315 4 1 0 1.537653 -1.753603 -1.165783 5 6 0 -1.796778 -0.656195 0.416419 6 1 0 -1.932553 -0.481983 1.471160 7 1 0 -2.683689 -1.084164 -0.027989 8 1 0 -0.961424 -1.326285 0.259010 9 6 0 2.078509 -0.456723 0.376935 10 1 0 1.962850 -1.220607 1.135330 11 1 0 3.138394 -0.325433 0.176070 12 1 0 1.666009 0.460263 0.767627 13 8 0 -1.685786 0.912632 -1.428091 14 1 0 1.460599 -0.083244 -1.693208 15 1 0 -0.501315 2.272507 0.064106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368853 0.000000 3 N 3.122070 3.333152 0.000000 4 H 3.903702 4.281307 1.009783 0.000000 5 C 1.495750 2.366385 3.308156 3.850467 0.000000 6 H 2.130773 2.465178 3.948693 4.540134 1.077619 7 H 2.120893 3.249429 4.036884 4.422947 1.080402 8 H 2.071819 2.803804 2.519972 2.908268 1.082411 9 C 3.737259 3.404472 1.488781 2.086720 3.880618 10 H 4.119494 3.847437 2.098939 2.400000 3.869133 11 H 4.696546 4.276999 2.176640 2.530338 4.952080 12 H 3.284051 2.609303 2.087272 2.942066 3.655231 13 O 1.203462 2.242480 3.494718 4.191440 2.423996 14 H 3.297103 3.481545 1.183101 1.753343 3.922920 15 H 1.938179 0.968488 3.692380 4.677561 3.221745 6 7 8 9 10 6 H 0.000000 7 H 1.781649 0.000000 8 H 1.767837 1.762722 0.000000 9 C 4.157714 4.820392 3.164054 0.000000 10 H 3.979009 4.791894 3.054584 1.082617 0.000000 11 H 5.236056 5.874859 4.221030 1.086711 1.761653 12 H 3.785820 4.683816 3.217739 1.078730 1.746037 13 O 3.226685 2.635013 2.895472 4.393537 4.943114 14 H 4.656790 4.577108 3.350000 2.192439 3.089737 15 H 3.408145 4.004807 3.633316 3.768560 4.406980 11 12 13 14 15 11 H 0.000000 12 H 1.770643 0.000000 13 O 5.232481 4.032411 0.000000 14 H 2.523460 2.528497 3.310860 0.000000 15 H 4.473177 2.911436 2.340701 3.533669 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.264447 -0.061667 0.041168 2 8 0 -0.834894 -1.147508 -0.673110 3 7 0 1.741936 0.454812 0.706175 4 1 0 2.276903 1.245100 1.036202 5 6 0 -1.132178 1.198761 -0.753245 6 1 0 -1.255600 1.001437 -1.805430 7 1 0 -1.848866 1.927917 -0.404023 8 1 0 -0.131357 1.564347 -0.562668 9 6 0 2.442007 -0.268535 -0.390701 10 1 0 2.634592 0.431984 -1.193349 11 1 0 3.382506 -0.727900 -0.098489 12 1 0 1.769780 -1.023664 -0.766930 13 8 0 -1.663722 -0.176724 1.170620 14 1 0 1.612764 -0.261533 1.638855 15 1 0 -0.917641 -1.958878 -0.150807 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5406416 1.7296883 1.7010115 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 246.0042769038 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.39D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000534 -0.000400 -0.000287 Ang= 0.08 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320880. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.204656248 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001360990 0.000848964 -0.001701317 2 8 -0.001558879 -0.001509384 -0.000842381 3 7 0.018261013 0.058163272 -0.068114246 4 1 0.000087750 0.000603929 0.000046397 5 6 -0.000025370 0.000222221 -0.002342670 6 1 -0.000125194 0.000264320 0.000545467 7 1 0.000304311 0.000667870 0.000301250 8 1 0.000135343 -0.000074417 0.000952377 9 6 -0.001614304 0.000718864 -0.000793728 10 1 0.000158257 -0.000488009 -0.000012997 11 1 0.000099757 -0.000160288 0.000152455 12 1 -0.000111665 0.000146595 -0.000011706 13 8 -0.000391819 0.000379940 0.003214905 14 1 -0.016848244 -0.059641257 0.068941695 15 1 0.000268053 -0.000142619 -0.000335501 ------------------------------------------------------------------- Cartesian Forces: Max 0.068941695 RMS 0.019427112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090273147 RMS 0.011359020 Search for a local minimum. Step number 20 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 DE= -2.24D-04 DEPred=-1.65D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 4.0252D+00 4.4112D-01 Trust test= 1.35D+00 RLast= 1.47D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00047 0.00318 0.00509 0.00542 0.01127 Eigenvalues --- 0.02399 0.03105 0.05256 0.05590 0.05986 Eigenvalues --- 0.07419 0.08073 0.08428 0.11719 0.13037 Eigenvalues --- 0.14935 0.15415 0.16293 0.16945 0.17850 Eigenvalues --- 0.18054 0.20769 0.21855 0.23221 0.29585 Eigenvalues --- 0.33088 0.35112 0.35665 0.35838 0.36101 Eigenvalues --- 0.36329 0.36467 0.38674 0.45596 0.49466 Eigenvalues --- 0.54907 1.07996 1.386051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-3.69803990D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.60086 -0.60086 Iteration 1 RMS(Cart)= 0.05293345 RMS(Int)= 0.00137813 Iteration 2 RMS(Cart)= 0.00184866 RMS(Int)= 0.00012549 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00012548 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012548 Iteration 1 RMS(Cart)= 0.00001769 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58676 -0.00238 0.00304 -0.00184 0.00120 2.58796 R2 5.89986 0.00191 0.00596 -0.02844 -0.02249 5.87737 R3 2.82656 -0.00124 0.00056 -0.00168 -0.00111 2.82544 R4 2.27421 -0.00423 0.00030 -0.00108 -0.00091 2.27330 R5 1.83018 0.00011 0.00030 0.00027 0.00058 1.83075 R6 1.90821 -0.00054 -0.00106 -0.00305 -0.00411 1.90410 R7 2.81339 -0.00127 -0.00204 -0.00562 -0.00766 2.80573 R8 2.23574 -0.09027 0.00000 0.00000 0.00000 2.23574 R9 2.03640 0.00059 0.00046 0.00277 0.00323 2.03964 R10 2.04166 -0.00064 0.00078 -0.00073 0.00004 2.04171 R11 2.04546 0.00001 -0.00089 -0.00190 -0.00278 2.04268 R12 2.04585 0.00032 0.00042 0.00080 0.00123 2.04707 R13 2.05359 0.00005 -0.00002 0.00011 0.00008 2.05367 R14 2.03850 0.00016 -0.00105 -0.00002 -0.00108 2.03743 R15 6.25662 -0.00188 -0.01858 -0.06475 -0.08333 6.17329 A1 1.51096 -0.00174 -0.00333 -0.00539 -0.00873 1.50222 A2 1.94288 -0.00010 0.00097 0.00042 0.00140 1.94428 A3 2.11530 0.00015 -0.00151 -0.00122 -0.00271 2.11259 A4 1.45914 0.00377 0.00236 -0.00166 0.00095 1.46009 A5 1.70661 -0.00206 0.00039 0.01142 0.01152 1.71813 A6 2.22478 -0.00005 0.00053 0.00093 0.00142 2.22620 A7 1.93514 -0.00037 -0.00324 0.00142 -0.00182 1.93332 A8 2.35921 0.00105 0.00575 0.00222 0.00802 2.36724 A9 1.78800 -0.00211 -0.00987 -0.01625 -0.02610 1.76190 A10 1.95188 0.00087 0.00706 0.01247 0.01953 1.97141 A11 1.93280 -0.00042 -0.00259 -0.00671 -0.00930 1.92349 A12 1.91599 -0.00043 0.00300 0.00331 0.00626 1.92225 A13 1.84717 0.00092 -0.00144 0.00629 0.00479 1.85195 A14 1.94251 0.00014 -0.00094 -0.00584 -0.00678 1.93573 A15 1.91735 -0.00040 -0.00273 -0.00530 -0.00806 1.90929 A16 1.90550 0.00023 0.00484 0.00907 0.01381 1.91931 A17 1.89178 -0.00031 -0.00062 -0.00068 -0.00130 1.89048 A18 1.99790 0.00020 0.00001 0.00055 0.00056 1.99846 A19 1.87973 -0.00003 -0.00116 0.00077 -0.00039 1.87934 A20 1.89539 -0.00016 -0.00097 -0.00268 -0.00366 1.89173 A21 1.88098 0.00025 -0.00020 0.00258 0.00238 1.88335 A22 1.91474 0.00005 0.00290 -0.00035 0.00255 1.91729 A23 1.37642 -0.01099 -0.00080 0.00292 0.00129 1.37772 D1 1.70772 -0.00250 0.01945 -0.00839 0.01087 1.71859 D2 3.13481 0.00087 0.02055 -0.01240 0.00820 -3.14018 D3 0.01433 0.00096 0.02103 -0.01847 0.00269 0.01702 D4 2.81955 -0.00012 0.00235 -0.06042 -0.05804 2.76151 D5 0.38190 0.00028 -0.00323 -0.06031 -0.06354 0.31836 D6 0.86628 0.00014 0.00114 -0.06180 -0.06062 0.80566 D7 -1.57136 0.00054 -0.00444 -0.06169 -0.06612 -1.63748 D8 -1.35118 -0.00022 0.00042 -0.06217 -0.06177 -1.41296 D9 2.49435 0.00019 -0.00516 -0.06206 -0.06727 2.42708 D10 0.53927 0.00035 -0.00265 0.08484 0.08220 0.62147 D11 2.69112 -0.00006 -0.00352 0.07517 0.07162 2.76274 D12 -1.53781 0.00051 0.00289 0.09104 0.09395 -1.44386 D13 2.00150 0.00000 -0.00545 0.07826 0.07289 2.07439 D14 -2.12984 -0.00041 -0.00633 0.06859 0.06231 -2.06753 D15 -0.07558 0.00016 0.00008 0.08446 0.08464 0.00906 D16 -2.62507 0.00026 -0.00320 0.09135 0.08809 -2.53698 D17 -0.47323 -0.00014 -0.00407 0.08168 0.07751 -0.39572 D18 1.58103 0.00042 0.00234 0.09755 0.09984 1.68088 D19 1.38260 0.00231 -0.00469 0.02196 0.01731 1.39991 D20 -0.20038 0.00560 -0.00078 0.02155 0.02102 -0.17936 D21 -1.73421 0.00241 -0.00412 0.01485 0.01085 -1.72336 D22 1.62741 0.00026 0.03344 0.00422 0.03763 1.66504 D23 -2.53746 -0.00004 0.03174 0.00064 0.03236 -2.50510 D24 -0.40317 0.00014 0.03462 0.00113 0.03572 -0.36745 D25 -1.00033 0.00012 0.02805 0.00585 0.03392 -0.96640 D26 1.11799 -0.00017 0.02634 0.00228 0.02865 1.14664 D27 -3.03091 0.00000 0.02922 0.00277 0.03201 -2.99889 Item Value Threshold Converged? Maximum Force 0.002505 0.000450 NO RMS Force 0.000890 0.000300 NO Maximum Displacement 0.152413 0.001800 NO RMS Displacement 0.053003 0.001200 NO Predicted change in Energy=-2.300241D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.415189 0.615521 -0.275116 2 8 0 -0.691711 1.422998 0.561582 3 7 0 1.262773 -0.875456 -0.802989 4 1 0 1.524693 -1.790321 -1.134182 5 6 0 -1.801678 -0.661880 0.398958 6 1 0 -2.013207 -0.483731 1.442257 7 1 0 -2.654550 -1.101343 -0.097831 8 1 0 -0.946299 -1.317132 0.312933 9 6 0 2.068641 -0.428448 0.361131 10 1 0 1.989457 -1.178911 1.138304 11 1 0 3.121635 -0.268052 0.145456 12 1 0 1.628326 0.482436 0.733749 13 8 0 -1.656531 0.950465 -1.405039 14 1 0 1.408977 -0.135251 -1.714278 15 1 0 -0.447332 2.248021 0.116414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369490 0.000000 3 N 3.110168 3.311337 0.000000 4 H 3.894737 4.255994 1.007606 0.000000 5 C 1.495160 2.367528 3.298659 3.832576 0.000000 6 H 2.124935 2.481442 3.990817 4.567488 1.079330 7 H 2.124869 3.264944 3.986689 4.360595 1.080424 8 H 2.073839 2.763142 2.514032 2.902387 1.080939 9 C 3.692121 3.329801 1.484727 2.094407 3.877536 10 H 4.099922 3.780370 2.094940 2.398755 3.897006 11 H 4.641159 4.192185 2.173443 2.550491 4.945541 12 H 3.209128 2.509356 2.083041 2.943693 3.631318 13 O 1.202980 2.240929 3.495538 4.207785 2.423867 14 H 3.257417 3.467069 1.183101 1.757600 3.879615 15 H 1.937808 0.968793 3.677754 4.664878 3.222051 6 7 8 9 10 6 H 0.000000 7 H 1.778942 0.000000 8 H 1.763015 1.770145 0.000000 9 C 4.222958 4.792908 3.143556 0.000000 10 H 4.073939 4.806334 3.052704 1.083265 0.000000 11 H 5.300454 5.841051 4.204367 1.086756 1.759898 12 H 3.833565 4.641433 3.169262 1.078161 1.747614 13 O 3.207995 2.629591 2.932210 4.347144 4.929104 14 H 4.668672 4.478670 3.324719 2.197372 3.092477 15 H 3.416474 4.016958 3.605261 3.681508 4.327363 11 12 13 14 15 11 H 0.000000 12 H 1.771805 0.000000 13 O 5.169109 3.947625 0.000000 14 H 2.531688 2.534263 3.266764 0.000000 15 H 4.366806 2.794056 2.336800 3.532323 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250899 -0.067733 0.046419 2 8 0 -0.794742 -1.166965 -0.631160 3 7 0 1.738687 0.525754 0.665525 4 1 0 2.272943 1.340169 0.923534 5 6 0 -1.151391 1.168213 -0.789068 6 1 0 -1.353641 0.936203 -1.823582 7 1 0 -1.833917 1.921126 -0.422191 8 1 0 -0.132206 1.514891 -0.691576 9 6 0 2.410485 -0.304596 -0.365795 10 1 0 2.628668 0.324485 -1.220264 11 1 0 3.336103 -0.769709 -0.037252 12 1 0 1.711928 -1.062568 -0.681909 13 8 0 -1.650902 -0.157988 1.177353 14 1 0 1.579757 -0.098303 1.658008 15 1 0 -0.864469 -1.962251 -0.082327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5418159 1.7584246 1.7213598 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 246.7258288874 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.39D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999742 0.022418 -0.001308 -0.003291 Ang= 2.60 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4321052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.204887124 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000553750 0.000425872 -0.002346221 2 8 -0.002101001 -0.001225859 -0.000617452 3 7 0.011427030 0.058082142 -0.071540246 4 1 0.001684577 -0.000139745 0.000158016 5 6 -0.000445137 0.001809435 0.001329114 6 1 -0.000158311 -0.000012130 0.000207784 7 1 0.001303490 0.000807065 -0.000377054 8 1 0.000115683 -0.000926108 -0.000390039 9 6 -0.000007945 -0.000531196 -0.000550243 10 1 0.000016127 0.000026145 0.000050304 11 1 0.000265020 0.000066842 0.000111038 12 1 0.000264006 -0.000184166 0.000255413 13 8 -0.000275076 0.000412203 0.002089777 14 1 -0.012817084 -0.058315763 0.071798235 15 1 0.000174870 -0.000294736 -0.000178426 ------------------------------------------------------------------- Cartesian Forces: Max 0.071798235 RMS 0.019647852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091131230 RMS 0.011455279 Search for a local minimum. Step number 21 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 DE= -2.31D-04 DEPred=-2.30D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 4.0252D+00 9.5704D-01 Trust test= 1.00D+00 RLast= 3.19D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 ITU= 0 Eigenvalues --- 0.00052 0.00268 0.00450 0.00599 0.01129 Eigenvalues --- 0.01922 0.03233 0.05274 0.05623 0.06096 Eigenvalues --- 0.07435 0.08045 0.08114 0.12129 0.13679 Eigenvalues --- 0.14886 0.15649 0.16271 0.16942 0.17626 Eigenvalues --- 0.18413 0.20739 0.21920 0.23100 0.29749 Eigenvalues --- 0.33374 0.35231 0.35679 0.35918 0.36107 Eigenvalues --- 0.36466 0.36779 0.39594 0.47438 0.49948 Eigenvalues --- 0.54942 1.07356 1.398811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 RFO step: Lambda=-3.46106824D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.80269 1.10314 -0.90583 Iteration 1 RMS(Cart)= 0.09616231 RMS(Int)= 0.00651766 Iteration 2 RMS(Cart)= 0.00724213 RMS(Int)= 0.00038878 Iteration 3 RMS(Cart)= 0.00003023 RMS(Int)= 0.00038802 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038802 Iteration 1 RMS(Cart)= 0.00002336 RMS(Int)= 0.00000360 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58796 -0.00240 0.00434 -0.00311 0.00124 2.58920 R2 5.87737 0.00213 0.01342 0.11809 0.13148 6.00885 R3 2.82544 -0.00130 0.00106 -0.00376 -0.00269 2.82275 R4 2.27330 -0.00335 0.00064 -0.00139 -0.00093 2.27238 R5 1.83075 -0.00012 0.00034 0.00025 0.00060 1.83135 R6 1.90410 0.00051 -0.00079 -0.00200 -0.00279 1.90131 R7 2.80573 0.00000 -0.00156 -0.00283 -0.00439 2.80134 R8 2.23574 -0.09113 0.00000 0.00000 0.00000 2.23574 R9 2.03964 0.00023 0.00005 -0.00043 -0.00037 2.03926 R10 2.04171 -0.00118 0.00116 -0.00112 0.00004 2.04175 R11 2.04268 0.00068 -0.00079 0.00170 0.00091 2.04359 R12 2.04707 0.00002 0.00039 0.00064 0.00104 2.04811 R13 2.05367 0.00024 -0.00005 0.00029 0.00024 2.05391 R14 2.03743 -0.00018 -0.00137 -0.00048 -0.00185 2.03558 R15 6.17329 -0.00118 -0.01157 -0.02856 -0.04010 6.13318 A1 1.50222 -0.00085 -0.00329 -0.01155 -0.01481 1.48741 A2 1.94428 -0.00050 0.00118 0.00004 0.00104 1.94532 A3 2.11259 0.00019 -0.00174 -0.00280 -0.00454 2.10805 A4 1.46009 0.00361 0.00337 -0.02299 -0.01924 1.44085 A5 1.71813 -0.00277 -0.00169 0.01440 0.01232 1.73044 A6 2.22620 0.00031 0.00052 0.00245 0.00293 2.22912 A7 1.93332 -0.00029 -0.00453 0.00282 -0.00170 1.93162 A8 2.36724 0.00102 0.00709 0.08319 0.09054 2.45778 A9 1.76190 0.00091 -0.00973 -0.04363 -0.05437 1.70753 A10 1.97141 -0.00169 0.00679 0.00236 0.00765 1.97906 A11 1.92349 0.00042 -0.00207 0.00307 0.00097 1.92446 A12 1.92225 -0.00149 0.00328 0.00055 0.00381 1.92606 A13 1.85195 0.00074 -0.00312 -0.01018 -0.01337 1.83859 A14 1.93573 0.00056 -0.00008 0.00490 0.00482 1.94055 A15 1.90929 -0.00004 -0.00253 0.00171 -0.00091 1.90838 A16 1.91931 -0.00017 0.00457 -0.00068 0.00384 1.92315 A17 1.89048 -0.00006 -0.00068 -0.00042 -0.00110 1.88938 A18 1.99846 0.00015 -0.00010 -0.00002 -0.00013 1.99833 A19 1.87934 0.00048 -0.00167 -0.00112 -0.00279 1.87655 A20 1.89173 -0.00012 -0.00075 -0.00206 -0.00281 1.88892 A21 1.88335 -0.00024 -0.00077 0.00318 0.00240 1.88575 A22 1.91729 -0.00024 0.00388 0.00069 0.00456 1.92185 A23 1.37772 -0.01121 -0.00147 -0.00582 -0.00838 1.36933 D1 1.71859 -0.00265 0.02717 -0.00506 0.02190 1.74049 D2 -3.14018 0.00098 0.02936 -0.03462 -0.00516 3.13785 D3 0.01702 0.00110 0.03118 -0.01494 0.01636 0.03338 D4 2.76151 -0.00031 0.01500 -0.01290 0.00276 2.76427 D5 0.31836 0.00001 0.00767 -0.06472 -0.05750 0.26086 D6 0.80566 0.00051 0.01368 -0.01739 -0.00322 0.80244 D7 -1.63748 0.00082 0.00636 -0.06921 -0.06348 -1.70097 D8 -1.41296 -0.00025 0.01282 -0.01714 -0.00379 -1.41675 D9 2.42708 0.00006 0.00549 -0.06896 -0.06405 2.36303 D10 0.62147 0.00006 -0.02021 -0.12967 -0.14984 0.47163 D11 2.76274 0.00004 -0.01944 -0.12107 -0.14051 2.62222 D12 -1.44386 -0.00054 -0.01418 -0.12748 -0.14166 -1.58552 D13 2.07439 0.00069 -0.02260 -0.15159 -0.17406 1.90032 D14 -2.06753 0.00066 -0.02184 -0.14299 -0.16473 -2.23226 D15 0.00906 0.00009 -0.01657 -0.14940 -0.16588 -0.15682 D16 -2.53698 -0.00007 -0.02220 -0.15101 -0.17330 -2.71028 D17 -0.39572 -0.00009 -0.02143 -0.14240 -0.16397 -0.55969 D18 1.68088 -0.00066 -0.01617 -0.14881 -0.16512 1.51576 D19 1.39991 0.00192 -0.01049 0.01207 0.00165 1.40156 D20 -0.17936 0.00457 -0.00533 0.01741 0.01240 -0.16695 D21 -1.72336 0.00206 -0.00835 0.03522 0.02701 -1.69635 D22 1.66504 0.00042 0.04299 0.09280 0.13512 1.80016 D23 -2.50510 0.00033 0.04146 0.08984 0.13063 -2.37447 D24 -0.36745 0.00048 0.04514 0.08988 0.13434 -0.23310 D25 -0.96640 -0.00035 0.03559 0.01124 0.04750 -0.91891 D26 1.14664 -0.00045 0.03406 0.00828 0.04301 1.18965 D27 -2.99889 -0.00030 0.03774 0.00832 0.04672 -2.95217 Item Value Threshold Converged? Maximum Force 0.002400 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.332652 0.001800 NO RMS Displacement 0.096277 0.001200 NO Predicted change in Energy=-2.994987D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419557 0.630804 -0.278230 2 8 0 -0.673694 1.412909 0.563967 3 7 0 1.292766 -0.950871 -0.780620 4 1 0 1.626710 -1.845298 -1.098078 5 6 0 -1.818804 -0.650972 0.376668 6 1 0 -1.870306 -0.523601 1.447019 7 1 0 -2.761376 -0.998522 -0.020993 8 1 0 -1.031271 -1.352241 0.136901 9 6 0 2.057117 -0.411617 0.369378 10 1 0 2.084779 -1.169277 1.143872 11 1 0 3.079614 -0.125848 0.136680 12 1 0 1.513312 0.436193 0.751232 13 8 0 -1.646943 0.983142 -1.405233 14 1 0 1.363883 -0.195173 -1.688139 15 1 0 -0.418225 2.239287 0.126923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.370144 0.000000 3 N 3.179746 3.355940 0.000000 4 H 4.010359 4.320899 1.006131 0.000000 5 C 1.493735 2.367692 3.333335 3.933556 0.000000 6 H 2.124221 2.441667 3.892295 4.522558 1.079132 7 H 2.126347 3.242776 4.124969 4.597004 1.080447 8 H 2.062903 2.820691 2.530631 2.972061 1.081422 9 C 3.686909 3.289998 1.482404 2.096215 3.883312 10 H 4.188440 3.822714 2.092524 2.386037 4.011882 11 H 4.581180 4.078930 2.171389 2.567502 4.932328 12 H 3.114384 2.402507 2.078259 2.939049 3.524944 13 O 1.202490 2.238228 3.573854 4.337191 2.423848 14 H 3.227634 3.436514 1.183101 1.772050 3.821084 15 H 1.937532 0.969109 3.732055 4.729294 3.221427 6 7 8 9 10 6 H 0.000000 7 H 1.781745 0.000000 8 H 1.762677 1.772938 0.000000 9 C 4.074126 4.869776 3.236813 0.000000 10 H 4.018892 4.987111 3.279822 1.083815 0.000000 11 H 5.135846 5.907926 4.289920 1.086882 1.758658 12 H 3.585275 4.574680 3.170300 1.077181 1.748792 13 O 3.233498 2.661780 2.865527 4.337587 5.005656 14 H 4.516311 4.521339 3.225886 2.181925 3.080399 15 H 3.388915 3.999455 3.643487 3.635023 4.349427 11 12 13 14 15 11 H 0.000000 12 H 1.773941 0.000000 13 O 5.093889 3.864804 0.000000 14 H 2.505695 2.524180 3.245541 0.000000 15 H 4.222421 2.715096 2.331341 3.520931 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265746 -0.066119 0.048323 2 8 0 -0.786487 -1.184323 -0.581936 3 7 0 1.790923 0.596207 0.621808 4 1 0 2.392791 1.371630 0.842655 5 6 0 -1.161882 1.140664 -0.825823 6 1 0 -1.191994 0.852822 -1.865423 7 1 0 -1.949069 1.842869 -0.592137 8 1 0 -0.196673 1.573940 -0.601952 9 6 0 2.388724 -0.356378 -0.343976 10 1 0 2.719674 0.202607 -1.211538 11 1 0 3.235590 -0.917675 0.042128 12 1 0 1.609872 -1.030667 -0.658684 13 8 0 -1.665095 -0.121746 1.181198 14 1 0 1.545546 0.029710 1.631065 15 1 0 -0.856118 -1.959131 -0.004012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5413393 1.7484604 1.7007045 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 246.4560971931 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.38D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999749 0.022331 0.000221 0.001812 Ang= 2.57 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4321009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.204832234 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002448039 0.001459056 -0.001077442 2 8 -0.003005090 0.000027056 -0.000432056 3 7 0.003291147 0.062212212 -0.070824469 4 1 0.002694161 0.000378904 -0.001601210 5 6 0.000216977 0.002023069 0.001351870 6 1 -0.000617946 -0.000224497 -0.000530443 7 1 0.001258040 0.000201262 -0.000615316 8 1 0.000348612 -0.002147398 0.000366920 9 6 0.000474968 -0.002834273 0.001923274 10 1 0.000048840 0.000457691 0.000306294 11 1 0.000245147 0.000202275 0.000065661 12 1 0.001006342 0.000295487 0.000358544 13 8 -0.001566974 0.000348258 0.000850042 14 1 -0.007142305 -0.062137722 0.069799227 15 1 0.000300042 -0.000261380 0.000059102 ------------------------------------------------------------------- Cartesian Forces: Max 0.070824469 RMS 0.019855261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090652702 RMS 0.011544764 Search for a local minimum. Step number 22 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 20 22 21 DE= 5.49D-05 DEPred=-2.99D-04 R=-1.83D-01 Trust test=-1.83D-01 RLast= 5.79D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.00295 0.00429 0.00592 0.01134 Eigenvalues --- 0.02093 0.02945 0.05126 0.05595 0.06194 Eigenvalues --- 0.07397 0.08095 0.08533 0.12061 0.13605 Eigenvalues --- 0.14862 0.15743 0.16234 0.16981 0.17537 Eigenvalues --- 0.18460 0.20773 0.21762 0.23081 0.29350 Eigenvalues --- 0.33016 0.35399 0.35714 0.35884 0.36101 Eigenvalues --- 0.36456 0.36781 0.39619 0.45250 0.49808 Eigenvalues --- 0.54928 1.06304 1.531241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.17712066D-04 EMin= 1.59373695D-03 Quartic linear search produced a step of -0.52352. Iteration 1 RMS(Cart)= 0.04531552 RMS(Int)= 0.00166833 Iteration 2 RMS(Cart)= 0.00173341 RMS(Int)= 0.00016507 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00016506 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016506 Iteration 1 RMS(Cart)= 0.00000910 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58920 -0.00184 -0.00065 -0.00322 -0.00386 2.58533 R2 6.00885 0.00061 -0.06883 0.04482 -0.02400 5.98485 R3 2.82275 0.00006 0.00141 -0.00160 -0.00019 2.82256 R4 2.27238 -0.00156 0.00048 -0.00119 -0.00064 2.27174 R5 1.83135 -0.00017 -0.00031 -0.00015 -0.00046 1.83089 R6 1.90131 0.00106 0.00146 0.00043 0.00189 1.90320 R7 2.80134 0.00229 0.00230 -0.00035 0.00195 2.80329 R8 2.23574 -0.09065 0.00000 0.00000 0.00000 2.23574 R9 2.03926 -0.00052 0.00020 0.00009 0.00029 2.03955 R10 2.04175 -0.00094 -0.00002 -0.00163 -0.00166 2.04009 R11 2.04359 0.00157 -0.00048 0.00179 0.00131 2.04490 R12 2.04811 -0.00010 -0.00054 0.00028 -0.00027 2.04785 R13 2.05391 0.00027 -0.00012 0.00063 0.00051 2.05442 R14 2.03558 -0.00015 0.00097 -0.00097 0.00000 2.03558 R15 6.13318 -0.00006 0.02100 0.00289 0.02388 6.15707 A1 1.48741 -0.00254 0.00776 0.00492 0.01268 1.50009 A2 1.94532 -0.00011 -0.00054 -0.00182 -0.00233 1.94299 A3 2.10805 0.00140 0.00238 -0.00037 0.00200 2.11005 A4 1.44085 0.00608 0.01007 -0.00334 0.00660 1.44745 A5 1.73044 -0.00322 -0.00645 0.00053 -0.00578 1.72466 A6 2.22912 -0.00127 -0.00153 0.00227 0.00074 2.22986 A7 1.93162 0.00022 0.00089 0.00036 0.00125 1.93287 A8 2.45778 0.00085 -0.04740 0.02381 -0.02376 2.43401 A9 1.70753 0.00276 0.02846 -0.01013 0.01873 1.72626 A10 1.97906 -0.00350 -0.00400 -0.00786 -0.01124 1.96783 A11 1.92446 0.00044 -0.00051 0.00003 -0.00048 1.92398 A12 1.92606 -0.00127 -0.00199 -0.00316 -0.00515 1.92090 A13 1.83859 0.00238 0.00700 0.00513 0.01213 1.85071 A14 1.94055 0.00019 -0.00252 0.00115 -0.00137 1.93918 A15 1.90838 -0.00076 0.00048 -0.00114 -0.00067 1.90771 A16 1.92315 -0.00088 -0.00201 -0.00184 -0.00384 1.91931 A17 1.88938 0.00059 0.00057 -0.00138 -0.00080 1.88858 A18 1.99833 -0.00024 0.00007 0.00018 0.00024 1.99857 A19 1.87655 0.00129 0.00146 0.00480 0.00626 1.88281 A20 1.88892 -0.00025 0.00147 -0.00146 0.00001 1.88893 A21 1.88575 -0.00059 -0.00126 -0.00155 -0.00280 1.88295 A22 1.92185 -0.00082 -0.00239 -0.00072 -0.00312 1.91874 A23 1.36933 -0.00737 0.00439 0.00509 0.00992 1.37925 D1 1.74049 -0.00380 -0.01146 -0.00202 -0.01337 1.72712 D2 3.13785 0.00177 0.00270 -0.00332 -0.00068 3.13717 D3 0.03338 0.00144 -0.00856 -0.00554 -0.01416 0.01922 D4 2.76427 0.00034 -0.00144 -0.02715 -0.02887 2.73541 D5 0.26086 0.00118 0.03010 -0.02992 0.00041 0.26127 D6 0.80244 0.00089 0.00169 -0.02492 -0.02346 0.77898 D7 -1.70097 0.00172 0.03324 -0.02769 0.00581 -1.69516 D8 -1.41675 0.00141 0.00198 -0.02685 -0.02511 -1.44186 D9 2.36303 0.00225 0.03353 -0.02962 0.00416 2.36719 D10 0.47163 0.00056 0.07845 -0.00201 0.07643 0.54806 D11 2.62222 0.00024 0.07356 -0.00270 0.07087 2.69309 D12 -1.58552 -0.00010 0.07416 -0.00357 0.07059 -1.51493 D13 1.90032 0.00034 0.09112 0.00231 0.09339 1.99372 D14 -2.23226 0.00002 0.08624 0.00163 0.08783 -2.14444 D15 -0.15682 -0.00032 0.08684 0.00076 0.08754 -0.06928 D16 -2.71028 0.00099 0.09073 0.00031 0.09109 -2.61920 D17 -0.55969 0.00066 0.08584 -0.00037 0.08552 -0.47416 D18 1.51576 0.00032 0.08644 -0.00124 0.08524 1.60100 D19 1.40156 0.00741 -0.00086 0.01954 0.01866 1.42022 D20 -0.16695 0.01208 -0.00649 0.01350 0.00688 -0.16007 D21 -1.69635 0.00699 -0.01414 0.01704 0.00284 -1.69351 D22 1.80016 0.00024 -0.07074 0.01748 -0.05296 1.74720 D23 -2.37447 0.00019 -0.06839 0.01472 -0.05337 -2.42784 D24 -0.23310 -0.00006 -0.07033 0.01748 -0.05255 -0.28565 D25 -0.91891 -0.00041 -0.02487 0.00114 -0.02403 -0.94293 D26 1.18965 -0.00045 -0.02252 -0.00162 -0.02444 1.16521 D27 -2.95217 -0.00070 -0.02446 0.00114 -0.02362 -2.97579 Item Value Threshold Converged? Maximum Force 0.008972 0.000450 NO RMS Force 0.002020 0.000300 NO Maximum Displacement 0.171755 0.001800 NO RMS Displacement 0.045262 0.001200 NO Predicted change in Energy=-2.390217D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421097 0.629408 -0.271524 2 8 0 -0.692856 1.415319 0.579184 3 7 0 1.286297 -0.930434 -0.788323 4 1 0 1.600967 -1.835048 -1.099724 5 6 0 -1.820391 -0.653138 0.381613 6 1 0 -1.961195 -0.504412 1.441287 7 1 0 -2.716792 -1.039950 -0.079164 8 1 0 -0.998003 -1.338264 0.222704 9 6 0 2.071807 -0.413523 0.359003 10 1 0 2.060000 -1.162342 1.142253 11 1 0 3.108012 -0.179936 0.127452 12 1 0 1.572157 0.464390 0.733091 13 8 0 -1.647482 0.983689 -1.397759 14 1 0 1.371644 -0.199579 -1.714765 15 1 0 -0.435064 2.242731 0.146022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368100 0.000000 3 N 3.167044 3.360012 0.000000 4 H 3.986518 4.318014 1.007132 0.000000 5 C 1.493636 2.364082 3.331240 3.911133 0.000000 6 H 2.123905 2.457086 3.962179 4.573437 1.079284 7 H 2.121929 3.249321 4.066894 4.507413 1.079571 8 H 2.072438 2.793280 2.531112 2.958083 1.082114 9 C 3.699412 3.322123 1.483435 2.090527 3.899632 10 H 4.162591 3.813082 2.092731 2.385310 3.986890 11 H 4.618122 4.146745 2.172680 2.552751 4.957588 12 H 3.161654 2.461349 2.083735 2.940655 3.589121 13 O 1.202152 2.237391 3.555606 4.311209 2.423894 14 H 3.251087 3.483139 1.183101 1.762278 3.845725 15 H 1.936341 0.968863 3.728949 4.724996 3.218802 6 7 8 9 10 6 H 0.000000 7 H 1.780309 0.000000 8 H 1.762950 1.770409 0.000000 9 C 4.176686 4.849235 3.208965 0.000000 10 H 4.085621 4.931995 3.198109 1.083674 0.000000 11 H 5.246743 5.891575 4.267336 1.087152 1.758770 12 H 3.731581 4.617129 3.180532 1.077183 1.746900 13 O 3.220720 2.641445 2.905027 4.344136 4.980213 14 H 4.600152 4.482937 3.265825 2.199207 3.092458 15 H 3.399055 4.004121 3.625783 3.658613 4.337319 11 12 13 14 15 11 H 0.000000 12 H 1.772232 0.000000 13 O 5.127867 3.895673 0.000000 14 H 2.531625 2.544221 3.258180 0.000000 15 H 4.292208 2.745193 2.332038 3.562527 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.263005 -0.065121 0.052967 2 8 0 -0.803733 -1.188484 -0.578556 3 7 0 1.783673 0.591745 0.615510 4 1 0 2.371523 1.384951 0.814435 5 6 0 -1.166886 1.133659 -0.832830 6 1 0 -1.295325 0.846262 -1.865186 7 1 0 -1.900064 1.870057 -0.540183 8 1 0 -0.169478 1.529421 -0.693114 9 6 0 2.403671 -0.355705 -0.342883 10 1 0 2.688185 0.197748 -1.230064 11 1 0 3.284758 -0.867992 0.035467 12 1 0 1.654515 -1.075303 -0.627961 13 8 0 -1.654179 -0.111761 1.188738 14 1 0 1.566956 0.057342 1.648551 15 1 0 -0.866167 -1.959741 0.004505 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344660 1.7422842 1.6970715 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 246.2803887503 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.38D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Lowest energy guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999660 0.025968 -0.001677 0.001758 Ang= 2.99 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003654 -0.001934 -0.000025 Ang= 0.47 deg. Keep R1 ints in memory in canonical form, NReq=4320926. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.205163577 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001357971 0.000432661 -0.000756273 2 8 -0.001334637 0.000201175 0.000134758 3 7 0.005467091 0.057314821 -0.072448286 4 1 0.001565356 0.000041913 -0.000799360 5 6 0.000086759 0.001070733 0.001331012 6 1 -0.000431244 -0.000082678 -0.000257238 7 1 0.000646429 0.000036291 -0.000480959 8 1 0.000162577 -0.000720915 -0.000255523 9 6 0.000854460 -0.001205456 0.000283585 10 1 -0.000069903 0.000196776 -0.000002273 11 1 0.000068317 0.000215580 0.000051813 12 1 0.000166533 0.000351316 0.000117435 13 8 -0.001091526 0.000291152 0.000026688 14 1 -0.007631051 -0.058054434 0.073040706 15 1 0.000182868 -0.000088935 0.000013914 ------------------------------------------------------------------- Cartesian Forces: Max 0.073040706 RMS 0.019631580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091359780 RMS 0.011468776 Search for a local minimum. Step number 23 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 19 20 22 21 23 DE= -2.76D-04 DEPred=-2.39D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-01 DXNew= 2.0126D+00 9.7691D-01 Trust test= 1.16D+00 RLast= 3.26D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.00221 0.00360 0.00595 0.01131 Eigenvalues --- 0.01690 0.02921 0.05216 0.05615 0.06644 Eigenvalues --- 0.07358 0.08073 0.08783 0.10979 0.12837 Eigenvalues --- 0.14829 0.15786 0.16466 0.16975 0.17293 Eigenvalues --- 0.18250 0.20771 0.21466 0.23098 0.27647 Eigenvalues --- 0.32578 0.35094 0.35681 0.35955 0.36137 Eigenvalues --- 0.36291 0.36567 0.38349 0.45235 0.49426 Eigenvalues --- 0.54941 1.09019 1.478321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.50673147D-04 EMin= 1.51427202D-03 Quartic linear search produced a step of 0.39658. Iteration 1 RMS(Cart)= 0.06736302 RMS(Int)= 0.00225541 Iteration 2 RMS(Cart)= 0.00291604 RMS(Int)= 0.00044799 Iteration 3 RMS(Cart)= 0.00000445 RMS(Int)= 0.00044797 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044797 Iteration 1 RMS(Cart)= 0.00004087 RMS(Int)= 0.00000626 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58533 -0.00046 -0.00104 -0.00328 -0.00432 2.58101 R2 5.98485 0.00122 0.04262 0.05992 0.10249 6.08733 R3 2.82256 -0.00024 -0.00114 -0.00213 -0.00327 2.81929 R4 2.27174 -0.00142 -0.00062 0.00026 -0.00070 2.27104 R5 1.83089 -0.00003 0.00005 -0.00026 -0.00021 1.83068 R6 1.90320 0.00070 -0.00036 0.00036 0.00000 1.90320 R7 2.80329 0.00073 -0.00097 -0.00054 -0.00150 2.80178 R8 2.23574 -0.09136 0.00000 0.00000 0.00000 2.23574 R9 2.03955 -0.00021 -0.00003 -0.00028 -0.00032 2.03923 R10 2.04009 -0.00034 -0.00064 -0.00108 -0.00172 2.03838 R11 2.04490 0.00062 0.00088 0.00242 0.00330 2.04820 R12 2.04785 -0.00014 0.00031 -0.00048 -0.00017 2.04768 R13 2.05442 0.00010 0.00030 0.00073 0.00103 2.05545 R14 2.03558 0.00025 -0.00073 0.00101 0.00027 2.03585 R15 6.15707 -0.00052 -0.00643 -0.03862 -0.04500 6.11207 A1 1.50009 -0.00014 -0.00085 0.01295 0.01214 1.51223 A2 1.94299 0.00008 -0.00051 0.00416 0.00372 1.94671 A3 2.11005 0.00042 -0.00101 0.00119 0.00013 2.11018 A4 1.44745 0.00327 -0.00501 -0.01107 -0.01552 1.43194 A5 1.72466 -0.00317 0.00259 0.00266 0.00453 1.72919 A6 2.22986 -0.00050 0.00145 -0.00526 -0.00385 2.22601 A7 1.93287 0.00013 -0.00018 0.00176 0.00158 1.93445 A8 2.43401 0.00067 0.02648 0.04961 0.07644 2.51046 A9 1.72626 0.00111 -0.01413 -0.02104 -0.03611 1.69015 A10 1.96783 -0.00146 -0.00142 -0.00504 -0.00782 1.96001 A11 1.92398 0.00039 0.00019 0.00186 0.00205 1.92603 A12 1.92090 -0.00070 -0.00053 -0.00339 -0.00393 1.91698 A13 1.85071 0.00048 -0.00049 0.00446 0.00396 1.85467 A14 1.93918 0.00015 0.00137 -0.00015 0.00122 1.94040 A15 1.90771 0.00000 -0.00063 0.00163 0.00099 1.90870 A16 1.91931 -0.00030 0.00000 -0.00420 -0.00420 1.91511 A17 1.88858 0.00010 -0.00075 -0.00084 -0.00159 1.88698 A18 1.99857 0.00008 0.00005 0.00101 0.00105 1.99962 A19 1.88281 0.00024 0.00138 0.00355 0.00493 1.88774 A20 1.88893 0.00000 -0.00111 0.00076 -0.00035 1.88858 A21 1.88295 -0.00011 -0.00016 -0.00058 -0.00073 1.88222 A22 1.91874 -0.00032 0.00057 -0.00398 -0.00341 1.91533 A23 1.37925 -0.01120 0.00061 0.00717 0.00576 1.38501 D1 1.72712 -0.00252 0.00338 0.00386 0.00676 1.73387 D2 3.13717 0.00095 -0.00232 -0.00341 -0.00556 3.13161 D3 0.01922 0.00125 0.00087 -0.00694 -0.00575 0.01347 D4 2.73541 0.00008 -0.01035 -0.05116 -0.06105 2.67435 D5 0.26127 -0.00002 -0.02264 -0.08171 -0.10492 0.15635 D6 0.77898 0.00039 -0.01058 -0.05468 -0.06471 0.71427 D7 -1.69516 0.00029 -0.02287 -0.08523 -0.10857 -1.80373 D8 -1.44186 0.00045 -0.01146 -0.04814 -0.05908 -1.50094 D9 2.36719 0.00035 -0.02375 -0.07869 -0.10295 2.26425 D10 0.54806 0.00003 -0.02911 0.05850 0.02939 0.57745 D11 2.69309 0.00001 -0.02762 0.05727 0.02964 2.72274 D12 -1.51493 -0.00044 -0.02819 0.05304 0.02484 -1.49009 D13 1.99372 0.00120 -0.03199 0.06733 0.03555 2.02926 D14 -2.14444 0.00118 -0.03050 0.06610 0.03581 -2.10863 D15 -0.06928 0.00072 -0.03107 0.06187 0.03100 -0.03827 D16 -2.61920 -0.00028 -0.03260 0.06246 0.02966 -2.58953 D17 -0.47416 -0.00030 -0.03111 0.06123 0.02992 -0.44424 D18 1.60100 -0.00076 -0.03168 0.05700 0.02512 1.62612 D19 1.42022 0.00232 0.00805 0.04228 0.05038 1.47060 D20 -0.16007 0.00432 0.00765 0.02526 0.03334 -0.12673 D21 -1.69351 0.00266 0.01184 0.03795 0.05004 -1.64348 D22 1.74720 0.00028 0.03258 0.01395 0.04584 1.79304 D23 -2.42784 0.00041 0.03064 0.01498 0.04492 -2.38291 D24 -0.28565 0.00023 0.03244 0.01319 0.04493 -0.24072 D25 -0.94293 -0.00045 0.00931 -0.03400 -0.02400 -0.96693 D26 1.16521 -0.00033 0.00737 -0.03297 -0.02492 1.14030 D27 -2.97579 -0.00050 0.00916 -0.03476 -0.02490 -3.00069 Item Value Threshold Converged? Maximum Force 0.001780 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.188669 0.001800 NO RMS Displacement 0.067764 0.001200 NO Predicted change in Energy=-2.490485D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418757 0.648872 -0.248116 2 8 0 -0.699176 1.401887 0.635411 3 7 0 1.299165 -1.001511 -0.763637 4 1 0 1.666252 -1.896020 -1.045447 5 6 0 -1.845743 -0.646321 0.356813 6 1 0 -2.034963 -0.523404 1.412074 7 1 0 -2.719153 -1.018953 -0.154864 8 1 0 -1.019195 -1.333486 0.217631 9 6 0 2.087768 -0.389882 0.332827 10 1 0 2.128859 -1.096675 1.153139 11 1 0 3.107055 -0.123250 0.062558 12 1 0 1.561854 0.485095 0.677014 13 8 0 -1.620713 1.036014 -1.367766 14 1 0 1.304449 -0.299418 -1.715879 15 1 0 -0.419697 2.235965 0.229591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.365814 0.000000 3 N 3.221277 3.424474 0.000000 4 H 4.077928 4.392804 1.007132 0.000000 5 C 1.491905 2.363766 3.357382 3.982737 0.000000 6 H 2.123716 2.468659 4.009827 4.649998 1.079115 7 H 2.116924 3.250432 4.064208 4.560062 1.078663 8 H 2.075166 2.785538 2.539269 3.020503 1.083858 9 C 3.703002 3.327019 1.482639 2.084650 3.941934 10 H 4.194762 3.809020 2.090808 2.384688 4.078531 11 H 4.601703 4.140241 2.173110 2.538957 4.989028 12 H 3.125177 2.440184 2.086739 2.940659 3.604768 13 O 1.201783 2.235131 3.611394 4.416429 2.419724 14 H 3.235651 3.526687 1.183101 1.769044 3.786833 15 H 1.935249 0.968754 3.797662 4.801063 3.218286 6 7 8 9 10 6 H 0.000000 7 H 1.780162 0.000000 8 H 1.764855 1.768486 0.000000 9 C 4.263744 4.872377 3.249135 0.000000 10 H 4.211069 5.021965 3.292643 1.083584 0.000000 11 H 5.331198 5.898666 4.302866 1.087697 1.758917 12 H 3.807162 4.613156 3.190625 1.077328 1.746478 13 O 3.214172 2.626898 2.913733 4.321808 4.996260 14 H 4.581041 4.375372 3.194852 2.195215 3.089747 15 H 3.409027 4.003722 3.619464 3.632233 4.295878 11 12 13 14 15 11 H 0.000000 12 H 1.770673 0.000000 13 O 5.073609 3.822744 0.000000 14 H 2.538358 2.531335 3.234368 0.000000 15 H 4.246384 2.681843 2.331066 3.631212 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.269970 -0.065094 0.062888 2 8 0 -0.825393 -1.207457 -0.539446 3 7 0 1.831286 0.669679 0.530807 4 1 0 2.476662 1.433299 0.652009 5 6 0 -1.193733 1.105474 -0.858925 6 1 0 -1.373113 0.794197 -1.876480 7 1 0 -1.900900 1.859861 -0.551799 8 1 0 -0.185186 1.493319 -0.774314 9 6 0 2.398103 -0.419473 -0.300268 10 1 0 2.715218 0.007334 -1.244423 11 1 0 3.248708 -0.931485 0.144028 12 1 0 1.613273 -1.128390 -0.505483 13 8 0 -1.637521 -0.073441 1.207056 14 1 0 1.554138 0.264578 1.607288 15 1 0 -0.870894 -1.958733 0.070470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5119802 1.7302426 1.6689005 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 245.7770772386 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.38D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999635 0.026491 -0.004714 0.002222 Ang= 3.09 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.205464684 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130508 -0.000166860 -0.000847221 2 8 -0.000202435 0.000768613 0.001231843 3 7 -0.000938562 0.055755612 -0.073517281 4 1 0.000882764 0.000311277 -0.002013802 5 6 0.001094207 -0.000376290 0.001420963 6 1 -0.000319025 -0.000074851 -0.000058668 7 1 -0.000067601 -0.000124036 -0.000423655 8 1 -0.000069420 0.000116603 -0.000020159 9 6 0.001565705 -0.000739207 0.001243211 10 1 0.000028130 0.000290748 0.000156625 11 1 -0.000150378 0.000059248 -0.000114231 12 1 -0.000113548 -0.000183519 0.000024003 13 8 -0.000717194 0.000823202 -0.001684748 14 1 -0.001006726 -0.056692231 0.074554219 15 1 -0.000116425 0.000231692 0.000048902 ------------------------------------------------------------------- Cartesian Forces: Max 0.074554219 RMS 0.019611835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091274663 RMS 0.011474632 Search for a local minimum. Step number 24 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 21 23 24 DE= -3.01D-04 DEPred=-2.49D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 2.0126D+00 8.8813D-01 Trust test= 1.21D+00 RLast= 2.96D-01 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= -1 1 1 0 Eigenvalues --- 0.00145 0.00215 0.00394 0.00593 0.01186 Eigenvalues --- 0.01416 0.02953 0.05251 0.05631 0.06123 Eigenvalues --- 0.07319 0.08055 0.08994 0.09405 0.13297 Eigenvalues --- 0.14835 0.15862 0.16781 0.17072 0.17325 Eigenvalues --- 0.18357 0.20789 0.21893 0.23274 0.26929 Eigenvalues --- 0.32393 0.34729 0.35689 0.35957 0.36114 Eigenvalues --- 0.36289 0.36589 0.38059 0.46705 0.49339 Eigenvalues --- 0.55004 1.12734 1.495721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 RFO step: Lambda=-3.56941008D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.63797 -0.63797 Iteration 1 RMS(Cart)= 0.07750418 RMS(Int)= 0.00299247 Iteration 2 RMS(Cart)= 0.00349868 RMS(Int)= 0.00079419 Iteration 3 RMS(Cart)= 0.00000651 RMS(Int)= 0.00079417 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00079417 Iteration 1 RMS(Cart)= 0.00006195 RMS(Int)= 0.00000943 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000953 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58101 0.00121 -0.00276 -0.00099 -0.00375 2.57727 R2 6.08733 0.00017 0.06538 0.07873 0.14399 6.23132 R3 2.81929 0.00059 -0.00209 0.00112 -0.00097 2.81832 R4 2.27104 0.00023 -0.00044 -0.00071 -0.00168 2.26936 R5 1.83068 0.00015 -0.00013 0.00031 0.00018 1.83085 R6 1.90320 0.00061 0.00000 0.00280 0.00280 1.90600 R7 2.80178 0.00144 -0.00096 0.00358 0.00262 2.80440 R8 2.23574 -0.09127 0.00000 0.00000 0.00000 2.23574 R9 2.03923 -0.00001 -0.00020 0.00043 0.00022 2.03945 R10 2.03838 0.00030 -0.00110 -0.00038 -0.00147 2.03690 R11 2.04820 -0.00012 0.00210 0.00084 0.00294 2.05113 R12 2.04768 -0.00007 -0.00011 0.00041 0.00031 2.04798 R13 2.05545 -0.00010 0.00066 0.00002 0.00067 2.05612 R14 2.03585 -0.00009 0.00017 -0.00058 -0.00040 2.03545 R15 6.11207 0.00038 -0.02871 0.03538 0.00680 6.11886 A1 1.51223 -0.00039 0.00774 0.01410 0.02188 1.53411 A2 1.94671 -0.00029 0.00237 -0.00612 -0.00347 1.94324 A3 2.11018 0.00065 0.00008 0.00131 0.00129 2.11147 A4 1.43194 0.00374 -0.00990 -0.01967 -0.02872 1.40322 A5 1.72919 -0.00371 0.00289 0.00153 0.00333 1.73252 A6 2.22601 -0.00037 -0.00245 0.00471 0.00206 2.22807 A7 1.93445 0.00009 0.00101 0.00033 0.00134 1.93579 A8 2.51046 0.00007 0.04877 0.03484 0.08433 2.59479 A9 1.69015 0.00138 -0.02304 -0.00500 -0.02984 1.66032 A10 1.96001 -0.00120 -0.00499 -0.01489 -0.02229 1.93772 A11 1.92603 0.00032 0.00131 0.00433 0.00563 1.93166 A12 1.91698 -0.00031 -0.00250 -0.00650 -0.00900 1.90798 A13 1.85467 -0.00009 0.00253 0.00060 0.00310 1.85778 A14 1.94040 0.00000 0.00078 0.00241 0.00320 1.94360 A15 1.90870 0.00005 0.00063 0.00180 0.00239 1.91109 A16 1.91511 0.00002 -0.00268 -0.00274 -0.00543 1.90969 A17 1.88698 0.00049 -0.00102 0.00089 -0.00013 1.88686 A18 1.99962 -0.00017 0.00067 0.00162 0.00229 2.00192 A19 1.88774 -0.00022 0.00314 0.00013 0.00327 1.89101 A20 1.88858 -0.00001 -0.00022 0.00067 0.00044 1.88903 A21 1.88222 -0.00021 -0.00047 -0.00429 -0.00476 1.87746 A22 1.91533 0.00011 -0.00218 0.00058 -0.00161 1.91372 A23 1.38501 -0.01031 0.00368 0.00398 0.00452 1.38954 D1 1.73387 -0.00270 0.00431 0.02141 0.02505 1.75892 D2 3.13161 0.00122 -0.00355 0.00670 0.00335 3.13496 D3 0.01347 0.00184 -0.00367 0.01118 0.00798 0.02145 D4 2.67435 0.00043 -0.03895 -0.01857 -0.05679 2.61756 D5 0.15635 0.00007 -0.06693 -0.03920 -0.10721 0.04914 D6 0.71427 0.00111 -0.04128 -0.01225 -0.05247 0.66180 D7 -1.80373 0.00074 -0.06926 -0.03288 -0.10288 -1.90661 D8 -1.50094 0.00092 -0.03769 -0.01508 -0.05185 -1.55279 D9 2.26425 0.00056 -0.06568 -0.03571 -0.10227 2.16198 D10 0.57745 0.00001 0.01875 0.03710 0.05582 0.63326 D11 2.72274 0.00002 0.01891 0.03865 0.05751 2.78025 D12 -1.49009 -0.00017 0.01585 0.03230 0.04810 -1.44199 D13 2.02926 0.00118 0.02268 0.04549 0.06857 2.09783 D14 -2.10863 0.00119 0.02284 0.04704 0.07026 -2.03837 D15 -0.03827 0.00100 0.01978 0.04069 0.06085 0.02258 D16 -2.58953 -0.00065 0.01892 0.03218 0.05078 -2.53875 D17 -0.44424 -0.00063 0.01909 0.03373 0.05247 -0.39177 D18 1.62612 -0.00082 0.01603 0.02739 0.04306 1.66918 D19 1.47060 0.00335 0.03214 0.03671 0.06881 1.53941 D20 -0.12673 0.00593 0.02127 0.01894 0.04072 -0.08601 D21 -1.64348 0.00407 0.03192 0.04213 0.07434 -1.56913 D22 1.79304 0.00015 0.02924 0.04932 0.07711 1.87015 D23 -2.38291 0.00039 0.02866 0.05188 0.07909 -2.30383 D24 -0.24072 0.00025 0.02867 0.05384 0.08106 -0.15966 D25 -0.96693 -0.00028 -0.01531 0.01623 0.00237 -0.96456 D26 1.14030 -0.00005 -0.01590 0.01879 0.00434 1.14464 D27 -3.00069 -0.00018 -0.01589 0.02075 0.00631 -2.99438 Item Value Threshold Converged? Maximum Force 0.003495 0.000450 NO RMS Force 0.000869 0.000300 NO Maximum Displacement 0.233444 0.001800 NO RMS Displacement 0.078179 0.001200 NO Predicted change in Energy=-2.553679D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427846 0.680456 -0.227632 2 8 0 -0.731618 1.406557 0.693281 3 7 0 1.314296 -1.079560 -0.733922 4 1 0 1.739484 -1.958242 -0.987759 5 6 0 -1.866252 -0.630023 0.333344 6 1 0 -2.134744 -0.528518 1.373706 7 1 0 -2.689679 -1.009823 -0.249369 8 1 0 -1.019030 -1.302296 0.241775 9 6 0 2.113467 -0.381438 0.303521 10 1 0 2.236461 -1.054786 1.143749 11 1 0 3.100526 -0.060174 -0.022614 12 1 0 1.551192 0.469949 0.648721 13 8 0 -1.599207 1.096091 -1.341199 14 1 0 1.235793 -0.422952 -1.714957 15 1 0 -0.444838 2.253674 0.320703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.363831 0.000000 3 N 3.297473 3.521853 0.000000 4 H 4.191956 4.500457 1.008613 0.000000 5 C 1.491392 2.358942 3.384823 4.063350 0.000000 6 H 2.127347 2.485208 4.079414 4.757128 1.079233 7 H 2.109440 3.249843 4.033791 4.589357 1.077884 8 H 2.078167 2.761222 2.538898 3.090536 1.085414 9 C 3.735055 3.382802 1.484027 2.072095 3.987587 10 H 4.280058 3.882090 2.092044 2.367814 4.203503 11 H 4.593116 4.165230 2.176172 2.527173 5.012018 12 H 3.112390 2.467882 2.090167 2.934217 3.603932 13 O 1.200895 2.233429 3.686562 4.538802 2.419685 14 H 3.244166 3.607966 1.183101 1.771902 3.723050 15 H 1.934422 0.968847 3.913724 4.921744 3.215009 6 7 8 9 10 6 H 0.000000 7 H 1.781566 0.000000 8 H 1.767715 1.765739 0.000000 9 C 4.383404 4.875527 3.265628 0.000000 10 H 4.408772 5.119537 3.387187 1.083747 0.000000 11 H 5.438484 5.871944 4.310859 1.088054 1.759620 12 H 3.886987 4.580532 3.148412 1.077115 1.743406 13 O 3.208873 2.610765 2.931668 4.321127 5.051097 14 H 4.572910 4.231040 3.112278 2.201429 3.093986 15 H 3.421285 4.001837 3.602894 3.672742 4.337358 11 12 13 14 15 11 H 0.000000 12 H 1.769791 0.000000 13 O 5.016284 3.778471 0.000000 14 H 2.544182 2.546315 3.237964 0.000000 15 H 4.247513 2.696925 2.331197 3.759356 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.288296 -0.057435 0.072565 2 8 0 -0.884296 -1.211760 -0.531052 3 7 0 1.894826 0.714947 0.452683 4 1 0 2.606389 1.426381 0.522251 5 6 0 -1.200607 1.102511 -0.860754 6 1 0 -1.461267 0.804361 -1.864700 7 1 0 -1.841494 1.893830 -0.507326 8 1 0 -0.168322 1.437214 -0.838733 9 6 0 2.407758 -0.483503 -0.256510 10 1 0 2.790557 -0.166829 -1.219676 11 1 0 3.199349 -1.016822 0.265808 12 1 0 1.581057 -1.149629 -0.438218 13 8 0 -1.628341 -0.048390 1.224275 14 1 0 1.555988 0.438495 1.551997 15 1 0 -0.938082 -1.959867 0.082224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4819403 1.6982072 1.6239361 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 244.7316021971 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.37D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999852 0.015140 -0.003986 0.007121 Ang= 1.97 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320794. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.205732893 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000205594 -0.001404104 0.001326045 2 8 0.000979267 0.002015511 0.002042832 3 7 -0.005219498 0.049958125 -0.074147508 4 1 -0.001230019 0.000730887 -0.003401323 5 6 0.001537093 -0.001523429 -0.000295011 6 1 -0.000111131 0.000280513 -0.000208975 7 1 -0.000947922 -0.000728221 0.000046841 8 1 -0.000315914 0.000651905 0.000156613 9 6 0.000739673 0.000885723 0.001653479 10 1 0.000064909 -0.000020489 -0.000286773 11 1 -0.000489958 -0.000173862 -0.000265837 12 1 -0.000472199 0.000492562 -0.000244989 13 8 -0.000969839 0.001287460 -0.003721087 14 1 0.006241524 -0.052704885 0.077141161 15 1 -0.000011580 0.000252303 0.000204533 ------------------------------------------------------------------- Cartesian Forces: Max 0.077141161 RMS 0.019346816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091378326 RMS 0.011486126 Search for a local minimum. Step number 25 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 DE= -2.68D-04 DEPred=-2.55D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 2.0126D+00 1.0933D+00 Trust test= 1.05D+00 RLast= 3.64D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00153 0.00213 0.00384 0.00586 0.01180 Eigenvalues --- 0.01240 0.02971 0.05123 0.05628 0.06019 Eigenvalues --- 0.07360 0.08054 0.08662 0.09550 0.13219 Eigenvalues --- 0.14887 0.16083 0.16971 0.17106 0.17747 Eigenvalues --- 0.18333 0.20764 0.21895 0.23292 0.28591 Eigenvalues --- 0.32414 0.34672 0.35697 0.35970 0.36107 Eigenvalues --- 0.36321 0.36755 0.38440 0.47607 0.49126 Eigenvalues --- 0.54979 1.14750 1.452731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 RFO step: Lambda=-3.43666753D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.14699 -0.08776 -0.05923 Iteration 1 RMS(Cart)= 0.03808851 RMS(Int)= 0.00079554 Iteration 2 RMS(Cart)= 0.00096963 RMS(Int)= 0.00037360 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00037360 Iteration 1 RMS(Cart)= 0.00002159 RMS(Int)= 0.00000329 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57727 0.00322 -0.00081 0.00254 0.00173 2.57900 R2 6.23132 -0.00093 0.02724 0.03270 0.05989 6.29121 R3 2.81832 0.00100 -0.00034 0.00157 0.00123 2.81956 R4 2.26936 0.00205 -0.00029 0.00206 0.00159 2.27095 R5 1.83085 0.00014 0.00001 0.00007 0.00008 1.83094 R6 1.90600 -0.00030 0.00041 0.00028 0.00069 1.90670 R7 2.80440 0.00107 0.00030 0.00404 0.00433 2.80874 R8 2.23574 -0.09138 0.00000 0.00000 0.00000 2.23574 R9 2.03945 -0.00015 0.00001 -0.00032 -0.00031 2.03915 R10 2.03690 0.00096 -0.00032 0.00124 0.00092 2.03782 R11 2.05113 -0.00066 0.00063 -0.00055 0.00008 2.05121 R12 2.04798 -0.00020 0.00004 -0.00090 -0.00086 2.04712 R13 2.05612 -0.00042 0.00016 -0.00098 -0.00082 2.05530 R14 2.03545 0.00056 -0.00004 0.00167 0.00163 2.03708 R15 6.11886 0.00093 -0.00167 -0.00706 -0.00868 6.11018 A1 1.53411 0.00062 0.00393 0.01161 0.01558 1.54969 A2 1.94324 0.00026 -0.00029 0.00207 0.00192 1.94516 A3 2.11147 0.00044 0.00020 0.00048 0.00062 2.11209 A4 1.40322 0.00270 -0.00514 -0.01471 -0.01958 1.38363 A5 1.73252 -0.00390 0.00076 0.00218 0.00252 1.73504 A6 2.22807 -0.00072 0.00007 -0.00260 -0.00261 2.22546 A7 1.93579 0.00043 0.00029 0.00138 0.00167 1.93746 A8 2.59479 -0.00071 0.01692 0.02058 0.03770 2.63249 A9 1.66032 -0.00105 -0.00652 -0.01014 -0.01768 1.64263 A10 1.93772 0.00193 -0.00374 0.00504 0.00001 1.93772 A11 1.93166 -0.00060 0.00095 -0.00265 -0.00170 1.92996 A12 1.90798 0.00113 -0.00156 0.00325 0.00169 1.90967 A13 1.85778 -0.00039 0.00069 0.00001 0.00069 1.85847 A14 1.94360 -0.00036 0.00054 -0.00106 -0.00051 1.94308 A15 1.91109 0.00025 0.00041 0.00088 0.00128 1.91237 A16 1.90969 -0.00004 -0.00105 -0.00036 -0.00141 1.90828 A17 1.88686 0.00008 -0.00011 0.00047 0.00036 1.88722 A18 2.00192 -0.00053 0.00040 -0.00210 -0.00170 2.00021 A19 1.89101 -0.00044 0.00077 -0.00300 -0.00223 1.88877 A20 1.88903 0.00024 0.00004 0.00227 0.00232 1.89134 A21 1.87746 0.00040 -0.00074 0.00363 0.00289 1.88035 A22 1.91372 0.00030 -0.00044 -0.00084 -0.00129 1.91243 A23 1.38954 -0.01130 0.00101 -0.00136 -0.00144 1.38809 D1 1.75892 -0.00233 0.00408 0.01113 0.01498 1.77390 D2 3.13496 0.00081 0.00016 -0.00028 -0.00005 3.13490 D3 0.02145 0.00183 0.00083 0.00156 0.00256 0.02402 D4 2.61756 0.00080 -0.01196 0.00301 -0.00861 2.60894 D5 0.04914 -0.00038 -0.02197 -0.03739 -0.05991 -0.01077 D6 0.66180 0.00096 -0.01155 0.00160 -0.00941 0.65239 D7 -1.90661 -0.00022 -0.02155 -0.03880 -0.06071 -1.96732 D8 -1.55279 0.00113 -0.01112 0.00557 -0.00510 -1.55789 D9 2.16198 -0.00004 -0.02113 -0.03483 -0.05640 2.10558 D10 0.63326 -0.00025 0.00995 -0.00231 0.00763 0.64089 D11 2.78025 -0.00032 0.01021 -0.00320 0.00700 2.78725 D12 -1.44199 0.00001 0.00854 -0.00193 0.00661 -1.43538 D13 2.09783 0.00149 0.01218 0.00390 0.01621 2.11404 D14 -2.03837 0.00141 0.01245 0.00301 0.01558 -2.02279 D15 0.02258 0.00174 0.01078 0.00429 0.01519 0.03777 D16 -2.53875 -0.00132 0.00922 -0.00424 0.00487 -2.53388 D17 -0.39177 -0.00140 0.00949 -0.00513 0.00424 -0.38753 D18 1.66918 -0.00107 0.00782 -0.00386 0.00385 1.67303 D19 1.53941 0.00162 0.01310 0.02640 0.03948 1.57889 D20 -0.08601 0.00318 0.00796 0.01125 0.01936 -0.06665 D21 -1.56913 0.00280 0.01389 0.02848 0.04246 -1.52667 D22 1.87015 0.00009 0.01405 0.01599 0.02929 1.89944 D23 -2.30383 0.00011 0.01429 0.01788 0.03141 -2.27242 D24 -0.15966 -0.00020 0.01458 0.01305 0.02687 -0.13279 D25 -0.96456 0.00011 -0.00107 -0.01394 -0.01426 -0.97882 D26 1.14464 0.00014 -0.00084 -0.01206 -0.01214 1.13250 D27 -2.99438 -0.00017 -0.00055 -0.01688 -0.01667 -3.01105 Item Value Threshold Converged? Maximum Force 0.003909 0.000450 NO RMS Force 0.000888 0.000300 NO Maximum Displacement 0.116972 0.001800 NO RMS Displacement 0.038326 0.001200 NO Predicted change in Energy=-1.063686D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427177 0.695913 -0.216707 2 8 0 -0.748095 1.411875 0.726047 3 7 0 1.317501 -1.122185 -0.711291 4 1 0 1.765612 -1.991223 -0.960309 5 6 0 -1.869849 -0.625642 0.315957 6 1 0 -2.162477 -0.538676 1.350945 7 1 0 -2.677960 -1.003801 -0.289711 8 1 0 -1.016973 -1.292049 0.234008 9 6 0 2.122220 -0.375222 0.290520 10 1 0 2.279773 -1.021212 1.145733 11 1 0 3.092295 -0.038511 -0.067944 12 1 0 1.545214 0.473012 0.621574 13 8 0 -1.581226 1.125568 -1.328386 14 1 0 1.197716 -0.484851 -1.700828 15 1 0 -0.458569 2.265917 0.371739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.364749 0.000000 3 N 3.329167 3.571287 0.000000 4 H 4.238814 4.554513 1.008980 0.000000 5 C 1.492045 2.361775 3.385410 4.087816 0.000000 6 H 2.126595 2.489101 4.086998 4.783479 1.079071 7 H 2.111591 3.254479 4.019385 4.601090 1.078369 8 H 2.079280 2.761450 2.524325 3.107735 1.085455 9 C 3.742035 3.409121 1.486321 2.074415 3.999996 10 H 4.306534 3.906921 2.093968 2.375015 4.250220 11 H 4.581171 4.181224 2.176726 2.523784 5.011484 12 H 3.096370 2.480251 2.091180 2.936559 3.600430 13 O 1.201735 2.235347 3.719653 4.588158 2.419484 14 H 3.238345 3.643278 1.183101 1.772014 3.673854 15 H 1.936331 0.968890 3.975753 4.984433 3.218064 6 7 8 9 10 6 H 0.000000 7 H 1.781520 0.000000 8 H 1.768417 1.765289 0.000000 9 C 4.416995 4.875808 3.270825 0.000000 10 H 4.473090 5.161387 3.431199 1.083289 0.000000 11 H 5.465898 5.854639 4.306810 1.087620 1.760371 12 H 3.911837 4.565809 3.135355 1.077976 1.745573 13 O 3.207238 2.610725 2.933314 4.311466 5.063324 14 H 4.539506 4.157093 3.049592 2.198225 3.092158 15 H 3.424600 4.006777 3.604151 3.693600 4.347735 11 12 13 14 15 11 H 0.000000 12 H 1.769336 0.000000 13 O 4.978513 3.742032 0.000000 14 H 2.540661 2.536101 3.233370 0.000000 15 H 4.255860 2.700384 2.334776 3.821719 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.294097 -0.053168 0.075572 2 8 0 -0.917012 -1.212427 -0.537993 3 7 0 1.923462 0.732514 0.412270 4 1 0 2.661471 1.417994 0.471432 5 6 0 -1.194395 1.112018 -0.851035 6 1 0 -1.477593 0.825787 -1.852167 7 1 0 -1.811777 1.916160 -0.483510 8 1 0 -0.154849 1.424239 -0.842463 9 6 0 2.406328 -0.516558 -0.232563 10 1 0 2.813053 -0.259395 -1.203108 11 1 0 3.170163 -1.049871 0.328730 12 1 0 1.558474 -1.162761 -0.392561 13 8 0 -1.620994 -0.042592 1.231943 14 1 0 1.552303 0.510245 1.513435 15 1 0 -0.978447 -1.963592 0.070879 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4575603 1.6894299 1.6062660 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 244.2506026526 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.38D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.004211 -0.001528 0.004271 Ang= 0.71 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320808. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.205885434 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145038 -0.000968783 0.000121069 2 8 0.000582629 0.001142091 0.001513469 3 7 -0.007642852 0.049316093 -0.074306521 4 1 -0.001394030 0.000799131 -0.003169570 5 6 0.001580414 -0.001097831 -0.000166315 6 1 -0.000064400 0.000083899 0.000005920 7 1 -0.000685021 -0.000261460 0.000100017 8 1 -0.000122016 0.000512796 0.000294129 9 6 -0.000467153 0.000826418 0.000801260 10 1 0.000075939 0.000002013 -0.000066930 11 1 -0.000226216 -0.000219273 -0.000200384 12 1 -0.000219454 -0.000098359 -0.000042244 13 8 -0.000484125 0.001142872 -0.002389719 14 1 0.009374407 -0.051347139 0.077431878 15 1 -0.000163084 0.000167530 0.000073941 ------------------------------------------------------------------- Cartesian Forces: Max 0.077431878 RMS 0.019300724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091109836 RMS 0.011444302 Search for a local minimum. Step number 26 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 DE= -1.53D-04 DEPred=-1.06D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 2.0126D+00 4.7302D-01 Trust test= 1.43D+00 RLast= 1.58D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00155 0.00222 0.00441 0.00609 0.00955 Eigenvalues --- 0.01249 0.02960 0.04529 0.05618 0.05865 Eigenvalues --- 0.07375 0.07809 0.08157 0.09553 0.12869 Eigenvalues --- 0.14834 0.15638 0.16958 0.17215 0.17347 Eigenvalues --- 0.18322 0.20786 0.21846 0.23327 0.28180 Eigenvalues --- 0.32519 0.35139 0.35684 0.35973 0.36218 Eigenvalues --- 0.36367 0.36819 0.38909 0.44817 0.49291 Eigenvalues --- 0.54940 1.07479 1.424261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 RFO step: Lambda=-3.45089772D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.36751 -1.14049 -1.23879 1.01176 Iteration 1 RMS(Cart)= 0.02811570 RMS(Int)= 0.00149345 Iteration 2 RMS(Cart)= 0.00042254 RMS(Int)= 0.00147338 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00147338 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00147338 Iteration 1 RMS(Cart)= 0.00011184 RMS(Int)= 0.00001694 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00001711 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57900 0.00199 0.00589 -0.00104 0.00485 2.58385 R2 6.29121 -0.00126 0.01090 0.02012 0.03128 6.32249 R3 2.81956 0.00055 0.00478 -0.00084 0.00394 2.82349 R4 2.27095 0.00072 0.00249 -0.00084 0.00261 2.27356 R5 1.83094 0.00007 0.00036 -0.00017 0.00019 1.83113 R6 1.90670 -0.00053 0.00158 -0.00099 0.00059 1.90729 R7 2.80874 0.00014 0.00805 -0.00472 0.00333 2.81207 R8 2.23574 -0.09111 0.00000 0.00000 0.00000 2.23574 R9 2.03915 0.00003 -0.00005 0.00021 0.00016 2.03931 R10 2.03782 0.00055 0.00266 -0.00093 0.00173 2.03956 R11 2.05121 -0.00043 -0.00256 0.00123 -0.00133 2.04988 R12 2.04712 -0.00004 -0.00094 0.00038 -0.00057 2.04655 R13 2.05530 -0.00020 -0.00201 0.00064 -0.00137 2.05394 R14 2.03708 0.00003 0.00186 -0.00079 0.00107 2.03815 R15 6.11018 0.00112 0.03520 -0.00159 0.03335 6.14353 A1 1.54969 0.00024 0.01399 0.00291 0.01652 1.56621 A2 1.94516 -0.00013 -0.00193 -0.00158 -0.00369 1.94147 A3 2.11209 0.00055 0.00101 -0.00049 0.00043 2.11252 A4 1.38363 0.00296 -0.01760 -0.01409 -0.03308 1.35056 A5 1.73504 -0.00392 -0.00038 0.00639 0.00816 1.74320 A6 2.22546 -0.00045 0.00079 0.00193 0.00294 2.22840 A7 1.93746 0.00006 0.00099 -0.00037 0.00062 1.93808 A8 2.63249 -0.00073 -0.00664 0.00570 -0.00223 2.63026 A9 1.64263 -0.00109 0.00558 -0.00962 -0.00112 1.64152 A10 1.93772 0.00186 0.00286 0.00931 0.01607 1.95379 A11 1.92996 -0.00025 -0.00312 0.00154 -0.00157 1.92839 A12 1.90967 0.00057 0.00424 -0.00175 0.00249 1.91216 A13 1.85847 -0.00030 -0.00236 0.00207 -0.00027 1.85820 A14 1.94308 -0.00025 -0.00121 -0.00199 -0.00321 1.93988 A15 1.91237 0.00006 0.00129 -0.00058 0.00075 1.91312 A16 1.90828 0.00018 0.00110 0.00090 0.00198 1.91026 A17 1.88722 0.00013 0.00208 -0.00166 0.00041 1.88763 A18 2.00021 -0.00041 -0.00288 0.00110 -0.00179 1.99843 A19 1.88877 -0.00021 -0.00730 0.00248 -0.00483 1.88394 A20 1.89134 0.00011 0.00362 -0.00196 0.00166 1.89300 A21 1.88035 0.00009 0.00361 -0.00062 0.00300 1.88334 A22 1.91243 0.00032 0.00133 0.00053 0.00185 1.91429 A23 1.38809 -0.01095 -0.00678 -0.00684 -0.00793 1.38016 D1 1.77390 -0.00243 0.01933 0.00497 0.02564 1.79954 D2 3.13490 0.00088 0.00631 -0.00890 -0.00299 3.13192 D3 0.02402 0.00196 0.01114 -0.00424 0.00596 0.02998 D4 2.60894 0.00065 0.03710 0.01449 0.04997 2.65892 D5 -0.01077 -0.00008 -0.00012 -0.00418 -0.00254 -0.01331 D6 0.65239 0.00113 0.04068 0.01532 0.05430 0.70669 D7 -1.96732 0.00041 0.00347 -0.00335 0.00179 -1.96553 D8 -1.55789 0.00096 0.04103 0.01500 0.05429 -1.50360 D9 2.10558 0.00023 0.00381 -0.00367 0.00177 2.10736 D10 0.64089 -0.00016 -0.00663 0.01082 0.00423 0.64511 D11 2.78725 -0.00026 -0.00737 0.00816 0.00083 2.78808 D12 -1.43538 0.00008 -0.00518 0.00946 0.00434 -1.43105 D13 2.11404 0.00136 0.00177 0.00856 0.00969 2.12373 D14 -2.02279 0.00126 0.00103 0.00589 0.00629 -2.01649 D15 0.03777 0.00160 0.00322 0.00719 0.00980 0.04757 D16 -2.53388 -0.00130 -0.01183 0.00573 -0.00553 -2.53941 D17 -0.38753 -0.00140 -0.01256 0.00306 -0.00892 -0.39645 D18 1.67303 -0.00106 -0.01038 0.00436 -0.00542 1.66761 D19 1.57889 0.00189 0.01864 0.01036 0.02912 1.60801 D20 -0.06665 0.00390 0.00199 0.00308 0.00435 -0.06231 D21 -1.52667 0.00314 0.02432 0.01590 0.03979 -1.48688 D22 1.89944 -0.00001 0.01119 0.01399 0.02816 1.92761 D23 -2.27242 -0.00005 0.01545 0.01098 0.02941 -2.24301 D24 -0.13279 -0.00008 0.00969 0.01429 0.02697 -0.10582 D25 -0.97882 0.00019 0.00532 0.00345 0.00578 -0.97304 D26 1.13250 0.00015 0.00959 0.00044 0.00703 1.13954 D27 -3.01105 0.00012 0.00383 0.00375 0.00459 -3.00646 Item Value Threshold Converged? Maximum Force 0.002590 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.082533 0.001800 NO RMS Displacement 0.028194 0.001200 NO Predicted change in Energy=-9.210669D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434426 0.713183 -0.220533 2 8 0 -0.769998 1.440886 0.727377 3 7 0 1.311309 -1.136728 -0.702825 4 1 0 1.752447 -2.003822 -0.971557 5 6 0 -1.843159 -0.622260 0.310454 6 1 0 -2.138684 -0.542947 1.345324 7 1 0 -2.643496 -1.021696 -0.293509 8 1 0 -0.973298 -1.265138 0.228416 9 6 0 2.119319 -0.388541 0.298036 10 1 0 2.295000 -1.040183 1.145010 11 1 0 3.079366 -0.036289 -0.070168 12 1 0 1.532030 0.448907 0.640119 13 8 0 -1.592629 1.141822 -1.333515 14 1 0 1.182923 -0.511070 -1.698715 15 1 0 -0.498699 2.302791 0.377433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367315 0.000000 3 N 3.345720 3.608520 0.000000 4 H 4.254682 4.595120 1.009293 0.000000 5 C 1.494128 2.362641 3.352921 4.059637 0.000000 6 H 2.127380 2.488122 4.055853 4.758466 1.079158 7 H 2.115887 3.258299 3.977594 4.555067 1.079286 8 H 2.080372 2.759142 2.470452 3.068432 1.084749 9 C 3.756570 3.446635 1.488081 2.087006 3.969384 10 H 4.341385 3.965392 2.095582 2.388059 4.242111 11 H 4.578061 4.199492 2.176521 2.538583 4.971870 12 H 3.100069 2.508181 2.089607 2.943122 3.556400 13 O 1.203117 2.239071 3.744651 4.606042 2.424332 14 H 3.245664 3.675589 1.183101 1.755399 3.634046 15 H 1.939073 0.968992 4.034028 5.043248 3.219936 6 7 8 9 10 6 H 0.000000 7 H 1.780395 0.000000 8 H 1.768380 1.766700 0.000000 9 C 4.387624 4.840993 3.215207 0.000000 10 H 4.465974 5.143775 3.401842 1.082989 0.000000 11 H 5.430319 5.811373 4.245387 1.086897 1.760594 12 H 3.867200 4.524307 3.063352 1.078540 1.747692 13 O 3.211355 2.620447 2.935414 4.333881 5.100774 14 H 4.505581 4.108141 2.988602 2.208815 3.098943 15 H 3.424119 4.012796 3.602440 3.755475 4.423732 11 12 13 14 15 11 H 0.000000 12 H 1.770359 0.000000 13 O 4.981117 3.760167 0.000000 14 H 2.544421 2.552171 3.251016 0.000000 15 H 4.298162 2.762201 2.339204 3.880213 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303354 -0.039640 0.072374 2 8 0 -0.957344 -1.222080 -0.520637 3 7 0 1.936971 0.725747 0.401495 4 1 0 2.677440 1.407877 0.472739 5 6 0 -1.141304 1.107088 -0.871645 6 1 0 -1.420380 0.814911 -1.872310 7 1 0 -1.733508 1.942408 -0.530480 8 1 0 -0.090774 1.376579 -0.850623 9 6 0 2.408091 -0.544108 -0.214866 10 1 0 2.845399 -0.309990 -1.177579 11 1 0 3.143348 -1.085655 0.374600 12 1 0 1.546652 -1.170284 -0.385382 13 8 0 -1.642944 -0.000190 1.225896 14 1 0 1.549938 0.544658 1.504735 15 1 0 -1.055206 -1.962616 0.096594 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4474996 1.6812647 1.5950067 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 243.8617043884 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.39D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.009499 0.003092 0.007136 Ang= 1.41 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320837. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.206085446 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000987713 -0.000703183 -0.000784659 2 8 -0.000298989 0.000276867 0.000062976 3 7 -0.008482803 0.046797619 -0.077231552 4 1 -0.000205500 0.000520575 0.000058377 5 6 0.000108121 0.000274965 -0.000386801 6 1 0.000050607 0.000180971 0.000043458 7 1 -0.000032754 0.000075304 0.000122317 8 1 0.000176078 0.000137980 -0.000021715 9 6 -0.001475672 0.000154071 -0.001294747 10 1 -0.000068562 -0.000092708 -0.000066278 11 1 0.000100691 -0.000004895 -0.000061078 12 1 0.000097266 -0.000026933 -0.000023293 13 8 -0.000501721 0.000248129 0.000602986 14 1 0.009680704 -0.047852099 0.078990834 15 1 -0.000135180 0.000013338 -0.000010825 ------------------------------------------------------------------- Cartesian Forces: Max 0.078990834 RMS 0.019354766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091149389 RMS 0.011451122 Search for a local minimum. Step number 27 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 DE= -2.00D-04 DEPred=-9.21D-05 R= 2.17D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 2.0126D+00 4.0760D-01 Trust test= 2.17D+00 RLast= 1.36D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00147 0.00179 0.00432 0.00593 0.00662 Eigenvalues --- 0.01241 0.02912 0.04845 0.05633 0.06038 Eigenvalues --- 0.06819 0.07480 0.08184 0.09785 0.11872 Eigenvalues --- 0.14801 0.15533 0.16950 0.17374 0.17847 Eigenvalues --- 0.18434 0.20894 0.21927 0.24178 0.28103 Eigenvalues --- 0.32498 0.35465 0.35649 0.35976 0.36261 Eigenvalues --- 0.36312 0.37007 0.38997 0.46242 0.50574 Eigenvalues --- 0.55081 1.08629 1.718531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-3.34837200D-04. EnCoef did 100 forward-backward iterations DidBck=F Rises=F En-DIIS coefs: 0.66645 0.19484 0.00000 0.00421 0.13450 Iteration 1 RMS(Cart)= 0.10960166 RMS(Int)= 0.00978127 Iteration 2 RMS(Cart)= 0.01254837 RMS(Int)= 0.00285462 Iteration 3 RMS(Cart)= 0.00017627 RMS(Int)= 0.00285059 Iteration 4 RMS(Cart)= 0.00000153 RMS(Int)= 0.00285059 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00285059 Iteration 1 RMS(Cart)= 0.00007450 RMS(Int)= 0.00001140 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00001153 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58385 -0.00002 -0.00076 0.00651 0.00576 2.58961 R2 6.32249 0.00063 -0.05250 0.27861 0.22586 6.54836 R3 2.82349 -0.00077 -0.00091 0.00461 0.00370 2.82719 R4 2.27356 -0.00235 -0.00076 0.00300 0.00163 2.27519 R5 1.83113 -0.00002 -0.00007 0.00083 0.00076 1.83188 R6 1.90729 -0.00055 -0.00068 0.00048 -0.00020 1.90709 R7 2.81207 -0.00169 -0.00187 0.00381 0.00194 2.81400 R8 2.23574 -0.09115 0.00000 0.00000 0.00000 2.23574 R9 2.03931 0.00004 0.00000 -0.00065 -0.00065 2.03866 R10 2.03956 -0.00007 -0.00027 0.00208 0.00181 2.04137 R11 2.04988 0.00006 -0.00042 0.00307 0.00265 2.05253 R12 2.04655 -0.00001 0.00029 -0.00095 -0.00067 2.04589 R13 2.05394 0.00011 0.00034 -0.00175 -0.00141 2.05252 R14 2.03815 -0.00008 -0.00056 0.00049 -0.00008 2.03807 R15 6.14353 -0.00061 -0.00481 -0.04197 -0.04651 6.09702 A1 1.56621 0.00191 -0.01234 0.06607 0.05366 1.61987 A2 1.94147 0.00033 0.00094 -0.00268 -0.00061 1.94086 A3 2.11252 -0.00029 -0.00042 -0.00044 -0.00156 2.11095 A4 1.35056 0.00060 0.01982 -0.11876 -0.09799 1.25256 A5 1.74320 -0.00271 -0.00414 0.02752 0.02215 1.76535 A6 2.22840 -0.00007 -0.00039 0.00198 0.00087 2.22927 A7 1.93808 -0.00011 -0.00084 0.00209 0.00126 1.93934 A8 2.63026 0.00052 -0.02647 0.15617 0.12841 2.75867 A9 1.64152 -0.00123 0.01182 -0.08429 -0.07950 1.56202 A10 1.95379 0.00081 -0.00122 0.00551 -0.00365 1.95015 A11 1.92839 -0.00027 -0.00030 -0.00051 -0.00081 1.92758 A12 1.91216 0.00013 0.00071 -0.00019 0.00052 1.91268 A13 1.85820 -0.00026 -0.00097 0.00137 0.00040 1.85860 A14 1.93988 0.00007 0.00053 -0.00303 -0.00250 1.93738 A15 1.91312 0.00017 -0.00089 0.00225 0.00137 1.91449 A16 1.91026 0.00016 0.00085 0.00032 0.00117 1.91143 A17 1.88763 -0.00020 0.00004 -0.00010 -0.00006 1.88758 A18 1.99843 -0.00004 0.00037 -0.00440 -0.00404 1.99439 A19 1.88394 0.00012 0.00080 -0.00496 -0.00416 1.87978 A20 1.89300 0.00008 -0.00089 0.00294 0.00204 1.89505 A21 1.88334 0.00005 -0.00064 0.00544 0.00480 1.88815 A22 1.91429 -0.00001 0.00024 0.00166 0.00189 1.91618 A23 1.38016 -0.01288 0.00144 -0.03227 -0.03429 1.34587 D1 1.79954 -0.00107 -0.01501 0.10478 0.08911 1.88866 D2 3.13192 0.00030 0.00129 0.00358 0.00501 3.13693 D3 0.02998 0.00098 -0.00268 0.03206 0.02988 0.05986 D4 2.65892 -0.00011 0.00062 0.07293 0.07576 2.73467 D5 -0.01331 -0.00040 0.03814 -0.17956 -0.14551 -0.15882 D6 0.70669 0.00007 -0.00083 0.08050 0.08347 0.79016 D7 -1.96553 -0.00022 0.03670 -0.17199 -0.13780 -2.10333 D8 -1.50360 -0.00029 -0.00226 0.08858 0.08976 -1.41384 D9 2.10736 -0.00058 0.03526 -0.16391 -0.13150 1.97585 D10 0.64511 -0.00056 -0.01416 -0.01169 -0.02588 0.61924 D11 2.78808 -0.00057 -0.01321 -0.01596 -0.02920 2.75888 D12 -1.43105 -0.00046 -0.01238 -0.01492 -0.02731 -1.45836 D13 2.12373 0.00171 -0.01977 0.01314 -0.00616 2.11757 D14 -2.01649 0.00170 -0.01882 0.00887 -0.00948 -2.02597 D15 0.04757 0.00180 -0.01799 0.00991 -0.00760 0.03997 D16 -2.53941 -0.00129 -0.00986 -0.04260 -0.05291 -2.59233 D17 -0.39645 -0.00130 -0.00892 -0.04687 -0.05623 -0.45268 D18 1.66761 -0.00120 -0.00808 -0.04583 -0.05435 1.61326 D19 1.60801 -0.00155 -0.03151 0.15706 0.12529 1.73329 D20 -0.06231 -0.00206 -0.01427 0.06139 0.04742 -0.01489 D21 -1.48688 -0.00076 -0.03620 0.19073 0.15466 -1.33222 D22 1.92761 0.00015 -0.03032 0.18225 0.14448 2.07209 D23 -2.24301 0.00008 -0.03118 0.18304 0.14441 -2.09860 D24 -0.10582 0.00013 -0.03001 0.17852 0.14107 0.03525 D25 -0.97304 -0.00013 0.00295 -0.00793 0.00247 -0.97057 D26 1.13954 -0.00021 0.00209 -0.00714 0.00239 1.14193 D27 -3.00646 -0.00015 0.00325 -0.01166 -0.00095 -3.00741 Item Value Threshold Converged? Maximum Force 0.003518 0.000450 NO RMS Force 0.000811 0.000300 NO Maximum Displacement 0.301344 0.001800 NO RMS Displacement 0.117742 0.001200 NO Predicted change in Energy=-3.106992D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432191 0.775136 -0.207566 2 8 0 -0.827051 1.491113 0.791970 3 7 0 1.323002 -1.282628 -0.634667 4 1 0 1.845577 -2.104335 -0.899573 5 6 0 -1.798006 -0.599282 0.256572 6 1 0 -2.102027 -0.579030 1.291463 7 1 0 -2.583421 -0.996061 -0.370023 8 1 0 -0.905381 -1.208720 0.149191 9 6 0 2.107027 -0.399052 0.271993 10 1 0 2.419748 -0.985276 1.126774 11 1 0 2.987632 0.041947 -0.186020 12 1 0 1.448088 0.380082 0.621152 13 8 0 -1.552458 1.235619 -1.313483 14 1 0 1.034281 -0.670535 -1.605085 15 1 0 -0.586818 2.379934 0.488648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.370362 0.000000 3 N 3.465240 3.788359 0.000000 4 H 4.417464 4.788685 1.009189 0.000000 5 C 1.496085 2.366254 3.316919 4.108229 0.000000 6 H 2.128270 2.482045 3.991973 4.765582 1.078813 7 H 2.118693 3.259002 3.925850 4.596164 1.080246 8 H 2.083383 2.776400 2.363384 3.077304 1.086151 9 C 3.759622 3.528728 1.489106 2.085404 3.910193 10 H 4.440377 4.097109 2.096174 2.384963 4.323851 11 H 4.480274 4.196231 2.174115 2.533766 4.848648 12 H 3.023053 2.537682 2.087423 2.939886 3.410161 13 O 1.203977 2.241523 3.882090 4.782599 2.427391 14 H 3.182217 3.726010 1.183101 1.792130 3.390087 15 H 1.942871 0.969392 4.280609 5.287000 3.224371 6 7 8 9 10 6 H 0.000000 7 H 1.779379 0.000000 8 H 1.770101 1.769358 0.000000 9 C 4.334495 4.771678 3.121737 0.000000 10 H 4.542973 5.222281 3.473050 1.082637 0.000000 11 H 5.336028 5.669916 4.102692 1.086149 1.760996 12 H 3.737984 4.373701 2.878515 1.078500 1.750422 13 O 3.221912 2.633134 2.921115 4.310187 5.163879 14 H 4.270221 3.836550 2.670096 2.178969 3.079226 15 H 3.419918 4.015107 3.618722 3.876404 4.557552 11 12 13 14 15 11 H 0.000000 12 H 1.770892 0.000000 13 O 4.827881 3.671244 0.000000 14 H 2.517330 2.496229 3.226402 0.000000 15 H 4.324124 2.856188 2.342988 4.039435 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.327712 -0.003619 0.071567 2 8 0 -1.092767 -1.202662 -0.548906 3 7 0 2.050838 0.727976 0.312513 4 1 0 2.882308 1.293109 0.400520 5 6 0 -1.031234 1.144770 -0.840340 6 1 0 -1.296266 0.897255 -1.856377 7 1 0 -1.564754 2.021664 -0.503673 8 1 0 0.038151 1.322950 -0.774079 9 6 0 2.369081 -0.654482 -0.140221 10 1 0 2.924447 -0.586379 -1.067062 11 1 0 2.951334 -1.234021 0.570296 12 1 0 1.436118 -1.156104 -0.342998 13 8 0 -1.658521 0.040588 1.228361 14 1 0 1.503561 0.668013 1.359708 15 1 0 -1.281270 -1.945745 0.044403 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4277575 1.6546180 1.5493313 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 242.9567781749 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.39D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999695 0.006906 0.002189 0.023631 Ang= 2.83 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.205947869 A.U. after 15 cycles NFock= 15 Conv=0.17D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003428108 0.000064862 -0.000073116 2 8 -0.001864048 -0.000918721 -0.001425992 3 7 -0.020895416 0.051207068 -0.071057887 4 1 -0.001612807 0.002319326 -0.004673893 5 6 -0.000844368 0.002045123 -0.000901466 6 1 0.000276253 0.000142307 0.000142833 7 1 0.000608278 0.000159272 0.000149594 8 1 -0.000078029 -0.000927688 0.000578660 9 6 -0.002368066 -0.002508458 0.000792777 10 1 0.000195517 0.000440561 0.000567529 11 1 0.000379180 0.000403513 0.000001871 12 1 0.000557554 0.000979506 0.000564868 13 8 -0.001469170 -0.000252806 0.001718052 14 1 0.023523396 -0.052709428 0.073698969 15 1 0.000163617 -0.000444438 -0.000082799 ------------------------------------------------------------------- Cartesian Forces: Max 0.073698969 RMS 0.019406153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090162134 RMS 0.011555169 Search for a local minimum. Step number 28 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 28 27 DE= 1.38D-04 DEPred=-3.11D-04 R=-4.43D-01 Trust test=-4.43D-01 RLast= 5.41D-01 DXMaxT set to 5.98D-01 ITU= -1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00156 0.00322 0.00440 0.00522 0.00811 Eigenvalues --- 0.01248 0.02912 0.05353 0.05667 0.06087 Eigenvalues --- 0.06486 0.07511 0.08211 0.10556 0.11678 Eigenvalues --- 0.14782 0.15666 0.16932 0.17155 0.17593 Eigenvalues --- 0.18528 0.20615 0.21923 0.24158 0.27897 Eigenvalues --- 0.32514 0.34882 0.35613 0.35983 0.36157 Eigenvalues --- 0.36269 0.37018 0.37948 0.46137 0.49522 Eigenvalues --- 0.54997 1.09657 1.814481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.38602115D-04 EMin= 1.56241948D-03 Quartic linear search produced a step of -0.49351. Iteration 1 RMS(Cart)= 0.04782045 RMS(Int)= 0.00185412 Iteration 2 RMS(Cart)= 0.00164610 RMS(Int)= 0.00128055 Iteration 3 RMS(Cart)= 0.00000532 RMS(Int)= 0.00128055 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00128055 Iteration 1 RMS(Cart)= 0.00003470 RMS(Int)= 0.00000526 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58961 -0.00256 -0.00284 -0.00081 -0.00365 2.58595 R2 6.54836 -0.00508 -0.11147 0.04186 -0.06951 6.47885 R3 2.82719 -0.00130 -0.00182 -0.00235 -0.00418 2.82301 R4 2.27519 -0.00376 -0.00080 -0.00070 -0.00120 2.27398 R5 1.83188 -0.00034 -0.00037 -0.00021 -0.00058 1.83131 R6 1.90709 -0.00150 0.00010 -0.00164 -0.00154 1.90555 R7 2.81400 0.00012 -0.00096 -0.00333 -0.00429 2.80972 R8 2.23574 -0.09016 0.00000 0.00000 0.00000 2.23574 R9 2.03866 0.00006 0.00032 0.00027 0.00059 2.03925 R10 2.04137 -0.00059 -0.00090 -0.00014 -0.00103 2.04034 R11 2.05253 0.00040 -0.00131 0.00030 -0.00101 2.05152 R12 2.04589 0.00027 0.00033 0.00042 0.00075 2.04664 R13 2.05252 0.00047 0.00070 0.00046 0.00116 2.05368 R14 2.03807 0.00055 0.00004 0.00125 0.00129 2.03936 R15 6.09702 0.00482 0.02296 0.03009 0.05294 6.14995 A1 1.61987 -0.00285 -0.02648 0.01573 -0.01066 1.60921 A2 1.94086 -0.00019 0.00030 -0.00116 -0.00150 1.93936 A3 2.11095 0.00249 0.00077 -0.00057 0.00055 2.11151 A4 1.25256 0.00886 0.04836 -0.01569 0.03219 1.28475 A5 1.76535 -0.00657 -0.01093 0.00335 -0.00702 1.75834 A6 2.22927 -0.00233 -0.00043 0.00193 0.00184 2.23111 A7 1.93934 -0.00019 -0.00062 0.00112 0.00050 1.93983 A8 2.75867 -0.00191 -0.06337 0.00581 -0.05751 2.70116 A9 1.56202 0.00032 0.03923 -0.01088 0.03154 1.59356 A10 1.95015 0.00147 0.00180 0.00935 0.01496 1.96510 A11 1.92758 -0.00050 0.00040 -0.00453 -0.00413 1.92345 A12 1.91268 -0.00017 -0.00026 0.00259 0.00233 1.91501 A13 1.85860 0.00149 -0.00020 0.00312 0.00292 1.86152 A14 1.93738 0.00028 0.00123 0.00020 0.00144 1.93882 A15 1.91449 -0.00059 -0.00068 -0.00174 -0.00242 1.91207 A16 1.91143 -0.00047 -0.00058 0.00051 -0.00008 1.91136 A17 1.88758 0.00077 0.00003 0.00176 0.00178 1.88936 A18 1.99439 -0.00011 0.00199 0.00038 0.00237 1.99676 A19 1.87978 0.00139 0.00205 0.00130 0.00336 1.88314 A20 1.89505 -0.00041 -0.00101 -0.00085 -0.00186 1.89319 A21 1.88815 -0.00079 -0.00237 0.00024 -0.00213 1.88602 A22 1.91618 -0.00088 -0.00093 -0.00276 -0.00369 1.91248 A23 1.34587 -0.00726 0.01692 -0.00402 0.01460 1.36048 D1 1.88866 -0.00602 -0.04398 0.01188 -0.03181 1.85685 D2 3.13693 0.00242 -0.00247 0.00127 -0.00127 3.13566 D3 0.05986 0.00305 -0.01475 -0.00193 -0.01690 0.04296 D4 2.73467 0.00103 -0.03739 0.03360 -0.00485 2.72982 D5 -0.15882 0.00157 0.07181 -0.00813 0.06576 -0.09307 D6 0.79016 0.00096 -0.04119 0.03889 -0.00424 0.78592 D7 -2.10333 0.00149 0.06801 -0.00284 0.06637 -2.03696 D8 -1.41384 0.00166 -0.04430 0.03778 -0.00823 -1.42207 D9 1.97585 0.00219 0.06490 -0.00396 0.06238 2.03823 D10 0.61924 0.00004 0.01277 -0.01692 -0.00413 0.61511 D11 2.75888 -0.00005 0.01441 -0.01793 -0.00350 2.75538 D12 -1.45836 0.00014 0.01348 -0.01420 -0.00069 -1.45906 D13 2.11757 0.00055 0.00304 -0.00519 -0.00240 2.11517 D14 -2.02597 0.00045 0.00468 -0.00620 -0.00177 -2.02774 D15 0.03997 0.00065 0.00375 -0.00247 0.00103 0.04101 D16 -2.59233 -0.00041 0.02611 -0.01358 0.01276 -2.57957 D17 -0.45268 -0.00051 0.02775 -0.01459 0.01339 -0.43929 D18 1.61326 -0.00031 0.02682 -0.01086 0.01620 1.62946 D19 1.73329 0.00502 -0.06183 0.02538 -0.03634 1.69695 D20 -0.01489 0.01193 -0.02340 0.00443 -0.01917 -0.03406 D21 -1.33222 0.00564 -0.07633 0.02175 -0.05466 -1.38688 D22 2.07209 -0.00041 -0.07130 0.02038 -0.04772 2.02437 D23 -2.09860 -0.00045 -0.07127 0.02083 -0.04724 -2.14583 D24 0.03525 -0.00062 -0.06962 0.01849 -0.04793 -0.01268 D25 -0.97057 0.00033 -0.00122 0.00297 -0.00145 -0.97202 D26 1.14193 0.00029 -0.00118 0.00341 -0.00097 1.14096 D27 -3.00741 0.00012 0.00047 0.00108 -0.00166 -3.00907 Item Value Threshold Converged? Maximum Force 0.011161 0.000450 NO RMS Force 0.002385 0.000300 NO Maximum Displacement 0.130562 0.001800 NO RMS Displacement 0.047744 0.001200 NO Predicted change in Energy=-3.466742D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437424 0.754689 -0.215800 2 8 0 -0.819691 1.483909 0.763608 3 7 0 1.323350 -1.227930 -0.664883 4 1 0 1.808442 -2.066163 -0.945716 5 6 0 -1.809709 -0.604737 0.279195 6 1 0 -2.100581 -0.556677 1.317270 7 1 0 -2.605266 -1.008653 -0.328829 8 1 0 -0.925027 -1.225776 0.178122 9 6 0 2.112569 -0.403275 0.287884 10 1 0 2.374685 -1.023013 1.136522 11 1 0 3.025429 0.014059 -0.128732 12 1 0 1.477765 0.395225 0.640094 13 8 0 -1.576656 1.200017 -1.324999 14 1 0 1.103372 -0.616743 -1.653714 15 1 0 -0.573252 2.363982 0.441326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368428 0.000000 3 N 3.428458 3.739958 0.000000 4 H 4.361837 4.736231 1.008372 0.000000 5 C 1.493873 2.361617 3.331022 4.089888 0.000000 6 H 2.123620 2.472086 4.012831 4.762364 1.079127 7 H 2.118019 3.254929 3.949055 4.580359 1.079700 8 H 2.083258 2.774217 2.401221 3.072640 1.085618 9 C 3.767894 3.519365 1.486838 2.092715 3.927458 10 H 4.418277 4.077716 2.095795 2.396770 4.291750 11 H 4.524729 4.212088 2.174183 2.544768 4.891613 12 H 3.059428 2.545348 2.088407 2.946620 3.455092 13 O 1.203339 2.239614 3.839364 4.719181 2.425880 14 H 3.225533 3.735553 1.183101 1.760455 3.496044 15 H 1.941245 0.969086 4.209825 5.217521 3.220001 6 7 8 9 10 6 H 0.000000 7 H 1.780065 0.000000 8 H 1.768411 1.768429 0.000000 9 C 4.339792 4.796330 3.148895 0.000000 10 H 4.503126 5.191085 3.442055 1.083036 0.000000 11 H 5.356552 5.726317 4.151802 1.086762 1.760641 12 H 3.764206 4.425023 2.935042 1.079181 1.749944 13 O 3.215907 2.632227 2.927194 4.333857 5.158880 14 H 4.369859 3.957639 2.800169 2.198602 3.093010 15 H 3.410317 4.012093 3.616543 3.859390 4.543717 11 12 13 14 15 11 H 0.000000 12 H 1.769646 0.000000 13 O 4.900688 3.720050 0.000000 14 H 2.533335 2.534918 3.254416 0.000000 15 H 4.335621 2.849944 2.341269 4.010609 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321025 -0.011371 0.072447 2 8 0 -1.060668 -1.217585 -0.519041 3 7 0 2.016318 0.725723 0.342928 4 1 0 2.810443 1.341123 0.429321 5 6 0 -1.060959 1.117734 -0.870497 6 1 0 -1.324982 0.831249 -1.876844 7 1 0 -1.615279 1.989524 -0.556709 8 1 0 0.003102 1.326889 -0.819579 9 6 0 2.389655 -0.620554 -0.165839 10 1 0 2.909108 -0.495135 -1.107861 11 1 0 3.025172 -1.193463 0.504194 12 1 0 1.478967 -1.167413 -0.356166 13 8 0 -1.659157 0.052933 1.225512 14 1 0 1.535987 0.639602 1.420700 15 1 0 -1.224169 -1.950079 0.094023 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4354086 1.6562625 1.5590778 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 243.1269475409 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.39D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Lowest energy guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 0.011700 0.001882 0.016921 Ang= 2.37 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.004759 -0.000475 -0.006672 Ang= 0.94 deg. Keep R1 ints in memory in canonical form, NReq=4320817. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.206304068 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001834914 0.000199554 -0.000328001 2 8 -0.000419983 -0.000299091 -0.000389266 3 7 -0.017068966 0.047640780 -0.077083164 4 1 0.000626995 0.000562907 -0.000114157 5 6 -0.000534552 0.000653180 0.000165353 6 1 -0.000035201 -0.000128913 -0.000025442 7 1 0.000306982 0.000150917 -0.000015833 8 1 0.000134595 -0.000325477 -0.000020465 9 6 -0.001171408 -0.000713413 -0.000390073 10 1 -0.000146258 0.000121778 0.000048219 11 1 0.000214497 0.000067662 0.000030921 12 1 0.000233804 0.000198112 0.000057259 13 8 -0.000928463 -0.000039466 0.000556051 14 1 0.016899310 -0.047908979 0.077621501 15 1 0.000053734 -0.000179551 -0.000112904 ------------------------------------------------------------------- Cartesian Forces: Max 0.077621501 RMS 0.019503765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090856451 RMS 0.011394683 Search for a local minimum. Step number 29 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 25 26 28 27 29 DE= -2.19D-04 DEPred=-3.47D-04 R= 6.31D-01 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 1.0063D+00 1.0842D+00 Trust test= 6.31D-01 RLast= 3.61D-01 DXMaxT set to 1.01D+00 ITU= 1 -1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00153 0.00240 0.00410 0.00466 0.00714 Eigenvalues --- 0.01238 0.02910 0.05022 0.05661 0.06033 Eigenvalues --- 0.06919 0.07489 0.08197 0.10265 0.12322 Eigenvalues --- 0.14779 0.15640 0.16929 0.17175 0.17812 Eigenvalues --- 0.18427 0.20655 0.21726 0.23997 0.27746 Eigenvalues --- 0.32517 0.34803 0.35594 0.35972 0.36146 Eigenvalues --- 0.36276 0.37029 0.37829 0.46503 0.49436 Eigenvalues --- 0.55000 1.09218 1.589281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.25563006D-05 EMin= 1.52720012D-03 Quartic linear search produced a step of 0.00242. Iteration 1 RMS(Cart)= 0.01322003 RMS(Int)= 0.00010649 Iteration 2 RMS(Cart)= 0.00011501 RMS(Int)= 0.00001557 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001557 Iteration 1 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58595 -0.00078 0.00001 0.00100 0.00100 2.58696 R2 6.47885 -0.00068 0.00038 -0.01055 -0.01017 6.46867 R3 2.82301 -0.00025 0.00000 0.00030 0.00030 2.82331 R4 2.27398 -0.00233 0.00000 0.00000 -0.00001 2.27397 R5 1.83131 -0.00011 0.00000 -0.00003 -0.00003 1.83127 R6 1.90555 -0.00013 0.00000 -0.00006 -0.00007 1.90548 R7 2.80972 -0.00080 -0.00001 -0.00195 -0.00195 2.80776 R8 2.23574 -0.09086 0.00000 0.00000 0.00000 2.23574 R9 2.03925 -0.00002 0.00000 -0.00013 -0.00013 2.03912 R10 2.04034 -0.00027 0.00000 0.00008 0.00008 2.04042 R11 2.05152 0.00030 0.00000 0.00043 0.00043 2.05195 R12 2.04664 -0.00007 0.00000 -0.00033 -0.00033 2.04631 R13 2.05368 0.00019 0.00000 0.00033 0.00032 2.05401 R14 2.03936 0.00003 0.00000 -0.00009 -0.00009 2.03927 R15 6.14995 0.00038 0.00002 -0.02401 -0.02399 6.12597 A1 1.60921 0.00022 0.00010 0.00081 0.00092 1.61013 A2 1.93936 0.00033 -0.00001 -0.00014 -0.00015 1.93921 A3 2.11151 0.00070 0.00000 -0.00006 -0.00007 2.11143 A4 1.28475 0.00288 -0.00016 -0.00336 -0.00351 1.28124 A5 1.75834 -0.00352 0.00004 0.00502 0.00504 1.76337 A6 2.23111 -0.00106 0.00001 0.00036 0.00037 2.23148 A7 1.93983 -0.00022 0.00000 -0.00116 -0.00116 1.93867 A8 2.70116 0.00111 0.00017 0.00469 0.00485 2.70601 A9 1.59356 -0.00104 -0.00012 -0.00170 -0.00186 1.59169 A10 1.96510 -0.00006 0.00003 -0.00035 -0.00037 1.96473 A11 1.92345 0.00023 -0.00001 0.00129 0.00128 1.92473 A12 1.91501 -0.00029 0.00001 -0.00062 -0.00061 1.91440 A13 1.86152 0.00026 0.00001 0.00077 0.00077 1.86229 A14 1.93882 0.00004 0.00000 -0.00031 -0.00032 1.93850 A15 1.91207 -0.00013 0.00000 0.00031 0.00031 1.91238 A16 1.91136 -0.00009 0.00000 -0.00141 -0.00140 1.90995 A17 1.88936 0.00000 0.00000 -0.00076 -0.00075 1.88861 A18 1.99676 0.00007 0.00000 0.00016 0.00016 1.99692 A19 1.88314 0.00036 0.00000 0.00194 0.00194 1.88508 A20 1.89319 -0.00004 0.00000 0.00008 0.00008 1.89327 A21 1.88602 -0.00016 0.00001 -0.00076 -0.00076 1.88526 A22 1.91248 -0.00023 0.00000 -0.00073 -0.00073 1.91175 A23 1.36048 -0.01153 -0.00005 -0.00666 -0.00675 1.35372 D1 1.85685 -0.00243 0.00014 0.00406 0.00419 1.86103 D2 3.13566 0.00073 0.00001 0.00077 0.00079 3.13645 D3 0.04296 0.00146 0.00003 -0.00237 -0.00233 0.04063 D4 2.72982 -0.00003 0.00017 0.02836 0.02854 2.75836 D5 -0.09307 0.00031 -0.00019 0.01193 0.01172 -0.08135 D6 0.78592 -0.00009 0.00019 0.02850 0.02871 0.81463 D7 -2.03696 0.00025 -0.00017 0.01208 0.01189 -2.02508 D8 -1.42207 0.00017 0.00020 0.02932 0.02954 -1.39253 D9 2.03823 0.00051 -0.00017 0.01289 0.01271 2.05095 D10 0.61511 -0.00014 -0.00007 0.00564 0.00556 0.62067 D11 2.75538 -0.00013 -0.00008 0.00568 0.00560 2.76098 D12 -1.45906 -0.00025 -0.00007 0.00412 0.00405 -1.45501 D13 2.11517 0.00118 -0.00002 0.00522 0.00521 2.12038 D14 -2.02774 0.00119 -0.00003 0.00527 0.00525 -2.02250 D15 0.04101 0.00107 -0.00002 0.00370 0.00369 0.04470 D16 -2.57957 -0.00086 -0.00010 0.00904 0.00893 -2.57063 D17 -0.43929 -0.00086 -0.00010 0.00908 0.00897 -0.43032 D18 1.62946 -0.00098 -0.00009 0.00752 0.00742 1.63687 D19 1.69695 -0.00016 0.00022 -0.00030 -0.00008 1.69687 D20 -0.03406 0.00162 0.00007 -0.00446 -0.00439 -0.03845 D21 -1.38688 0.00065 0.00024 -0.00399 -0.00375 -1.39063 D22 2.02437 -0.00002 0.00023 -0.02081 -0.02061 2.00376 D23 -2.14583 -0.00003 0.00024 -0.02116 -0.02095 -2.16679 D24 -0.01268 -0.00002 0.00023 -0.02054 -0.02035 -0.03303 D25 -0.97202 -0.00022 0.00000 -0.02956 -0.02953 -1.00155 D26 1.14096 -0.00023 0.00000 -0.02991 -0.02987 1.11108 D27 -3.00907 -0.00022 -0.00001 -0.02930 -0.02927 -3.03834 Item Value Threshold Converged? Maximum Force 0.001110 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.054442 0.001800 NO RMS Displacement 0.013255 0.001200 NO Predicted change in Energy=-3.109765D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434965 0.753527 -0.216913 2 8 0 -0.814588 1.486982 0.758396 3 7 0 1.320708 -1.225958 -0.670065 4 1 0 1.810891 -2.058070 -0.959981 5 6 0 -1.799807 -0.606423 0.282648 6 1 0 -2.091030 -0.557902 1.320529 7 1 0 -2.593217 -1.016157 -0.324365 8 1 0 -0.912441 -1.224147 0.182348 9 6 0 2.105283 -0.407208 0.289989 10 1 0 2.345876 -1.026421 1.145134 11 1 0 3.030098 -0.003941 -0.114384 12 1 0 1.477038 0.401713 0.629822 13 8 0 -1.584264 1.197678 -1.325268 14 1 0 1.092441 -0.602091 -1.649050 15 1 0 -0.574017 2.367331 0.432507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368960 0.000000 3 N 3.423075 3.736313 0.000000 4 H 4.358074 4.734274 1.008336 0.000000 5 C 1.494033 2.362062 3.321009 4.085162 0.000000 6 H 2.124617 2.475248 4.006086 4.761956 1.079057 7 H 2.117753 3.256010 3.934760 4.570094 1.079744 8 H 2.084140 2.773379 2.390307 3.068694 1.085846 9 C 3.760001 3.511838 1.485803 2.091515 3.910174 10 H 4.395241 4.056512 2.094214 2.404582 4.255228 11 H 4.530018 4.214998 2.173504 2.533958 4.883503 12 H 3.052948 2.538876 2.088889 2.947789 3.445951 13 O 1.203333 2.240034 3.839553 4.718094 2.426238 14 H 3.205698 3.714403 1.183101 1.763763 3.478013 15 H 1.940964 0.969068 4.209201 5.216415 3.219974 6 7 8 9 10 6 H 0.000000 7 H 1.779850 0.000000 8 H 1.768731 1.767774 0.000000 9 C 4.323628 4.777463 3.128200 0.000000 10 H 4.465021 5.153074 3.403334 1.082859 0.000000 11 H 5.347131 5.717547 4.137701 1.086934 1.760685 12 H 3.758862 4.414499 2.924596 1.079134 1.749283 13 O 3.215449 2.630752 2.930783 4.335605 5.147378 14 H 4.353716 3.938314 2.785773 2.196292 3.091702 15 H 3.412756 4.012233 3.616051 3.859667 4.533339 11 12 13 14 15 11 H 0.000000 12 H 1.769292 0.000000 13 O 4.919601 3.718536 0.000000 14 H 2.543127 2.519682 3.241721 0.000000 15 H 4.348755 2.847704 2.340611 3.990919 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.318453 -0.009135 0.070537 2 8 0 -1.058729 -1.220738 -0.511366 3 7 0 2.013676 0.723717 0.348550 4 1 0 2.810488 1.333948 0.445762 5 6 0 -1.047754 1.112601 -0.878445 6 1 0 -1.311062 0.823443 -1.884138 7 1 0 -1.596605 1.989992 -0.570558 8 1 0 0.017580 1.315889 -0.825546 9 6 0 2.384041 -0.620405 -0.165045 10 1 0 2.885848 -0.492786 -1.116090 11 1 0 3.034499 -1.189628 0.493980 12 1 0 1.473874 -1.173321 -0.339433 13 8 0 -1.667004 0.063877 1.219969 14 1 0 1.518559 0.630728 1.419035 15 1 0 -1.230053 -1.947759 0.106032 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423919 1.6608506 1.5632785 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 243.2861217386 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.39D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002212 0.001118 0.000788 Ang= 0.30 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320817. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.206345991 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001339674 0.000309574 0.000229176 2 8 -0.000453539 -0.000487680 -0.000814521 3 7 -0.018048472 0.048999452 -0.076173655 4 1 0.000420513 0.000659846 -0.000453770 5 6 -0.000398293 0.000393773 -0.000170077 6 1 0.000003115 0.000034833 0.000040113 7 1 0.000249149 0.000219032 0.000020436 8 1 0.000021340 -0.000183825 -0.000006638 9 6 -0.000601376 -0.000569982 -0.000053969 10 1 0.000049944 0.000101727 0.000177950 11 1 0.000144857 0.000134814 0.000013576 12 1 0.000034528 0.000020277 0.000061121 13 8 -0.000651008 -0.000137759 0.000578238 14 1 0.017816695 -0.049420182 0.076575348 15 1 0.000072873 -0.000073901 -0.000023327 ------------------------------------------------------------------- Cartesian Forces: Max 0.076575348 RMS 0.019526972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090784175 RMS 0.011389742 Search for a local minimum. Step number 30 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 28 27 29 30 DE= -4.19D-05 DEPred=-3.11D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-02 DXNew= 1.6924D+00 2.6962D-01 Trust test= 1.35D+00 RLast= 8.99D-02 DXMaxT set to 1.01D+00 ITU= 1 1 -1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00143 0.00232 0.00295 0.00471 0.00812 Eigenvalues --- 0.01252 0.02894 0.04974 0.05660 0.06060 Eigenvalues --- 0.06967 0.07490 0.08198 0.10412 0.12200 Eigenvalues --- 0.14847 0.15192 0.16023 0.17062 0.17528 Eigenvalues --- 0.18335 0.20664 0.21398 0.23370 0.27573 Eigenvalues --- 0.32612 0.34196 0.35622 0.35965 0.36157 Eigenvalues --- 0.36262 0.36976 0.37604 0.44455 0.49230 Eigenvalues --- 0.54919 1.07202 1.636521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 RFO step: Lambda=-2.80966648D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.53676 -0.53676 Iteration 1 RMS(Cart)= 0.02017024 RMS(Int)= 0.00025731 Iteration 2 RMS(Cart)= 0.00043350 RMS(Int)= 0.00007947 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00007947 Iteration 1 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58696 -0.00107 0.00054 -0.00200 -0.00146 2.58550 R2 6.46867 -0.00107 -0.00546 0.02158 0.01612 6.48479 R3 2.82331 -0.00043 0.00016 -0.00227 -0.00211 2.82121 R4 2.27397 -0.00245 -0.00001 -0.00064 -0.00067 2.27330 R5 1.83127 -0.00004 -0.00002 -0.00007 -0.00009 1.83118 R6 1.90548 -0.00021 -0.00004 -0.00055 -0.00059 1.90489 R7 2.80776 -0.00024 -0.00105 -0.00232 -0.00337 2.80439 R8 2.23574 -0.09078 0.00000 0.00000 0.00000 2.23574 R9 2.03912 0.00004 -0.00007 -0.00027 -0.00034 2.03878 R10 2.04042 -0.00028 0.00004 -0.00052 -0.00047 2.03995 R11 2.05195 0.00012 0.00023 0.00067 0.00091 2.05286 R12 2.04631 0.00009 -0.00018 0.00045 0.00027 2.04658 R13 2.05401 0.00017 0.00017 0.00070 0.00088 2.05488 R14 2.03927 0.00001 -0.00005 0.00030 0.00025 2.03952 R15 6.12597 0.00096 -0.01288 0.01280 -0.00007 6.12590 A1 1.61013 -0.00015 0.00049 0.00251 0.00300 1.61313 A2 1.93921 0.00039 -0.00008 0.00070 0.00063 1.93984 A3 2.11143 0.00081 -0.00004 0.00086 0.00080 2.11224 A4 1.28124 0.00365 -0.00188 -0.00630 -0.00815 1.27309 A5 1.76337 -0.00401 0.00271 0.00520 0.00786 1.77123 A6 2.23148 -0.00124 0.00020 -0.00147 -0.00126 2.23022 A7 1.93867 -0.00002 -0.00062 0.00078 0.00016 1.93883 A8 2.70601 0.00078 0.00260 0.01130 0.01385 2.71986 A9 1.59169 -0.00068 -0.00100 -0.00709 -0.00830 1.58339 A10 1.96473 -0.00009 -0.00020 0.00044 0.00000 1.96473 A11 1.92473 -0.00002 0.00069 -0.00178 -0.00109 1.92363 A12 1.91440 -0.00028 -0.00033 -0.00135 -0.00168 1.91272 A13 1.86229 0.00024 0.00042 0.00310 0.00351 1.86580 A14 1.93850 0.00013 -0.00017 0.00059 0.00041 1.93892 A15 1.91238 -0.00004 0.00016 0.00044 0.00060 1.91298 A16 1.90995 -0.00002 -0.00075 -0.00090 -0.00165 1.90830 A17 1.88861 0.00023 -0.00040 0.00081 0.00040 1.88901 A18 1.99692 0.00010 0.00009 0.00123 0.00132 1.99824 A19 1.88508 0.00002 0.00104 0.00060 0.00164 1.88672 A20 1.89327 -0.00011 0.00004 -0.00064 -0.00060 1.89266 A21 1.88526 -0.00015 -0.00041 -0.00070 -0.00110 1.88415 A22 1.91175 -0.00009 -0.00039 -0.00138 -0.00177 1.90998 A23 1.35372 -0.01092 -0.00362 -0.00659 -0.01032 1.34341 D1 1.86103 -0.00289 0.00225 0.00292 0.00514 1.86618 D2 3.13645 0.00094 0.00042 -0.00292 -0.00249 3.13395 D3 0.04063 0.00178 -0.00125 -0.00498 -0.00621 0.03442 D4 2.75836 0.00019 0.01532 0.04930 0.06470 2.82306 D5 -0.08135 0.00042 0.00629 0.01894 0.02513 -0.05622 D6 0.81463 0.00001 0.01541 0.04886 0.06436 0.87899 D7 -2.02508 0.00024 0.00638 0.01850 0.02479 -2.00029 D8 -1.39253 0.00031 0.01585 0.05171 0.06768 -1.32485 D9 2.05095 0.00054 0.00682 0.02135 0.02810 2.07905 D10 0.62067 -0.00008 0.00299 -0.01317 -0.01018 0.61049 D11 2.76098 -0.00011 0.00301 -0.01451 -0.01150 2.74948 D12 -1.45501 -0.00015 0.00217 -0.01454 -0.01237 -1.46738 D13 2.12038 0.00112 0.00280 -0.01316 -0.01036 2.11002 D14 -2.02250 0.00108 0.00282 -0.01451 -0.01168 -2.03417 D15 0.04470 0.00104 0.00198 -0.01454 -0.01255 0.03215 D16 -2.57063 -0.00092 0.00480 -0.01086 -0.00608 -2.57671 D17 -0.43032 -0.00096 0.00482 -0.01220 -0.00740 -0.43772 D18 1.63687 -0.00100 0.00398 -0.01223 -0.00826 1.62861 D19 1.69687 0.00026 -0.00004 0.00102 0.00098 1.69785 D20 -0.03845 0.00277 -0.00236 -0.00558 -0.00794 -0.04639 D21 -1.39063 0.00120 -0.00201 -0.00148 -0.00348 -1.39411 D22 2.00376 0.00002 -0.01106 0.01214 0.00088 2.00465 D23 -2.16679 0.00011 -0.01125 0.01272 0.00127 -2.16552 D24 -0.03303 0.00006 -0.01092 0.01222 0.00110 -0.03193 D25 -1.00155 -0.00011 -0.01585 -0.00453 -0.02019 -1.02174 D26 1.11108 -0.00003 -0.01604 -0.00396 -0.01980 1.09129 D27 -3.03834 -0.00007 -0.01571 -0.00446 -0.01997 -3.05831 Item Value Threshold Converged? Maximum Force 0.001636 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.063293 0.001800 NO RMS Displacement 0.020474 0.001200 NO Predicted change in Energy=-3.232974D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436031 0.755831 -0.220879 2 8 0 -0.813261 1.499059 0.744367 3 7 0 1.324820 -1.230076 -0.678889 4 1 0 1.829438 -2.047048 -0.985537 5 6 0 -1.785198 -0.603620 0.287824 6 1 0 -2.057537 -0.552915 1.330531 7 1 0 -2.588330 -1.016223 -0.303823 8 1 0 -0.899121 -1.221347 0.172138 9 6 0 2.093351 -0.419230 0.297948 10 1 0 2.326425 -1.046151 1.149735 11 1 0 3.021750 -0.006863 -0.089946 12 1 0 1.458795 0.384066 0.639817 13 8 0 -1.602815 1.193394 -1.328979 14 1 0 1.086606 -0.588798 -1.644158 15 1 0 -0.580887 2.378833 0.411198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368186 0.000000 3 N 3.431603 3.747696 0.000000 4 H 4.370826 4.748821 1.008026 0.000000 5 C 1.492918 2.361007 3.316504 4.095183 0.000000 6 H 2.122724 2.470305 3.992074 4.764995 1.078877 7 H 2.115383 3.252109 3.936896 4.587374 1.079494 8 H 2.086137 2.781263 2.381226 3.076853 1.086325 9 C 3.755860 3.511056 1.484021 2.089683 3.882943 10 H 4.391105 4.062025 2.093061 2.410016 4.224236 11 H 4.524451 4.203711 2.173171 2.527063 4.858557 12 H 3.042865 2.533057 2.088633 2.947790 3.409240 13 O 1.202981 2.239551 3.855758 4.732734 2.424165 14 H 3.193344 3.697796 1.183101 1.764106 3.461218 15 H 1.940343 0.969021 4.224244 5.229623 3.218791 6 7 8 9 10 6 H 0.000000 7 H 1.779749 0.000000 8 H 1.769351 1.766930 0.000000 9 C 4.279482 4.757800 3.100662 0.000000 10 H 4.415325 5.125284 3.374987 1.083002 0.000000 11 H 5.302366 5.704169 4.113014 1.087398 1.760797 12 H 3.703999 4.385257 2.890647 1.079268 1.748805 13 O 3.213932 2.627659 2.929080 4.348458 5.157374 14 H 4.328475 3.935014 2.764445 2.194098 3.090657 15 H 3.408931 4.008427 3.622115 3.872148 4.552847 11 12 13 14 15 11 H 0.000000 12 H 1.768674 0.000000 13 O 4.935830 3.728890 0.000000 14 H 2.549315 2.510285 3.241686 0.000000 15 H 4.349906 2.862108 2.340474 3.976413 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.319246 -0.003546 0.066811 2 8 0 -1.065444 -1.228284 -0.487746 3 7 0 2.022652 0.720625 0.355250 4 1 0 2.828056 1.315380 0.472319 5 6 0 -1.024573 1.096318 -0.898732 6 1 0 -1.268753 0.786304 -1.902845 7 1 0 -1.577469 1.980545 -0.619883 8 1 0 0.040041 1.300901 -0.829137 9 6 0 2.377906 -0.623848 -0.162928 10 1 0 2.881150 -0.498453 -1.113672 11 1 0 3.022102 -1.204135 0.493360 12 1 0 1.462579 -1.167525 -0.340160 13 8 0 -1.685347 0.096287 1.208374 14 1 0 1.506017 0.626259 1.415397 15 1 0 -1.250473 -1.941214 0.141935 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4596027 1.6586560 1.5614326 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 243.3758241670 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.38D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.007302 0.002100 0.002474 Ang= 0.92 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320836. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.206387458 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000755884 0.000185381 0.000434644 2 8 0.000097823 -0.000224918 -0.000563057 3 7 -0.019317608 0.050411851 -0.075543446 4 1 0.000376840 0.000378046 -0.000559065 5 6 -0.000334157 -0.000246251 -0.000067533 6 1 -0.000039716 -0.000143522 0.000146250 7 1 0.000007941 0.000039773 -0.000001744 8 1 -0.000091124 0.000098163 0.000102197 9 6 0.000159451 0.000059430 0.000857764 10 1 0.000126705 0.000094261 0.000092260 11 1 -0.000067195 0.000012115 -0.000027695 12 1 -0.000054134 -0.000026639 -0.000054325 13 8 -0.000387574 0.000275263 -0.000180988 14 1 0.018715874 -0.050950069 0.075316601 15 1 0.000050993 0.000037115 0.000048137 ------------------------------------------------------------------- Cartesian Forces: Max 0.075543446 RMS 0.019575050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090640074 RMS 0.011375036 Search for a local minimum. Step number 31 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 28 27 29 30 31 DE= -4.15D-05 DEPred=-3.23D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 1.6924D+00 4.0316D-01 Trust test= 1.28D+00 RLast= 1.34D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 -1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00143 0.00224 0.00263 0.00479 0.00795 Eigenvalues --- 0.01298 0.02907 0.04672 0.05685 0.06136 Eigenvalues --- 0.06884 0.07510 0.08203 0.10231 0.12326 Eigenvalues --- 0.14640 0.15380 0.15879 0.17175 0.17529 Eigenvalues --- 0.18502 0.20655 0.21434 0.23324 0.27798 Eigenvalues --- 0.32616 0.34689 0.35637 0.35966 0.36151 Eigenvalues --- 0.36293 0.37098 0.38669 0.43500 0.49551 Eigenvalues --- 0.54957 1.04293 1.620521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 RFO step: Lambda=-2.78435599D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.50715 -0.59373 0.08658 Iteration 1 RMS(Cart)= 0.01743506 RMS(Int)= 0.00012328 Iteration 2 RMS(Cart)= 0.00017975 RMS(Int)= 0.00004313 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004313 Iteration 1 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58550 -0.00040 -0.00083 -0.00019 -0.00101 2.58448 R2 6.48479 -0.00129 0.00905 -0.01121 -0.00216 6.48263 R3 2.82121 0.00040 -0.00109 0.00094 -0.00015 2.82105 R4 2.27330 -0.00166 -0.00034 -0.00033 -0.00069 2.27262 R5 1.83118 0.00003 -0.00004 0.00001 -0.00004 1.83115 R6 1.90489 0.00005 -0.00029 0.00018 -0.00011 1.90478 R7 2.80439 0.00073 -0.00154 0.00078 -0.00076 2.80363 R8 2.23574 -0.09064 0.00000 0.00000 0.00000 2.23574 R9 2.03878 0.00014 -0.00016 0.00044 0.00028 2.03907 R10 2.03995 -0.00002 -0.00025 -0.00007 -0.00031 2.03963 R11 2.05286 -0.00014 0.00042 -0.00046 -0.00003 2.05282 R12 2.04658 0.00005 0.00017 -0.00010 0.00007 2.04664 R13 2.05488 -0.00004 0.00042 -0.00002 0.00040 2.05528 R14 2.03952 -0.00001 0.00014 -0.00017 -0.00004 2.03948 R15 6.12590 0.00125 0.00204 0.00521 0.00726 6.13315 A1 1.61313 -0.00038 0.00144 -0.00637 -0.00492 1.60821 A2 1.93984 0.00042 0.00033 -0.00025 0.00008 1.93992 A3 2.11224 0.00075 0.00041 -0.00125 -0.00084 2.11140 A4 1.27309 0.00404 -0.00383 0.00450 0.00069 1.27378 A5 1.77123 -0.00428 0.00355 0.00306 0.00657 1.77780 A6 2.23022 -0.00121 -0.00067 0.00157 0.00089 2.23110 A7 1.93883 0.00013 0.00018 -0.00017 0.00001 1.93884 A8 2.71986 0.00051 0.00660 -0.00201 0.00456 2.72441 A9 1.58339 -0.00050 -0.00405 0.00100 -0.00316 1.58023 A10 1.96473 -0.00001 0.00003 0.00077 0.00067 1.96540 A11 1.92363 0.00022 -0.00066 0.00158 0.00092 1.92455 A12 1.91272 -0.00008 -0.00080 -0.00056 -0.00136 1.91136 A13 1.86580 -0.00002 0.00171 -0.00035 0.00136 1.86716 A14 1.93892 -0.00006 0.00024 -0.00021 0.00003 1.93895 A15 1.91298 -0.00011 0.00028 -0.00075 -0.00047 1.91251 A16 1.90830 0.00004 -0.00072 0.00027 -0.00044 1.90786 A17 1.88901 0.00030 0.00027 0.00056 0.00083 1.88984 A18 1.99824 -0.00008 0.00065 -0.00053 0.00012 1.99836 A19 1.88672 -0.00015 0.00066 -0.00003 0.00064 1.88735 A20 1.89266 -0.00007 -0.00031 -0.00003 -0.00034 1.89233 A21 1.88415 -0.00002 -0.00049 0.00045 -0.00004 1.88411 A22 1.90998 0.00004 -0.00083 -0.00036 -0.00120 1.90878 A23 1.34341 -0.01070 -0.00465 -0.00273 -0.00746 1.33595 D1 1.86618 -0.00311 0.00225 -0.00025 0.00198 1.86816 D2 3.13395 0.00105 -0.00133 0.00211 0.00078 3.13473 D3 0.03442 0.00204 -0.00295 0.00042 -0.00251 0.03190 D4 2.82306 0.00030 0.03034 0.01574 0.04613 2.86919 D5 -0.05622 0.00045 0.01173 0.01721 0.02888 -0.02734 D6 0.87899 0.00004 0.03016 0.01435 0.04456 0.92355 D7 -2.00029 0.00020 0.01154 0.01581 0.02731 -1.97298 D8 -1.32485 0.00021 0.03177 0.01329 0.04511 -1.27974 D9 2.07905 0.00036 0.01315 0.01476 0.02786 2.10691 D10 0.61049 -0.00002 -0.00565 0.00825 0.00260 0.61309 D11 2.74948 0.00000 -0.00632 0.00866 0.00234 2.75182 D12 -1.46738 -0.00001 -0.00662 0.00849 0.00186 -1.46551 D13 2.11002 0.00107 -0.00570 0.00302 -0.00267 2.10735 D14 -2.03417 0.00109 -0.00638 0.00343 -0.00293 -2.03711 D15 0.03215 0.00108 -0.00668 0.00326 -0.00341 0.02874 D16 -2.57671 -0.00104 -0.00385 0.00999 0.00613 -2.57058 D17 -0.43772 -0.00102 -0.00453 0.01040 0.00587 -0.43185 D18 1.62861 -0.00102 -0.00483 0.01023 0.00538 1.63400 D19 1.69785 0.00038 0.00050 -0.01036 -0.00986 1.68799 D20 -0.04639 0.00336 -0.00365 -0.00425 -0.00789 -0.05428 D21 -1.39411 0.00150 -0.00144 -0.01228 -0.01371 -1.40782 D22 2.00465 0.00005 0.00223 -0.00489 -0.00277 2.00188 D23 -2.16552 0.00012 0.00246 -0.00487 -0.00251 -2.16803 D24 -0.03193 0.00000 0.00232 -0.00571 -0.00350 -0.03543 D25 -1.02174 -0.00001 -0.00768 -0.00371 -0.01128 -1.03302 D26 1.09129 0.00006 -0.00745 -0.00368 -0.01103 1.08026 D27 -3.05831 -0.00006 -0.00759 -0.00453 -0.01202 -3.07033 Item Value Threshold Converged? Maximum Force 0.002094 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.046149 0.001800 NO RMS Displacement 0.017519 0.001200 NO Predicted change in Energy=-1.836604D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436264 0.753876 -0.224845 2 8 0 -0.802981 1.502895 0.728249 3 7 0 1.327112 -1.224861 -0.690031 4 1 0 1.839273 -2.032124 -1.009432 5 6 0 -1.777863 -0.602976 0.295562 6 1 0 -2.040445 -0.547291 1.340669 7 1 0 -2.585932 -1.019363 -0.286326 8 1 0 -0.892718 -1.221086 0.175054 9 6 0 2.083568 -0.426858 0.306005 10 1 0 2.307207 -1.064093 1.152697 11 1 0 3.016425 -0.008963 -0.065525 12 1 0 1.445514 0.372458 0.650620 13 8 0 -1.619309 1.186987 -1.331732 14 1 0 1.090618 -0.570915 -1.647190 15 1 0 -0.576199 2.381231 0.387572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367649 0.000000 3 N 3.430459 3.740251 0.000000 4 H 4.371101 4.743143 1.007967 0.000000 5 C 1.492837 2.360574 3.316475 4.102334 0.000000 6 H 2.123419 2.471769 3.990400 4.772831 1.079027 7 H 2.114213 3.251164 3.939178 4.596848 1.079327 8 H 2.087065 2.781034 2.382443 3.086190 1.086307 9 C 3.750354 3.497772 1.483618 2.089720 3.865460 10 H 4.383629 4.054979 2.093342 2.414715 4.199417 11 H 4.520371 4.183738 2.173061 2.523851 4.844423 12 H 3.035880 2.517866 2.088730 2.948361 3.386399 13 O 1.202618 2.238239 3.861372 4.735857 2.424292 14 H 3.187988 3.678195 1.183101 1.761349 3.464606 15 H 1.939858 0.969002 4.217549 5.221477 3.218378 6 7 8 9 10 6 H 0.000000 7 H 1.779754 0.000000 8 H 1.769163 1.766505 0.000000 9 C 4.253530 4.744065 3.083217 0.000000 10 H 4.382293 5.100549 3.349620 1.083037 0.000000 11 H 5.276279 5.697023 4.099820 1.087609 1.760782 12 H 3.670698 4.366646 2.869299 1.079249 1.748792 13 O 3.213535 2.625874 2.932090 4.358667 5.163068 14 H 4.327980 3.945893 2.770725 2.195830 3.092358 15 H 3.410081 4.007145 3.622435 3.868640 4.557378 11 12 13 14 15 11 H 0.000000 12 H 1.768080 0.000000 13 O 4.952132 3.739829 0.000000 14 H 2.554641 2.509150 3.245526 0.000000 15 H 4.338810 2.862112 2.338868 3.953947 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.318308 -0.002164 0.063880 2 8 0 -1.056262 -1.233224 -0.471177 3 7 0 2.021645 0.718733 0.368956 4 1 0 2.828860 1.307365 0.502803 5 6 0 -1.015057 1.085292 -0.912871 6 1 0 -1.249755 0.763225 -1.915612 7 1 0 -1.571330 1.971926 -0.649455 8 1 0 0.048556 1.292627 -0.836697 9 6 0 2.373742 -0.618635 -0.168255 10 1 0 2.875602 -0.481780 -1.118190 11 1 0 3.018093 -1.209269 0.478936 12 1 0 1.457637 -1.159176 -0.350868 13 8 0 -1.700244 0.110948 1.198614 14 1 0 1.498193 0.613262 1.424703 15 1 0 -1.247584 -1.938058 0.165667 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4723860 1.6599945 1.5640482 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 243.5044340398 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.38D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003230 0.001604 0.000063 Ang= 0.41 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320865. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.206411284 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000361742 0.000107474 0.000927103 2 8 0.000415415 -0.000006938 -0.000042955 3 7 -0.019338968 0.051041655 -0.075238066 4 1 0.000434030 0.000129606 -0.000181712 5 6 -0.000277194 -0.000434685 -0.000170772 6 1 -0.000024227 -0.000012588 0.000038298 7 1 -0.000113277 -0.000095802 0.000005606 8 1 -0.000078113 0.000153069 -0.000000078 9 6 0.000517030 0.000495384 0.000805794 10 1 0.000094578 -0.000004152 -0.000006151 11 1 -0.000116530 -0.000061293 -0.000028905 12 1 -0.000108097 -0.000101173 -0.000120909 13 8 -0.000422923 0.000251826 -0.000906380 14 1 0.018589034 -0.051531863 0.074857440 15 1 0.000067501 0.000069480 0.000061685 ------------------------------------------------------------------- Cartesian Forces: Max 0.075238066 RMS 0.019578219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090636394 RMS 0.011370205 Search for a local minimum. Step number 32 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 27 29 30 31 32 DE= -2.38D-05 DEPred=-1.84D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 9.82D-02 DXNew= 1.6924D+00 2.9470D-01 Trust test= 1.30D+00 RLast= 9.82D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00111 0.00202 0.00328 0.00480 0.00787 Eigenvalues --- 0.01284 0.02961 0.04259 0.05691 0.06258 Eigenvalues --- 0.06847 0.07489 0.08195 0.10263 0.12446 Eigenvalues --- 0.14944 0.15757 0.15768 0.17194 0.17604 Eigenvalues --- 0.18536 0.20608 0.21652 0.23167 0.27534 Eigenvalues --- 0.32678 0.35097 0.35652 0.35975 0.36156 Eigenvalues --- 0.36324 0.37086 0.38952 0.45080 0.50152 Eigenvalues --- 0.55049 1.08219 1.403731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 RFO step: Lambda=-2.72632316D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.23108 0.12008 -0.48626 0.13509 Iteration 1 RMS(Cart)= 0.01174637 RMS(Int)= 0.00014078 Iteration 2 RMS(Cart)= 0.00021777 RMS(Int)= 0.00007814 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00007814 Iteration 1 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58448 0.00027 -0.00088 0.00031 -0.00057 2.58391 R2 6.48263 -0.00094 0.00653 0.00770 0.01423 6.49686 R3 2.82105 0.00042 -0.00082 0.00057 -0.00025 2.82080 R4 2.27262 -0.00101 -0.00039 0.00016 -0.00024 2.27237 R5 1.83115 0.00006 -0.00003 0.00004 0.00001 1.83116 R6 1.90478 0.00017 -0.00022 0.00028 0.00006 1.90485 R7 2.80363 0.00081 -0.00109 0.00166 0.00056 2.80419 R8 2.23574 -0.09064 0.00000 0.00000 0.00000 2.23574 R9 2.03907 0.00004 -0.00004 0.00010 0.00006 2.03913 R10 2.03963 0.00012 -0.00025 0.00015 -0.00009 2.03954 R11 2.05282 -0.00015 0.00025 -0.00014 0.00011 2.05294 R12 2.04664 0.00002 0.00016 -0.00022 -0.00006 2.04658 R13 2.05528 -0.00011 0.00036 -0.00022 0.00014 2.05542 R14 2.03948 -0.00005 0.00009 -0.00024 -0.00014 2.03934 R15 6.13315 0.00102 0.00489 0.00807 0.01297 6.14613 A1 1.60821 -0.00007 -0.00021 -0.00354 -0.00374 1.60446 A2 1.93992 0.00048 0.00026 0.00024 0.00049 1.94042 A3 2.11140 0.00077 0.00010 0.00041 0.00051 2.11191 A4 1.27378 0.00356 -0.00223 -0.00097 -0.00317 1.27061 A5 1.77780 -0.00418 0.00360 0.00282 0.00638 1.78419 A6 2.23110 -0.00129 -0.00029 -0.00070 -0.00099 2.23011 A7 1.93884 0.00018 0.00021 0.00018 0.00039 1.93923 A8 2.72441 0.00050 0.00526 0.00676 0.01198 2.73639 A9 1.58023 -0.00035 -0.00340 -0.00399 -0.00757 1.57265 A10 1.96540 -0.00014 0.00020 -0.00149 -0.00149 1.96390 A11 1.92455 0.00001 -0.00034 0.00010 -0.00025 1.92430 A12 1.91136 0.00014 -0.00082 0.00042 -0.00041 1.91096 A13 1.86716 -0.00014 0.00144 -0.00036 0.00109 1.86825 A14 1.93895 -0.00007 0.00020 -0.00015 0.00004 1.93899 A15 1.91251 0.00003 0.00006 -0.00030 -0.00024 1.91227 A16 1.90786 0.00002 -0.00049 0.00028 -0.00021 1.90766 A17 1.88984 0.00012 0.00043 -0.00020 0.00023 1.89007 A18 1.99836 -0.00008 0.00047 -0.00078 -0.00031 1.99805 A19 1.88735 -0.00025 0.00046 -0.00050 -0.00004 1.88732 A20 1.89233 -0.00001 -0.00030 0.00031 0.00001 1.89234 A21 1.88411 0.00010 -0.00030 0.00102 0.00072 1.88483 A22 1.90878 0.00013 -0.00080 0.00026 -0.00054 1.90824 A23 1.33595 -0.01109 -0.00443 -0.00300 -0.00750 1.32845 D1 1.86816 -0.00288 0.00170 0.00241 0.00409 1.87225 D2 3.13473 0.00088 -0.00080 -0.00004 -0.00084 3.13389 D3 0.03190 0.00197 -0.00245 0.00124 -0.00120 0.03070 D4 2.86919 0.00013 0.02953 0.01077 0.04039 2.90958 D5 -0.02734 0.00014 0.01392 0.00074 0.01457 -0.01277 D6 0.92355 -0.00010 0.02902 0.00932 0.03842 0.96197 D7 -1.97298 -0.00010 0.01341 -0.00070 0.01260 -1.96038 D8 -1.27974 0.00017 0.03020 0.01072 0.04102 -1.23872 D9 2.10691 0.00018 0.01459 0.00070 0.01520 2.12211 D10 0.61309 -0.00006 -0.00373 0.00152 -0.00220 0.61089 D11 2.75182 -0.00004 -0.00426 0.00168 -0.00258 2.74924 D12 -1.46551 -0.00002 -0.00446 0.00204 -0.00243 -1.46794 D13 2.10735 0.00117 -0.00496 -0.00294 -0.00789 2.09946 D14 -2.03711 0.00119 -0.00549 -0.00279 -0.00827 -2.04537 D15 0.02874 0.00120 -0.00569 -0.00243 -0.00811 0.02063 D16 -2.57058 -0.00117 -0.00192 0.00017 -0.00176 -2.57235 D17 -0.43185 -0.00115 -0.00245 0.00032 -0.00214 -0.43399 D18 1.63400 -0.00114 -0.00266 0.00068 -0.00199 1.63201 D19 1.68799 -0.00016 -0.00192 -0.00232 -0.00424 1.68375 D20 -0.05428 0.00239 -0.00402 0.00002 -0.00400 -0.05828 D21 -1.40782 0.00107 -0.00388 -0.00083 -0.00471 -1.41253 D22 2.00188 0.00010 0.00246 0.00389 0.00614 2.00802 D23 -2.16803 0.00013 0.00270 0.00363 0.00612 -2.16191 D24 -0.03543 0.00006 0.00233 0.00307 0.00519 -0.03024 D25 -1.03302 -0.00002 -0.00571 -0.00210 -0.00760 -1.04062 D26 1.08026 0.00000 -0.00546 -0.00237 -0.00762 1.07264 D27 -3.07033 -0.00007 -0.00584 -0.00292 -0.00855 -3.07888 Item Value Threshold Converged? Maximum Force 0.000982 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.032193 0.001800 NO RMS Displacement 0.011910 0.001200 NO Predicted change in Energy=-1.217417D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437301 0.755438 -0.226629 2 8 0 -0.796088 1.506422 0.719153 3 7 0 1.330922 -1.228798 -0.695158 4 1 0 1.855239 -2.025208 -1.022095 5 6 0 -1.772639 -0.601110 0.298244 6 1 0 -2.023409 -0.544684 1.346242 7 1 0 -2.587332 -1.017462 -0.274264 8 1 0 -0.889347 -1.220075 0.168350 9 6 0 2.075740 -0.432061 0.311051 10 1 0 2.300134 -1.073595 1.154247 11 1 0 3.007164 -0.004021 -0.052653 12 1 0 1.429766 0.359999 0.657423 13 8 0 -1.631879 1.186288 -1.332291 14 1 0 1.089785 -0.566575 -1.645443 15 1 0 -0.572749 2.384356 0.375169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367346 0.000000 3 N 3.437989 3.742442 0.000000 4 H 4.382417 4.746988 1.008001 0.000000 5 C 1.492704 2.360616 3.318573 4.114954 0.000000 6 H 2.123150 2.471153 3.985833 4.779632 1.079059 7 H 2.113768 3.250450 3.946457 4.616410 1.079277 8 H 2.087801 2.783140 2.382292 3.098088 1.086367 9 C 3.747094 3.488790 1.483915 2.089023 3.852111 10 H 4.384131 4.053688 2.093743 2.416602 4.188491 11 H 4.512240 4.164354 2.173173 2.520306 4.829716 12 H 3.026218 2.504500 2.088904 2.948053 3.362756 13 O 1.202489 2.238181 3.875147 4.750781 2.423479 14 H 3.185422 3.666763 1.183101 1.761276 3.460142 15 H 1.939841 0.969006 4.221900 5.224148 3.218487 6 7 8 9 10 6 H 0.000000 7 H 1.779766 0.000000 8 H 1.769090 1.766384 0.000000 9 C 4.229341 4.735982 3.071331 0.000000 10 H 4.360004 5.092260 3.341592 1.083004 0.000000 11 H 5.249370 5.689864 4.087839 1.087681 1.760821 12 H 3.635566 4.347702 2.848528 1.079173 1.749161 13 O 3.213114 2.624658 2.931529 4.366471 5.172105 14 H 4.317712 3.950268 2.762946 2.195011 3.091970 15 H 3.409791 4.006578 3.624214 3.866627 4.562657 11 12 13 14 15 11 H 0.000000 12 H 1.767740 0.000000 13 O 4.957320 3.743713 0.000000 14 H 2.555345 2.505458 3.252391 0.000000 15 H 4.324713 2.861425 2.339346 3.943968 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.319581 -0.000837 0.061457 2 8 0 -1.052339 -1.236329 -0.459865 3 7 0 2.027565 0.719037 0.374766 4 1 0 2.841390 1.295460 0.521363 5 6 0 -1.006332 1.078328 -0.921113 6 1 0 -1.228741 0.746828 -1.923615 7 1 0 -1.567391 1.966033 -0.672047 8 1 0 0.055926 1.288944 -0.834846 9 6 0 2.369017 -0.618765 -0.169016 10 1 0 2.876002 -0.481450 -1.116122 11 1 0 3.005110 -1.219140 0.477501 12 1 0 1.448568 -1.149665 -0.357516 13 8 0 -1.713479 0.122903 1.190843 14 1 0 1.493623 0.610494 1.424934 15 1 0 -1.249520 -1.935711 0.181195 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4821187 1.6587454 1.5626957 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 243.5275499450 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.38D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002721 0.001274 0.000692 Ang= 0.35 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320865. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.206425994 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138065 -0.000153163 0.000845871 2 8 0.000499427 0.000149242 0.000119463 3 7 -0.019563669 0.051823681 -0.074520607 4 1 0.000297635 0.000040558 -0.000244365 5 6 -0.000255685 -0.000483519 -0.000055474 6 1 -0.000023947 -0.000060842 0.000019223 7 1 -0.000142819 -0.000128471 0.000001796 8 1 -0.000051663 0.000138769 0.000028171 9 6 0.000548976 0.000561497 0.000766382 10 1 0.000083849 -0.000018779 0.000000569 11 1 -0.000123862 -0.000096717 -0.000027782 12 1 -0.000081177 -0.000103615 -0.000094760 13 8 -0.000368347 0.000479416 -0.001090967 14 1 0.018980797 -0.052231764 0.074187189 15 1 0.000062419 0.000083707 0.000065291 ------------------------------------------------------------------- Cartesian Forces: Max 0.074520607 RMS 0.019560910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090512231 RMS 0.011356003 Search for a local minimum. Step number 33 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 27 29 30 31 32 33 DE= -1.47D-05 DEPred=-1.22D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 8.18D-02 DXNew= 1.6924D+00 2.4527D-01 Trust test= 1.21D+00 RLast= 8.18D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 -1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00132 0.00189 0.00304 0.00488 0.00759 Eigenvalues --- 0.01272 0.02985 0.03711 0.05667 0.05837 Eigenvalues --- 0.06539 0.07488 0.08208 0.10336 0.12762 Eigenvalues --- 0.14910 0.15683 0.16080 0.17244 0.17648 Eigenvalues --- 0.18318 0.20694 0.21494 0.22847 0.26954 Eigenvalues --- 0.32726 0.35187 0.35630 0.35970 0.36158 Eigenvalues --- 0.36284 0.37027 0.38361 0.45047 0.49808 Eigenvalues --- 0.55009 1.06570 1.321471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-2.72872670D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.49290 -1.31605 -0.80653 0.51744 0.11223 Iteration 1 RMS(Cart)= 0.00961109 RMS(Int)= 0.00016037 Iteration 2 RMS(Cart)= 0.00018602 RMS(Int)= 0.00005595 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005595 Iteration 1 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58391 0.00052 -0.00022 0.00012 -0.00011 2.58380 R2 6.49686 -0.00101 0.01186 0.01035 0.02222 6.51907 R3 2.82080 0.00059 0.00089 -0.00017 0.00072 2.82153 R4 2.27237 -0.00078 -0.00006 0.00012 0.00009 2.27246 R5 1.83116 0.00007 0.00006 -0.00001 0.00005 1.83121 R6 1.90485 0.00020 0.00045 0.00012 0.00058 1.90542 R7 2.80419 0.00084 0.00304 -0.00004 0.00300 2.80719 R8 2.23574 -0.09051 0.00000 0.00000 0.00000 2.23574 R9 2.03913 0.00002 0.00037 -0.00011 0.00025 2.03938 R10 2.03954 0.00016 0.00009 -0.00010 -0.00001 2.03953 R11 2.05294 -0.00012 -0.00046 0.00034 -0.00012 2.05282 R12 2.04658 0.00003 -0.00021 0.00008 -0.00013 2.04645 R13 2.05542 -0.00013 -0.00032 0.00009 -0.00023 2.05519 R14 2.03934 -0.00006 -0.00037 -0.00008 -0.00045 2.03889 R15 6.14613 0.00115 0.02339 0.01371 0.03708 6.18321 A1 1.60446 -0.00010 -0.00845 -0.00146 -0.00991 1.59455 A2 1.94042 0.00046 0.00037 0.00016 0.00052 1.94094 A3 2.11191 0.00070 0.00012 -0.00003 0.00013 2.11203 A4 1.27061 0.00364 0.00092 -0.00279 -0.00192 1.26869 A5 1.78419 -0.00424 0.00518 0.00340 0.00866 1.79285 A6 2.23011 -0.00120 -0.00057 -0.00015 -0.00073 2.22939 A7 1.93923 0.00019 0.00061 0.00015 0.00077 1.93999 A8 2.73639 0.00021 0.00943 0.00564 0.01518 2.75157 A9 1.57265 -0.00011 -0.00643 -0.00291 -0.00917 1.56348 A10 1.96390 -0.00009 -0.00207 -0.00165 -0.00354 1.96037 A11 1.92430 0.00007 0.00034 -0.00029 0.00005 1.92435 A12 1.91096 0.00016 0.00028 -0.00003 0.00025 1.91121 A13 1.86825 -0.00014 -0.00043 0.00044 0.00000 1.86825 A14 1.93899 -0.00010 -0.00015 0.00007 -0.00008 1.93891 A15 1.91227 0.00000 -0.00085 -0.00001 -0.00085 1.91141 A16 1.90766 0.00001 0.00081 -0.00017 0.00064 1.90830 A17 1.89007 0.00009 0.00032 -0.00047 -0.00015 1.88992 A18 1.99805 -0.00010 -0.00129 0.00019 -0.00110 1.99696 A19 1.88732 -0.00019 -0.00120 0.00037 -0.00083 1.88649 A20 1.89234 0.00000 0.00033 0.00006 0.00039 1.89273 A21 1.88483 0.00008 0.00185 -0.00034 0.00151 1.88634 A22 1.90824 0.00013 0.00018 0.00015 0.00033 1.90857 A23 1.32845 -0.01101 -0.00526 -0.00285 -0.00791 1.32054 D1 1.87225 -0.00293 0.00275 0.00161 0.00442 1.87667 D2 3.13389 0.00091 0.00037 -0.00198 -0.00164 3.13225 D3 0.03070 0.00201 0.00194 -0.00148 0.00041 0.03112 D4 2.90958 0.00016 0.02451 0.00376 0.02826 2.93784 D5 -0.01277 0.00013 0.00972 -0.00623 0.00357 -0.00920 D6 0.96197 -0.00004 0.02149 0.00288 0.02434 0.98631 D7 -1.96038 -0.00008 0.00670 -0.00711 -0.00036 -1.96074 D8 -1.23872 0.00011 0.02329 0.00392 0.02712 -1.21160 D9 2.12211 0.00008 0.00850 -0.00607 0.00243 2.12454 D10 0.61089 -0.00006 0.00296 0.00470 0.00766 0.61855 D11 2.74924 -0.00003 0.00318 0.00458 0.00776 2.75700 D12 -1.46794 -0.00001 0.00404 0.00461 0.00866 -1.45928 D13 2.09946 0.00119 -0.00631 0.00184 -0.00449 2.09497 D14 -2.04537 0.00121 -0.00610 0.00173 -0.00439 -2.04977 D15 0.02063 0.00123 -0.00523 0.00176 -0.00349 0.01713 D16 -2.57235 -0.00119 0.00127 0.00416 0.00546 -2.56689 D17 -0.43399 -0.00117 0.00149 0.00404 0.00556 -0.42844 D18 1.63201 -0.00114 0.00236 0.00408 0.00645 1.63846 D19 1.68375 0.00000 -0.00868 0.00351 -0.00517 1.67859 D20 -0.05828 0.00264 -0.00187 0.00309 0.00120 -0.05708 D21 -1.41253 0.00125 -0.00684 0.00409 -0.00277 -1.41531 D22 2.00802 0.00007 0.01044 0.00009 0.01062 2.01864 D23 -2.16191 0.00007 0.01024 -0.00005 0.01028 -2.15162 D24 -0.03024 0.00003 0.00872 0.00054 0.00936 -0.02088 D25 -1.04062 0.00001 0.00268 -0.00538 -0.00279 -1.04341 D26 1.07264 0.00001 0.00249 -0.00552 -0.00313 1.06951 D27 -3.07888 -0.00003 0.00097 -0.00492 -0.00405 -3.08293 Item Value Threshold Converged? Maximum Force 0.001187 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.034863 0.001800 NO RMS Displacement 0.009735 0.001200 NO Predicted change in Energy=-5.778249D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439716 0.758265 -0.225581 2 8 0 -0.784994 1.503635 0.715293 3 7 0 1.335546 -1.236091 -0.695911 4 1 0 1.873688 -2.022821 -1.024754 5 6 0 -1.774412 -0.599379 0.297956 6 1 0 -2.020636 -0.544971 1.347276 7 1 0 -2.591962 -1.013847 -0.271834 8 1 0 -0.892105 -1.218745 0.163872 9 6 0 2.071098 -0.431766 0.313415 10 1 0 2.303498 -1.072671 1.154827 11 1 0 2.996920 0.008090 -0.050133 12 1 0 1.415154 0.351511 0.660269 13 8 0 -1.643582 1.192702 -1.328210 14 1 0 1.090276 -0.576602 -1.647039 15 1 0 -0.560767 2.381603 0.371900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367289 0.000000 3 N 3.449745 3.740893 0.000000 4 H 4.399064 4.746814 1.008305 0.000000 5 C 1.493087 2.361310 3.326411 4.133326 0.000000 6 H 2.123622 2.474469 3.989513 4.793363 1.079194 7 H 2.114283 3.252271 3.956583 4.639714 1.079274 8 H 2.088090 2.779728 2.387876 3.115923 1.086305 9 C 3.745998 3.473406 1.485501 2.088329 3.849192 10 H 4.389704 4.045902 2.094963 2.416215 4.193756 11 H 4.503030 4.138285 2.173748 2.517168 4.822426 12 H 3.016696 2.484163 2.089507 2.947373 3.347953 13 O 1.202534 2.238248 3.895387 4.775234 2.423445 14 H 3.194256 3.663964 1.183101 1.758557 3.462652 15 H 1.940298 0.969033 4.221840 5.222658 3.219418 6 7 8 9 10 6 H 0.000000 7 H 1.779825 0.000000 8 H 1.768615 1.766731 0.000000 9 C 4.221845 4.735553 3.069572 0.000000 10 H 4.360463 5.099446 3.348911 1.082933 0.000000 11 H 5.237795 5.685869 4.083556 1.087560 1.760911 12 H 3.616671 4.334743 2.834705 1.078932 1.749868 13 O 3.212461 2.623779 2.933616 4.374092 5.184287 14 H 4.317950 3.954902 2.760720 2.196899 3.093290 15 H 3.412830 4.008644 3.621541 3.852945 4.555107 11 12 13 14 15 11 H 0.000000 12 H 1.767652 0.000000 13 O 4.956919 3.743997 0.000000 14 H 2.554851 2.508108 3.272013 0.000000 15 H 4.297535 2.847577 2.340159 3.943733 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322632 -0.002209 0.059501 2 8 0 -1.040753 -1.235492 -0.459187 3 7 0 2.035138 0.721856 0.378645 4 1 0 2.857049 1.284590 0.535079 5 6 0 -1.006660 1.080360 -0.919026 6 1 0 -1.222904 0.750756 -1.923645 7 1 0 -1.571005 1.966264 -0.670991 8 1 0 0.054753 1.292601 -0.827289 9 6 0 2.365176 -0.618520 -0.170153 10 1 0 2.880283 -0.482220 -1.112931 11 1 0 2.989942 -1.228426 0.478283 12 1 0 1.439729 -1.137375 -0.366195 13 8 0 -1.727767 0.118583 1.185273 14 1 0 1.497284 0.615252 1.427013 15 1 0 -1.238244 -1.936951 0.179544 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4888744 1.6561207 1.5591641 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 243.4589644211 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.38D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000977 0.000887 -0.000294 Ang= -0.15 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320835. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.206448976 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188237 -0.000402902 0.000401615 2 8 0.000327838 0.000208025 0.000332767 3 7 -0.019215508 0.051431082 -0.074289435 4 1 0.000053797 -0.000135070 -0.000036570 5 6 -0.000177049 -0.000195671 0.000047145 6 1 -0.000004180 -0.000056651 -0.000031632 7 1 -0.000090292 -0.000083586 0.000001494 8 1 0.000006929 -0.000009057 0.000030784 9 6 0.000138439 0.000440459 0.000068230 10 1 0.000008129 -0.000044278 -0.000008042 11 1 -0.000046172 -0.000087099 0.000003317 12 1 0.000000813 -0.000075221 0.000004452 13 8 -0.000444168 0.000550214 -0.000872788 14 1 0.019241344 -0.051587639 0.074334787 15 1 0.000011842 0.000047394 0.000013877 ------------------------------------------------------------------- Cartesian Forces: Max 0.074334787 RMS 0.019489440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090429181 RMS 0.011341210 Search for a local minimum. Step number 34 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 DE= -2.30D-05 DEPred=-5.78D-06 R= 3.98D+00 TightC=F SS= 1.41D+00 RLast= 7.31D-02 DXNew= 1.6924D+00 2.1930D-01 Trust test= 3.98D+00 RLast= 7.31D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00133 0.00172 0.00363 0.00519 0.00858 Eigenvalues --- 0.01206 0.02103 0.03485 0.05680 0.05831 Eigenvalues --- 0.06530 0.07577 0.08217 0.10875 0.12836 Eigenvalues --- 0.14940 0.15356 0.15939 0.17208 0.17689 Eigenvalues --- 0.18443 0.20701 0.21423 0.23160 0.26979 Eigenvalues --- 0.32806 0.34452 0.35600 0.35970 0.36158 Eigenvalues --- 0.36298 0.36978 0.37875 0.44434 0.49097 Eigenvalues --- 0.54910 1.05679 1.311671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-2.67314189D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.82081 -0.83012 -0.26745 0.36475 -0.08800 Iteration 1 RMS(Cart)= 0.01111782 RMS(Int)= 0.00020482 Iteration 2 RMS(Cart)= 0.00021564 RMS(Int)= 0.00011168 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00011168 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58380 0.00054 0.00007 0.00057 0.00064 2.58444 R2 6.51907 -0.00069 0.02012 0.01021 0.03033 6.54940 R3 2.82153 0.00039 0.00045 0.00060 0.00105 2.82258 R4 2.27246 -0.00094 0.00020 0.00009 0.00029 2.27275 R5 1.83121 0.00004 0.00004 0.00003 0.00007 1.83128 R6 1.90542 0.00015 0.00045 0.00011 0.00056 1.90598 R7 2.80719 0.00022 0.00237 -0.00021 0.00216 2.80935 R8 2.23574 -0.09043 0.00000 0.00000 0.00000 2.23574 R9 2.03938 -0.00003 0.00010 0.00012 0.00022 2.03960 R10 2.03953 0.00010 0.00004 -0.00003 0.00001 2.03954 R11 2.05282 0.00001 -0.00001 0.00020 0.00019 2.05301 R12 2.04645 0.00002 -0.00010 0.00009 -0.00001 2.04644 R13 2.05519 -0.00008 -0.00022 -0.00001 -0.00023 2.05496 R14 2.03889 -0.00005 -0.00034 -0.00010 -0.00044 2.03845 R15 6.18321 0.00089 0.02830 0.01031 0.03861 6.22182 A1 1.59455 0.00040 -0.00648 -0.00021 -0.00668 1.58787 A2 1.94094 0.00042 0.00045 -0.00061 -0.00020 1.94074 A3 2.11203 0.00053 0.00040 -0.00031 0.00011 2.11214 A4 1.26869 0.00299 -0.00245 -0.00279 -0.00523 1.26346 A5 1.79285 -0.00396 0.00592 0.00323 0.00914 1.80199 A6 2.22939 -0.00099 -0.00094 0.00094 0.00002 2.22941 A7 1.93999 0.00005 0.00064 -0.00025 0.00038 1.94038 A8 2.75157 0.00000 0.01230 0.00425 0.01653 2.76810 A9 1.56348 -0.00004 -0.00731 -0.00406 -0.01156 1.55193 A10 1.96037 0.00005 -0.00307 0.00064 -0.00264 1.95772 A11 1.92435 0.00006 -0.00031 0.00024 -0.00007 1.92429 A12 1.91121 0.00009 0.00044 -0.00022 0.00022 1.91143 A13 1.86825 0.00000 -0.00008 0.00129 0.00121 1.86947 A14 1.93891 -0.00007 -0.00004 -0.00036 -0.00040 1.93851 A15 1.91141 -0.00004 -0.00051 -0.00092 -0.00143 1.90998 A16 1.90830 -0.00003 0.00050 0.00002 0.00052 1.90882 A17 1.88992 -0.00005 -0.00032 -0.00028 -0.00060 1.88932 A18 1.99696 -0.00004 -0.00082 0.00012 -0.00070 1.99626 A19 1.88649 0.00000 -0.00071 0.00053 -0.00017 1.88632 A20 1.89273 0.00002 0.00036 -0.00026 0.00010 1.89283 A21 1.88634 0.00002 0.00115 -0.00039 0.00076 1.88710 A22 1.90857 0.00006 0.00045 0.00023 0.00068 1.90925 A23 1.32054 -0.01142 -0.00527 -0.00304 -0.00830 1.31224 D1 1.87667 -0.00255 0.00349 0.00369 0.00718 1.88385 D2 3.13225 0.00078 -0.00178 0.00066 -0.00112 3.13113 D3 0.03112 0.00178 0.00050 0.00006 0.00056 0.03168 D4 2.93784 0.00000 0.01575 0.00408 0.01998 2.95782 D5 -0.00920 -0.00009 -0.00299 -0.00530 -0.00840 -0.01760 D6 0.98631 -0.00002 0.01295 0.00438 0.01743 1.00374 D7 -1.96074 -0.00011 -0.00579 -0.00500 -0.01094 -1.97168 D8 -1.21160 -0.00001 0.01535 0.00425 0.01973 -1.19187 D9 2.12454 -0.00010 -0.00339 -0.00513 -0.00864 2.11590 D10 0.61855 -0.00018 0.00469 0.00521 0.00991 0.62846 D11 2.75700 -0.00018 0.00473 0.00478 0.00951 2.76652 D12 -1.45928 -0.00016 0.00553 0.00542 0.01095 -1.44833 D13 2.09497 0.00137 -0.00379 0.00402 0.00023 2.09520 D14 -2.04977 0.00138 -0.00374 0.00359 -0.00016 -2.04993 D15 0.01713 0.00139 -0.00295 0.00423 0.00127 0.01841 D16 -2.56689 -0.00122 0.00226 0.00582 0.00809 -2.55880 D17 -0.42844 -0.00121 0.00231 0.00539 0.00770 -0.42074 D18 1.63846 -0.00120 0.00310 0.00603 0.00913 1.64759 D19 1.67859 -0.00036 -0.00139 0.00400 0.00262 1.68121 D20 -0.05708 0.00155 0.00251 0.00227 0.00476 -0.05232 D21 -1.41531 0.00077 0.00126 0.00334 0.00460 -1.41070 D22 2.01864 0.00004 0.00950 0.00385 0.01303 2.03167 D23 -2.15162 -0.00001 0.00919 0.00340 0.01227 -2.13936 D24 -0.02088 0.00005 0.00870 0.00417 0.01254 -0.00834 D25 -1.04341 0.00000 -0.00087 -0.00075 -0.00130 -1.04471 D26 1.06951 -0.00004 -0.00118 -0.00120 -0.00206 1.06745 D27 -3.08293 0.00001 -0.00168 -0.00043 -0.00178 -3.08472 Item Value Threshold Converged? Maximum Force 0.001016 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.037466 0.001800 NO RMS Displacement 0.011266 0.001200 NO Predicted change in Energy=-7.679133D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441601 0.763535 -0.223092 2 8 0 -0.778070 1.501315 0.718081 3 7 0 1.340449 -1.249294 -0.692606 4 1 0 1.891766 -2.027873 -1.019935 5 6 0 -1.775809 -0.597148 0.294415 6 1 0 -2.023859 -0.547305 1.343652 7 1 0 -2.592211 -1.010169 -0.278078 8 1 0 -0.892806 -1.215785 0.160728 9 6 0 2.067992 -0.429737 0.311940 10 1 0 2.312653 -1.064510 1.154517 11 1 0 2.985999 0.021617 -0.056931 12 1 0 1.401789 0.344966 0.657772 13 8 0 -1.650989 1.204988 -1.322061 14 1 0 1.085845 -0.596428 -1.645848 15 1 0 -0.553142 2.380742 0.378792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367625 0.000000 3 N 3.465794 3.747534 0.000000 4 H 4.420210 4.754355 1.008603 0.000000 5 C 1.493643 2.361890 3.333252 4.150373 0.000000 6 H 2.124150 2.477937 3.994709 4.807363 1.079310 7 H 2.114936 3.254380 3.961670 4.657480 1.079280 8 H 2.089546 2.776047 2.390968 3.131660 1.086406 9 C 3.745318 3.463233 1.486643 2.087819 3.847485 10 H 4.397042 4.040606 2.095517 2.415255 4.204013 11 H 4.492404 4.118053 2.174197 2.514982 4.814679 12 H 3.005992 2.468312 2.090203 2.947057 3.334177 13 O 1.202688 2.238745 3.920257 4.805599 2.424102 14 H 3.203392 3.669178 1.183101 1.757928 3.457410 15 H 1.940871 0.969073 4.232108 5.231624 3.220227 6 7 8 9 10 6 H 0.000000 7 H 1.779683 0.000000 8 H 1.767895 1.767146 0.000000 9 C 4.221551 4.733129 3.067093 0.000000 10 H 4.371339 5.110085 3.359385 1.082927 0.000000 11 H 5.232970 5.677140 4.077213 1.087439 1.760873 12 H 3.605779 4.320213 2.819249 1.078699 1.750158 13 O 3.211789 2.623493 2.938307 4.378711 5.195625 14 H 4.313905 3.945893 2.749978 2.196664 3.092928 15 H 3.415760 4.010929 3.619106 3.843645 4.547998 11 12 13 14 15 11 H 0.000000 12 H 1.767789 0.000000 13 O 4.950008 3.738828 0.000000 14 H 2.552885 2.508527 3.292445 0.000000 15 H 4.275610 2.836188 2.341061 3.955879 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.326241 -0.002258 0.058505 2 8 0 -1.035975 -1.232404 -0.463880 3 7 0 2.047527 0.724483 0.376727 4 1 0 2.879013 1.271904 0.538718 5 6 0 -1.004949 1.086284 -0.912482 6 1 0 -1.220865 0.764211 -1.919735 7 1 0 -1.566809 1.972418 -0.659642 8 1 0 0.057262 1.294426 -0.819409 9 6 0 2.360332 -0.623264 -0.167183 10 1 0 2.884835 -0.496690 -1.106122 11 1 0 2.970677 -1.240884 0.487452 12 1 0 1.428271 -1.127446 -0.368815 13 8 0 -1.739930 0.112022 1.182008 14 1 0 1.503084 0.626984 1.422578 15 1 0 -1.235773 -1.937821 0.169814 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4929921 1.6520984 1.5534347 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 243.3309545485 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.39D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001609 0.000596 0.000576 Ang= -0.21 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320850. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.206459436 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000350880 -0.000522929 0.000117606 2 8 0.000053344 0.000149996 0.000246451 3 7 -0.019491492 0.051051672 -0.074146590 4 1 -0.000188495 -0.000125032 -0.000016085 5 6 -0.000094314 0.000023179 0.000079314 6 1 -0.000000656 0.000005377 -0.000056734 7 1 -0.000036094 -0.000038994 -0.000011328 8 1 0.000000491 -0.000025576 -0.000035038 9 6 -0.000082837 0.000062320 -0.000191678 10 1 -0.000015906 -0.000014168 0.000010645 11 1 -0.000003122 -0.000040168 0.000001386 12 1 0.000058049 -0.000004093 0.000042375 13 8 -0.000470173 0.000459686 -0.000419449 14 1 0.019944280 -0.051000417 0.074387324 15 1 -0.000023954 0.000019148 -0.000008201 ------------------------------------------------------------------- Cartesian Forces: Max 0.074387324 RMS 0.019446471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090308818 RMS 0.011324359 Search for a local minimum. Step number 35 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 DE= -1.05D-05 DEPred=-7.68D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 7.44D-02 DXNew= 1.6924D+00 2.2306D-01 Trust test= 1.36D+00 RLast= 7.44D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00114 0.00169 0.00288 0.00513 0.00871 Eigenvalues --- 0.01146 0.01810 0.03548 0.05703 0.06353 Eigenvalues --- 0.06804 0.07619 0.08228 0.11028 0.12945 Eigenvalues --- 0.14971 0.15241 0.15917 0.17250 0.17674 Eigenvalues --- 0.18736 0.20712 0.21655 0.23604 0.28726 Eigenvalues --- 0.32812 0.33689 0.35626 0.35969 0.36160 Eigenvalues --- 0.36314 0.37045 0.38162 0.43407 0.49038 Eigenvalues --- 0.54885 0.98292 1.310691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-2.64922266D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.20618 0.00573 -0.54858 0.26591 0.07076 Iteration 1 RMS(Cart)= 0.00727537 RMS(Int)= 0.00004644 Iteration 2 RMS(Cart)= 0.00003516 RMS(Int)= 0.00004061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004061 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58444 0.00027 0.00037 -0.00005 0.00032 2.58476 R2 6.54940 -0.00066 0.00632 0.00721 0.01353 6.56293 R3 2.82258 0.00005 0.00046 -0.00021 0.00025 2.82283 R4 2.27275 -0.00137 0.00021 0.00003 0.00023 2.27298 R5 1.83128 0.00001 0.00003 0.00000 0.00002 1.83130 R6 1.90598 0.00000 0.00022 -0.00006 0.00017 1.90615 R7 2.80935 -0.00011 0.00095 -0.00038 0.00057 2.80991 R8 2.23574 -0.09031 0.00000 0.00000 0.00000 2.23574 R9 2.03960 -0.00005 0.00006 -0.00008 -0.00002 2.03958 R10 2.03954 0.00005 0.00006 0.00004 0.00010 2.03964 R11 2.05301 0.00002 -0.00002 0.00007 0.00005 2.05306 R12 2.04644 0.00001 -0.00001 0.00003 0.00002 2.04646 R13 2.05496 -0.00002 -0.00017 0.00003 -0.00014 2.05482 R14 2.03845 -0.00003 -0.00014 0.00000 -0.00014 2.03831 R15 6.22182 0.00090 0.01094 0.01102 0.02196 6.24378 A1 1.58787 0.00057 -0.00187 -0.00037 -0.00224 1.58564 A2 1.94074 0.00043 -0.00010 -0.00011 -0.00022 1.94052 A3 2.11214 0.00049 -0.00006 0.00016 0.00009 2.11223 A4 1.26346 0.00280 -0.00047 -0.00265 -0.00312 1.26034 A5 1.80199 -0.00386 0.00111 0.00305 0.00415 1.80614 A6 2.22941 -0.00096 0.00012 -0.00003 0.00009 2.22950 A7 1.94038 -0.00002 0.00011 -0.00016 -0.00005 1.94033 A8 2.76810 -0.00030 0.00227 0.00193 0.00423 2.77233 A9 1.55193 0.00021 -0.00155 -0.00162 -0.00308 1.54884 A10 1.95772 0.00009 -0.00084 0.00015 -0.00060 1.95712 A11 1.92429 -0.00001 0.00001 -0.00027 -0.00025 1.92403 A12 1.91143 0.00003 0.00033 -0.00001 0.00033 1.91176 A13 1.86947 0.00001 -0.00021 0.00043 0.00022 1.86968 A14 1.93851 -0.00001 -0.00012 0.00004 -0.00008 1.93844 A15 1.90998 0.00002 -0.00036 0.00004 -0.00032 1.90966 A16 1.90882 -0.00003 0.00034 -0.00022 0.00012 1.90894 A17 1.88932 -0.00004 -0.00029 -0.00010 -0.00039 1.88893 A18 1.99626 -0.00004 -0.00028 0.00003 -0.00025 1.99601 A19 1.88632 0.00011 -0.00024 0.00036 0.00011 1.88643 A20 1.89283 0.00001 0.00012 -0.00006 0.00006 1.89289 A21 1.88710 -0.00003 0.00024 -0.00014 0.00010 1.88721 A22 1.90925 -0.00001 0.00048 -0.00010 0.00038 1.90963 A23 1.31224 -0.01139 -0.00034 -0.00277 -0.00313 1.30911 D1 1.88385 -0.00242 0.00090 0.00344 0.00434 1.88819 D2 3.13113 0.00077 -0.00035 0.00045 0.00010 3.13123 D3 0.03168 0.00169 0.00079 0.00004 0.00083 0.03251 D4 2.95782 -0.00004 -0.00676 0.00376 -0.00304 2.95478 D5 -0.01760 -0.00010 -0.00793 -0.00285 -0.01074 -0.02834 D6 1.00374 0.00000 -0.00734 0.00346 -0.00392 0.99982 D7 -1.97168 -0.00005 -0.00851 -0.00315 -0.01161 -1.98330 D8 -1.19187 -0.00002 -0.00719 0.00433 -0.00290 -1.19477 D9 2.11590 -0.00007 -0.00836 -0.00228 -0.01059 2.10530 D10 0.62846 -0.00024 0.00422 -0.00201 0.00221 0.63066 D11 2.76652 -0.00024 0.00431 -0.00214 0.00216 2.76868 D12 -1.44833 -0.00025 0.00478 -0.00217 0.00260 -1.44573 D13 2.09520 0.00143 0.00194 -0.00351 -0.00157 2.09363 D14 -2.04993 0.00143 0.00203 -0.00364 -0.00161 -2.05154 D15 0.01841 0.00142 0.00250 -0.00367 -0.00117 0.01724 D16 -2.55880 -0.00119 0.00298 -0.00156 0.00142 -2.55738 D17 -0.42074 -0.00119 0.00307 -0.00169 0.00137 -0.41937 D18 1.64759 -0.00120 0.00354 -0.00172 0.00182 1.64941 D19 1.68121 -0.00029 0.00157 0.00284 0.00441 1.68562 D20 -0.05232 0.00136 0.00314 0.00126 0.00441 -0.04791 D21 -1.41070 0.00075 0.00292 0.00236 0.00528 -1.40543 D22 2.03167 -0.00001 0.00306 0.00070 0.00387 2.03554 D23 -2.13936 -0.00005 0.00283 0.00056 0.00350 -2.13586 D24 -0.00834 -0.00001 0.00307 0.00072 0.00390 -0.00443 D25 -1.04471 0.00002 0.00250 -0.00220 0.00019 -1.04452 D26 1.06745 -0.00002 0.00226 -0.00233 -0.00018 1.06726 D27 -3.08472 0.00002 0.00250 -0.00217 0.00022 -3.08450 Item Value Threshold Converged? Maximum Force 0.000571 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.026921 0.001800 NO RMS Displacement 0.007292 0.001200 NO Predicted change in Energy=-3.225891D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443020 0.766398 -0.221150 2 8 0 -0.778066 1.499315 0.723061 3 7 0 1.341865 -1.255546 -0.687575 4 1 0 1.895695 -2.033682 -1.011976 5 6 0 -1.777755 -0.596498 0.290546 6 1 0 -2.026940 -0.550625 1.339684 7 1 0 -2.593546 -1.007550 -0.284325 8 1 0 -0.894525 -1.214633 0.155826 9 6 0 2.069768 -0.426979 0.309737 10 1 0 2.320002 -1.056173 1.154871 11 1 0 2.984594 0.025635 -0.065228 12 1 0 1.401700 0.346885 0.653618 13 8 0 -1.652380 1.212853 -1.318237 14 1 0 1.083438 -0.610674 -1.645220 15 1 0 -0.552827 2.380187 0.387717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367795 0.000000 3 N 3.472952 3.751434 0.000000 4 H 4.428643 4.758300 1.008692 0.000000 5 C 1.493776 2.361965 3.335130 4.154070 0.000000 6 H 2.124080 2.478339 3.994439 4.807997 1.079300 7 H 2.115324 3.255022 3.963783 4.662158 1.079331 8 H 2.089843 2.775037 2.390490 3.133677 1.086432 9 C 3.747756 3.462890 1.486942 2.087755 3.851304 10 H 4.401765 4.039183 2.095498 2.414702 4.213071 11 H 4.491860 4.117128 2.174235 2.514522 4.815973 12 H 3.005602 2.466637 2.090493 2.947088 3.336275 13 O 1.202811 2.239059 3.931441 4.818986 2.424388 14 H 3.210497 3.677771 1.183101 1.756620 3.454535 15 H 1.940999 0.969084 4.238474 5.238000 3.220333 6 7 8 9 10 6 H 0.000000 7 H 1.779671 0.000000 8 H 1.767708 1.767283 0.000000 9 C 4.226003 4.736716 3.071013 0.000000 10 H 4.380141 5.120215 3.369923 1.082937 0.000000 11 H 5.236538 5.677246 4.078565 1.087366 1.760861 12 H 3.609956 4.321600 2.821132 1.078626 1.750172 13 O 3.211650 2.623921 2.939370 4.381066 5.200438 14 H 4.311346 3.940781 2.742420 2.197373 3.093230 15 H 3.415978 4.011601 3.618461 3.842430 4.544253 11 12 13 14 15 11 H 0.000000 12 H 1.767906 0.000000 13 O 4.947833 3.737047 0.000000 14 H 2.552579 2.510550 3.304068 0.000000 15 H 4.273455 2.832878 2.341360 3.969312 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.328302 -0.002519 0.058450 2 8 0 -1.035736 -1.229741 -0.469940 3 7 0 2.052876 0.725711 0.372644 4 1 0 2.887035 1.269589 0.533372 5 6 0 -1.005542 1.091388 -0.906206 6 1 0 -1.221010 0.774930 -1.915323 7 1 0 -1.566913 1.976649 -0.649048 8 1 0 0.056828 1.298180 -0.811632 9 6 0 2.360445 -0.626581 -0.163739 10 1 0 2.887650 -0.506942 -1.102086 11 1 0 2.966591 -1.243388 0.495427 12 1 0 1.426538 -1.127343 -0.364958 13 8 0 -1.744051 0.105535 1.181940 14 1 0 1.508351 0.636979 1.419233 15 1 0 -1.236513 -1.938712 0.159481 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4938786 1.6493723 1.5495943 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 243.2393099994 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.39D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001413 0.000089 0.000195 Ang= -0.16 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320850. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.206464247 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000429979 -0.000493797 -0.000049695 2 8 -0.000061615 0.000129180 0.000134881 3 7 -0.019671017 0.050328996 -0.074607653 4 1 -0.000209780 -0.000192610 0.000135608 5 6 -0.000102048 0.000081791 0.000025793 6 1 -0.000000019 -0.000006768 -0.000038042 7 1 -0.000004849 0.000009140 -0.000004785 8 1 0.000030036 -0.000045171 0.000018633 9 6 -0.000161331 -0.000059540 -0.000303552 10 1 -0.000028530 0.000005187 0.000009020 11 1 0.000017641 -0.000005832 0.000004186 12 1 0.000045393 0.000010815 0.000049714 13 8 -0.000469964 0.000392828 -0.000147483 14 1 0.020208118 -0.050167645 0.074783100 15 1 -0.000022013 0.000013426 -0.000009726 ------------------------------------------------------------------- Cartesian Forces: Max 0.074783100 RMS 0.019439392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090298759 RMS 0.011322447 Search for a local minimum. Step number 36 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 DE= -4.81D-06 DEPred=-3.23D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 3.59D-02 DXNew= 1.6924D+00 1.0776D-01 Trust test= 1.49D+00 RLast= 3.59D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00095 0.00143 0.00280 0.00501 0.00871 Eigenvalues --- 0.01127 0.01731 0.03485 0.05705 0.06325 Eigenvalues --- 0.06640 0.07495 0.08233 0.11030 0.12398 Eigenvalues --- 0.14976 0.15389 0.16419 0.17261 0.17657 Eigenvalues --- 0.18575 0.20755 0.21643 0.23235 0.27545 Eigenvalues --- 0.32834 0.33826 0.35625 0.35965 0.36163 Eigenvalues --- 0.36337 0.37045 0.38386 0.43570 0.49238 Eigenvalues --- 0.54893 0.93237 1.601841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-2.65029350D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.62274 -0.15909 -0.73476 0.17998 0.09113 Iteration 1 RMS(Cart)= 0.00982354 RMS(Int)= 0.00004711 Iteration 2 RMS(Cart)= 0.00006325 RMS(Int)= 0.00002221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002221 Iteration 1 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58476 0.00012 0.00058 -0.00012 0.00045 2.58521 R2 6.56293 -0.00051 0.01517 0.00649 0.02165 6.58458 R3 2.82283 -0.00002 0.00047 -0.00017 0.00030 2.82313 R4 2.27298 -0.00162 0.00028 -0.00008 0.00019 2.27318 R5 1.83130 0.00001 0.00003 0.00000 0.00003 1.83134 R6 1.90615 -0.00001 0.00020 -0.00010 0.00011 1.90626 R7 2.80991 -0.00025 0.00049 -0.00038 0.00011 2.81002 R8 2.23574 -0.09030 0.00000 0.00000 0.00000 2.23574 R9 2.03958 -0.00004 0.00002 0.00001 0.00003 2.03961 R10 2.03964 0.00000 0.00008 -0.00004 0.00004 2.03968 R11 2.05306 0.00005 0.00014 0.00003 0.00017 2.05323 R12 2.04646 0.00000 0.00005 0.00003 0.00008 2.04654 R13 2.05482 0.00001 -0.00014 0.00007 -0.00008 2.05475 R14 2.03831 0.00000 -0.00015 0.00001 -0.00015 2.03816 R15 6.24378 0.00076 0.02034 0.01256 0.03291 6.27669 A1 1.58564 0.00079 -0.00146 -0.00113 -0.00258 1.58305 A2 1.94052 0.00046 -0.00041 -0.00010 -0.00051 1.94001 A3 2.11223 0.00040 0.00003 0.00008 0.00009 2.11233 A4 1.26034 0.00249 -0.00356 -0.00196 -0.00550 1.25484 A5 1.80614 -0.00373 0.00389 0.00331 0.00718 1.81332 A6 2.22950 -0.00089 0.00035 0.00005 0.00042 2.22992 A7 1.94033 -0.00003 -0.00010 0.00000 -0.00009 1.94023 A8 2.77233 -0.00023 0.00509 0.00100 0.00611 2.77844 A9 1.54884 0.00011 -0.00410 -0.00122 -0.00528 1.54356 A10 1.95712 0.00011 -0.00050 0.00045 -0.00001 1.95711 A11 1.92403 0.00000 -0.00018 -0.00024 -0.00042 1.92362 A12 1.91176 -0.00002 0.00027 -0.00024 0.00004 1.91180 A13 1.86968 0.00005 0.00060 0.00052 0.00112 1.87080 A14 1.93844 0.00000 -0.00021 -0.00005 -0.00027 1.93817 A15 1.90966 -0.00002 -0.00061 -0.00015 -0.00076 1.90890 A16 1.90894 0.00000 0.00016 0.00018 0.00034 1.90928 A17 1.88893 -0.00003 -0.00050 0.00004 -0.00047 1.88846 A18 1.99601 0.00000 -0.00016 0.00012 -0.00004 1.99597 A19 1.88643 0.00010 0.00022 0.00020 0.00041 1.88684 A20 1.89289 0.00000 -0.00002 -0.00010 -0.00012 1.89277 A21 1.88721 -0.00005 -0.00006 -0.00015 -0.00021 1.88699 A22 1.90963 -0.00003 0.00051 -0.00011 0.00040 1.91003 A23 1.30911 -0.01153 -0.00297 -0.00299 -0.00602 1.30309 D1 1.88819 -0.00225 0.00446 0.00241 0.00685 1.89504 D2 3.13123 0.00070 0.00007 -0.00015 -0.00008 3.13116 D3 0.03251 0.00158 0.00077 -0.00081 -0.00003 0.03248 D4 2.95478 -0.00009 -0.00398 0.00296 -0.00104 2.95374 D5 -0.02834 -0.00011 -0.01287 -0.00076 -0.01362 -0.04195 D6 0.99982 -0.00002 -0.00446 0.00246 -0.00202 0.99780 D7 -1.98330 -0.00005 -0.01336 -0.00126 -0.01460 -1.99790 D8 -1.19477 -0.00007 -0.00375 0.00327 -0.00049 -1.19525 D9 2.10530 -0.00010 -0.01265 -0.00045 -0.01307 2.09224 D10 0.63066 -0.00028 0.00409 0.00398 0.00807 0.63873 D11 2.76868 -0.00029 0.00389 0.00360 0.00749 2.77616 D12 -1.44573 -0.00029 0.00457 0.00398 0.00855 -1.43717 D13 2.09363 0.00151 0.00107 0.00191 0.00298 2.09661 D14 -2.05154 0.00149 0.00087 0.00153 0.00240 -2.04914 D15 0.01724 0.00150 0.00155 0.00191 0.00347 0.02071 D16 -2.55738 -0.00119 0.00331 0.00470 0.00800 -2.54938 D17 -0.41937 -0.00121 0.00311 0.00432 0.00742 -0.41195 D18 1.64941 -0.00120 0.00380 0.00470 0.00849 1.65790 D19 1.68562 -0.00054 0.00575 0.00130 0.00704 1.69266 D20 -0.04791 0.00078 0.00499 0.00049 0.00549 -0.04242 D21 -1.40543 0.00046 0.00660 0.00052 0.00713 -1.39830 D22 2.03554 -0.00002 0.00501 0.00099 0.00606 2.04161 D23 -2.13586 -0.00004 0.00452 0.00097 0.00555 -2.13031 D24 -0.00443 -0.00001 0.00524 0.00105 0.00634 0.00191 D25 -1.04452 0.00001 0.00097 -0.00060 0.00031 -1.04421 D26 1.06726 -0.00001 0.00047 -0.00062 -0.00020 1.06706 D27 -3.08450 0.00002 0.00119 -0.00054 0.00059 -3.08391 Item Value Threshold Converged? Maximum Force 0.000497 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.035752 0.001800 NO RMS Displacement 0.009856 0.001200 NO Predicted change in Energy=-3.874477D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.445120 0.770988 -0.218497 2 8 0 -0.778207 1.497781 0.729405 3 7 0 1.344301 -1.265154 -0.681490 4 1 0 1.901730 -2.042150 -1.002621 5 6 0 -1.778792 -0.595153 0.285645 6 1 0 -2.033637 -0.554011 1.333635 7 1 0 -2.590750 -1.005819 -0.294937 8 1 0 -0.893481 -1.211117 0.153945 9 6 0 2.071354 -0.424439 0.306315 10 1 0 2.329550 -1.046162 1.154633 11 1 0 2.981585 0.031050 -0.076158 12 1 0 1.400029 0.347396 0.648158 13 8 0 -1.656474 1.224533 -1.312401 14 1 0 1.079362 -0.629593 -1.643569 15 1 0 -0.553446 2.380765 0.399284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368035 0.000000 3 N 3.484409 3.758920 0.000000 4 H 4.441846 4.765826 1.008749 0.000000 5 C 1.493934 2.361878 3.337359 4.159288 0.000000 6 H 2.123933 2.480131 3.997114 4.812460 1.079315 7 H 2.115504 3.256164 3.962488 4.664459 1.079351 8 H 2.090875 2.771746 2.389256 3.137111 1.086523 9 C 3.751008 3.463226 1.486999 2.087840 3.853984 10 H 4.408589 4.038641 2.095237 2.414284 4.223390 11 H 4.490377 4.115370 2.174229 2.514474 4.815000 12 H 3.004229 2.464690 2.090787 2.947322 3.335373 13 O 1.202913 2.239417 3.949841 4.840248 2.424866 14 H 3.219544 3.688806 1.183101 1.755682 3.448493 15 H 1.941164 0.969101 4.249970 5.249324 3.220322 6 7 8 9 10 6 H 0.000000 7 H 1.779537 0.000000 8 H 1.767318 1.767587 0.000000 9 C 4.233571 4.736530 3.071209 0.000000 10 H 4.394503 5.129546 3.378834 1.082981 0.000000 11 H 5.242353 5.672203 4.075790 1.087325 1.760789 12 H 3.615587 4.318210 2.816629 1.078547 1.750009 13 O 3.210449 2.623467 2.943590 4.385892 5.208714 14 H 4.308158 3.928114 2.731545 2.197313 3.092965 15 H 3.417146 4.012668 3.616273 3.842835 4.541591 11 12 13 14 15 11 H 0.000000 12 H 1.768058 0.000000 13 O 4.946139 3.735689 0.000000 14 H 2.551799 2.511842 3.321484 0.000000 15 H 4.271259 2.830652 2.341668 3.987676 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331324 -0.002090 0.058189 2 8 0 -1.036850 -1.226175 -0.476994 3 7 0 2.061945 0.726723 0.367483 4 1 0 2.900097 1.264837 0.527200 5 6 0 -1.003630 1.097551 -0.898495 6 1 0 -1.222550 0.789825 -1.909584 7 1 0 -1.559933 1.983864 -0.633968 8 1 0 0.060151 1.298008 -0.805120 9 6 0 2.360091 -0.631851 -0.158400 10 1 0 2.891634 -0.522659 -1.095623 11 1 0 2.959083 -1.248864 0.507017 12 1 0 1.423036 -1.126398 -0.359927 13 8 0 -1.751968 0.098932 1.180621 14 1 0 1.515218 0.649711 1.413851 15 1 0 -1.240633 -1.939099 0.146999 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4971959 1.6449009 1.5436239 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 243.1104982504 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.39D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001538 0.000303 0.000645 Ang= -0.19 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320850. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.206469384 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000494585 -0.000445715 -0.000125998 2 8 -0.000154008 0.000093941 -0.000025879 3 7 -0.020192013 0.049603339 -0.075116944 4 1 -0.000199315 -0.000229944 0.000270522 5 6 -0.000089795 0.000112694 -0.000030753 6 1 -0.000005646 0.000006106 0.000001027 7 1 0.000024742 0.000029846 0.000004515 8 1 0.000008486 -0.000025940 -0.000002386 9 6 -0.000104497 -0.000233720 -0.000227649 10 1 -0.000026892 0.000036006 0.000006083 11 1 0.000013865 0.000027262 -0.000006227 12 1 0.000022005 0.000046130 0.000020740 13 8 -0.000447289 0.000291829 0.000110647 14 1 0.020684890 -0.049324002 0.075119533 15 1 -0.000029120 0.000012167 0.000002768 ------------------------------------------------------------------- Cartesian Forces: Max 0.075119533 RMS 0.019445385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090268919 RMS 0.011317976 Search for a local minimum. Step number 37 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 DE= -5.14D-06 DEPred=-3.87D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 5.49D-02 DXNew= 1.6924D+00 1.6481D-01 Trust test= 1.33D+00 RLast= 5.49D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00083 0.00148 0.00267 0.00485 0.00899 Eigenvalues --- 0.01061 0.01676 0.03526 0.05629 0.05765 Eigenvalues --- 0.06472 0.07465 0.08236 0.11032 0.12144 Eigenvalues --- 0.14923 0.15364 0.16277 0.17267 0.17666 Eigenvalues --- 0.18327 0.20597 0.21369 0.23042 0.26505 Eigenvalues --- 0.33003 0.33806 0.35617 0.35965 0.36172 Eigenvalues --- 0.36325 0.37023 0.38331 0.43753 0.49243 Eigenvalues --- 0.54888 0.91926 1.652641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-2.65289984D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.47136 -0.00305 -0.38260 -0.25551 0.16979 Iteration 1 RMS(Cart)= 0.00925200 RMS(Int)= 0.00003611 Iteration 2 RMS(Cart)= 0.00005356 RMS(Int)= 0.00001319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001319 Iteration 1 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58521 -0.00005 0.00044 0.00001 0.00045 2.58566 R2 6.58458 -0.00044 0.01537 0.00664 0.02201 6.60658 R3 2.82313 -0.00011 0.00023 0.00005 0.00027 2.82340 R4 2.27318 -0.00187 0.00021 -0.00005 0.00015 2.27332 R5 1.83134 0.00000 0.00002 0.00000 0.00002 1.83136 R6 1.90626 -0.00002 0.00008 -0.00003 0.00005 1.90631 R7 2.81002 -0.00025 -0.00001 -0.00014 -0.00015 2.80987 R8 2.23574 -0.09027 0.00000 0.00000 0.00000 2.23574 R9 2.03961 0.00000 -0.00002 0.00004 0.00002 2.03963 R10 2.03968 -0.00003 0.00006 -0.00003 0.00004 2.03972 R11 2.05323 0.00002 0.00014 0.00004 0.00018 2.05341 R12 2.04654 -0.00002 0.00007 -0.00001 0.00006 2.04659 R13 2.05475 0.00003 -0.00008 0.00003 -0.00005 2.05470 R14 2.03816 0.00003 -0.00010 0.00002 -0.00008 2.03808 R15 6.27669 0.00068 0.02281 0.01519 0.03801 6.31470 A1 1.58305 0.00091 -0.00115 -0.00223 -0.00338 1.57967 A2 1.94001 0.00051 -0.00045 -0.00015 -0.00061 1.93940 A3 2.11233 0.00034 0.00007 -0.00005 0.00002 2.11234 A4 1.25484 0.00230 -0.00418 -0.00210 -0.00627 1.24857 A5 1.81332 -0.00363 0.00464 0.00436 0.00897 1.82229 A6 2.22992 -0.00089 0.00037 0.00022 0.00061 2.23052 A7 1.94023 -0.00001 -0.00016 -0.00005 -0.00021 1.94002 A8 2.77844 -0.00018 0.00370 0.00107 0.00477 2.78321 A9 1.54356 0.00013 -0.00337 -0.00095 -0.00431 1.53925 A10 1.95711 0.00005 0.00009 0.00006 0.00016 1.95727 A11 1.92362 0.00000 -0.00033 -0.00008 -0.00041 1.92321 A12 1.91180 -0.00004 0.00015 -0.00014 0.00001 1.91180 A13 1.87080 0.00003 0.00073 0.00048 0.00121 1.87201 A14 1.93817 0.00001 -0.00018 -0.00008 -0.00027 1.93791 A15 1.90890 0.00000 -0.00049 -0.00022 -0.00071 1.90819 A16 1.90928 0.00000 0.00015 0.00006 0.00022 1.90950 A17 1.88846 0.00002 -0.00043 0.00000 -0.00043 1.88803 A18 1.99597 0.00000 -0.00001 0.00003 0.00002 1.99599 A19 1.88684 0.00005 0.00037 0.00008 0.00046 1.88730 A20 1.89277 0.00000 -0.00008 0.00000 -0.00008 1.89269 A21 1.88699 -0.00004 -0.00024 -0.00003 -0.00027 1.88672 A22 1.91003 -0.00004 0.00037 -0.00008 0.00029 1.91032 A23 1.30309 -0.01155 -0.00367 -0.00398 -0.00771 1.29538 D1 1.89504 -0.00213 0.00513 0.00348 0.00859 1.90363 D2 3.13116 0.00066 0.00019 0.00032 0.00053 3.13169 D3 0.03248 0.00152 0.00035 -0.00026 0.00011 0.03259 D4 2.95374 -0.00011 -0.00500 0.00323 -0.00177 2.95197 D5 -0.04195 -0.00008 -0.01277 0.00037 -0.01239 -0.05434 D6 0.99780 -0.00005 -0.00543 0.00236 -0.00309 0.99470 D7 -1.99790 -0.00003 -0.01320 -0.00050 -0.01370 -2.01160 D8 -1.19525 -0.00009 -0.00450 0.00325 -0.00125 -1.19650 D9 2.09224 -0.00007 -0.01227 0.00039 -0.01186 2.08038 D10 0.63873 -0.00031 0.00438 0.00222 0.00660 0.64533 D11 2.77616 -0.00032 0.00404 0.00197 0.00601 2.78217 D12 -1.43717 -0.00032 0.00472 0.00225 0.00697 -1.43021 D13 2.09661 0.00152 0.00146 -0.00115 0.00031 2.09692 D14 -2.04914 0.00151 0.00111 -0.00140 -0.00028 -2.04942 D15 0.02071 0.00151 0.00179 -0.00112 0.00068 0.02138 D16 -2.54938 -0.00119 0.00420 0.00284 0.00704 -2.54235 D17 -0.41195 -0.00120 0.00386 0.00259 0.00644 -0.40551 D18 1.65790 -0.00121 0.00454 0.00287 0.00740 1.66530 D19 1.69266 -0.00066 0.00649 0.00020 0.00669 1.69935 D20 -0.04242 0.00046 0.00486 0.00010 0.00496 -0.03746 D21 -1.39830 0.00030 0.00670 -0.00047 0.00623 -1.39207 D22 2.04161 -0.00004 0.00399 -0.00052 0.00349 2.04509 D23 -2.13031 -0.00002 0.00356 -0.00051 0.00308 -2.12723 D24 0.00191 -0.00004 0.00430 -0.00053 0.00380 0.00570 D25 -1.04421 0.00000 0.00060 -0.00177 -0.00120 -1.04540 D26 1.06706 0.00002 0.00017 -0.00175 -0.00160 1.06546 D27 -3.08391 0.00000 0.00092 -0.00177 -0.00088 -3.08479 Item Value Threshold Converged? Maximum Force 0.000718 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.033445 0.001800 NO RMS Displacement 0.009279 0.001200 NO Predicted change in Energy=-3.752031D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.448040 0.775676 -0.216186 2 8 0 -0.778413 1.496467 0.734723 3 7 0 1.346691 -1.273991 -0.675241 4 1 0 1.906765 -2.050436 -0.993165 5 6 0 -1.779090 -0.593981 0.280515 6 1 0 -2.036830 -0.558200 1.328007 7 1 0 -2.588677 -1.003999 -0.303864 8 1 0 -0.892062 -1.207700 0.149105 9 6 0 2.073328 -0.422408 0.303402 10 1 0 2.337004 -1.036716 1.155465 11 1 0 2.980399 0.033785 -0.085614 12 1 0 1.400024 0.349055 0.642049 13 8 0 -1.663436 1.236726 -1.306242 14 1 0 1.075967 -0.647292 -1.641514 15 1 0 -0.555625 2.381926 0.409908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368272 0.000000 3 N 3.496054 3.765568 0.000000 4 H 4.454809 4.772452 1.008774 0.000000 5 C 1.494077 2.361701 3.338622 4.162818 0.000000 6 H 2.123777 2.481381 3.996695 4.813164 1.079328 7 H 2.115651 3.256999 3.962062 4.666815 1.079371 8 H 2.091969 2.769185 2.386620 3.138219 1.086619 9 C 3.755718 3.464181 1.486921 2.087894 3.856306 10 H 4.415060 4.037309 2.094875 2.414403 4.231287 11 H 4.492051 4.115951 2.174152 2.514023 4.814652 12 H 3.005003 2.463885 2.091022 2.947587 3.335685 13 O 1.202990 2.239703 3.970231 4.863106 2.425420 14 H 3.229088 3.698773 1.183101 1.754821 3.442149 15 H 1.941246 0.969112 4.261700 5.260971 3.220191 6 7 8 9 10 6 H 0.000000 7 H 1.779402 0.000000 8 H 1.766962 1.767817 0.000000 9 C 4.238119 4.737226 3.071487 0.000000 10 H 4.403314 5.137416 3.386571 1.083010 0.000000 11 H 5.246079 5.669147 4.073368 1.087300 1.760739 12 H 3.620167 4.316855 2.814274 1.078507 1.749826 13 O 3.209431 2.623296 2.947588 4.393984 5.218436 14 H 4.302963 3.917417 2.719101 2.197271 3.092726 15 H 3.417779 4.013384 3.614779 3.845391 4.539854 11 12 13 14 15 11 H 0.000000 12 H 1.768183 0.000000 13 O 4.949970 3.737457 0.000000 14 H 2.551774 2.512445 3.341595 0.000000 15 H 4.273497 2.830374 2.341773 4.005819 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.334754 -0.001577 0.057502 2 8 0 -1.037313 -1.222569 -0.483678 3 7 0 2.070779 0.727259 0.363339 4 1 0 2.912157 1.260630 0.522158 5 6 0 -1.000370 1.103481 -0.890812 6 1 0 -1.219454 0.803751 -1.904278 7 1 0 -1.553244 1.990374 -0.621007 8 1 0 0.064300 1.298839 -0.795668 9 6 0 2.360894 -0.636711 -0.152756 10 1 0 2.894931 -0.536910 -1.089641 11 1 0 2.954831 -1.253027 0.517776 12 1 0 1.421246 -1.126666 -0.353211 13 8 0 -1.762812 0.092482 1.177817 14 1 0 1.521920 0.660988 1.409326 15 1 0 -1.245756 -1.939255 0.134457 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5032249 1.6397023 1.5369394 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 242.9742586824 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.39D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001537 0.000573 0.000613 Ang= -0.20 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320820. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.206474483 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000527024 -0.000378892 -0.000107933 2 8 -0.000222652 0.000072617 -0.000188647 3 7 -0.020707631 0.048887992 -0.075646685 4 1 -0.000173287 -0.000276923 0.000395735 5 6 -0.000093457 0.000108078 -0.000141153 6 1 -0.000007709 0.000021294 0.000032231 7 1 0.000038192 0.000050123 0.000012504 8 1 0.000005297 0.000012725 0.000016187 9 6 -0.000033502 -0.000332715 -0.000119396 10 1 -0.000015250 0.000060301 0.000006730 11 1 0.000005343 0.000054458 -0.000019144 12 1 -0.000008667 0.000051952 -0.000010542 13 8 -0.000424934 0.000174182 0.000313970 14 1 0.021131635 -0.048522856 0.075437103 15 1 -0.000020402 0.000017663 0.000019040 ------------------------------------------------------------------- Cartesian Forces: Max 0.075646685 RMS 0.019456112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090246723 RMS 0.011314632 Search for a local minimum. Step number 38 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 DE= -5.10D-06 DEPred=-3.75D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 5.62D-02 DXNew= 1.6924D+00 1.6860D-01 Trust test= 1.36D+00 RLast= 5.62D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00060 0.00151 0.00247 0.00469 0.00982 Eigenvalues --- 0.01063 0.01731 0.03487 0.04589 0.05720 Eigenvalues --- 0.06492 0.07508 0.08234 0.11043 0.12249 Eigenvalues --- 0.14770 0.15336 0.15552 0.17270 0.17667 Eigenvalues --- 0.18137 0.20136 0.21276 0.23443 0.25734 Eigenvalues --- 0.33276 0.33673 0.35605 0.35965 0.36180 Eigenvalues --- 0.36304 0.37038 0.38588 0.43683 0.49126 Eigenvalues --- 0.54878 0.91511 1.698991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-2.66040043D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.71910 -0.02275 -0.90740 0.04418 0.16687 Iteration 1 RMS(Cart)= 0.01242133 RMS(Int)= 0.00005863 Iteration 2 RMS(Cart)= 0.00008645 RMS(Int)= 0.00001419 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001419 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58566 -0.00019 0.00046 0.00007 0.00053 2.58619 R2 6.60658 -0.00038 0.02298 0.01101 0.03400 6.64058 R3 2.82340 -0.00019 0.00017 -0.00002 0.00015 2.82355 R4 2.27332 -0.00207 0.00014 -0.00004 0.00010 2.27342 R5 1.83136 0.00001 0.00002 -0.00001 0.00001 1.83137 R6 1.90631 -0.00001 -0.00002 0.00000 -0.00002 1.90629 R7 2.80987 -0.00021 -0.00051 -0.00016 -0.00067 2.80921 R8 2.23574 -0.09025 0.00000 0.00000 0.00000 2.23574 R9 2.03963 0.00003 0.00000 0.00006 0.00006 2.03970 R10 2.03972 -0.00005 0.00003 -0.00005 -0.00001 2.03970 R11 2.05341 0.00000 0.00021 0.00008 0.00029 2.05370 R12 2.04659 -0.00003 0.00009 -0.00001 0.00009 2.04668 R13 2.05470 0.00003 -0.00002 0.00004 0.00002 2.05472 R14 2.03808 0.00004 -0.00006 -0.00001 -0.00007 2.03802 R15 6.31470 0.00063 0.03917 0.02486 0.06403 6.37873 A1 1.57967 0.00104 -0.00264 -0.00362 -0.00625 1.57342 A2 1.93940 0.00057 -0.00071 -0.00019 -0.00096 1.93845 A3 2.11234 0.00030 0.00004 0.00004 0.00008 2.11242 A4 1.24857 0.00212 -0.00681 -0.00311 -0.00990 1.23867 A5 1.82229 -0.00355 0.00905 0.00651 0.01554 1.83782 A6 2.23052 -0.00091 0.00070 0.00019 0.00093 2.23146 A7 1.94002 0.00002 -0.00027 -0.00007 -0.00034 1.93968 A8 2.78321 -0.00011 0.00403 0.00145 0.00548 2.78868 A9 1.53925 0.00010 -0.00420 -0.00130 -0.00549 1.53376 A10 1.95727 0.00000 0.00067 0.00002 0.00069 1.95796 A11 1.92321 -0.00002 -0.00052 -0.00024 -0.00076 1.92245 A12 1.91180 -0.00004 -0.00007 -0.00008 -0.00016 1.91165 A13 1.87201 0.00000 0.00140 0.00073 0.00214 1.87415 A14 1.93791 0.00003 -0.00029 -0.00011 -0.00041 1.93750 A15 1.90819 0.00001 -0.00073 -0.00041 -0.00114 1.90704 A16 1.90950 0.00003 0.00028 0.00014 0.00042 1.90991 A17 1.88803 0.00008 -0.00045 -0.00011 -0.00057 1.88746 A18 1.99599 0.00000 0.00016 0.00005 0.00020 1.99619 A19 1.88730 -0.00002 0.00062 0.00017 0.00079 1.88809 A20 1.89269 0.00000 -0.00017 -0.00003 -0.00020 1.89249 A21 1.88672 -0.00002 -0.00049 -0.00005 -0.00055 1.88617 A22 1.91032 -0.00004 0.00029 -0.00003 0.00026 1.91058 A23 1.29538 -0.01154 -0.00769 -0.00587 -0.01357 1.28181 D1 1.90363 -0.00203 0.00883 0.00489 0.01371 1.91733 D2 3.13169 0.00061 0.00049 0.00009 0.00059 3.13227 D3 0.03259 0.00146 -0.00021 -0.00053 -0.00074 0.03185 D4 2.95197 -0.00012 -0.00469 0.00351 -0.00116 2.95081 D5 -0.05434 -0.00005 -0.01472 0.00050 -0.01419 -0.06853 D6 0.99470 -0.00009 -0.00571 0.00203 -0.00373 0.99097 D7 -2.01160 -0.00002 -0.01575 -0.00098 -0.01676 -2.02837 D8 -1.19650 -0.00011 -0.00392 0.00355 -0.00035 -1.19685 D9 2.08038 -0.00003 -0.01395 0.00054 -0.01338 2.06700 D10 0.64533 -0.00032 0.00825 0.00388 0.01213 0.65746 D11 2.78217 -0.00033 0.00749 0.00353 0.01102 2.79319 D12 -1.43021 -0.00032 0.00859 0.00407 0.01266 -1.41755 D13 2.09692 0.00155 0.00259 -0.00149 0.00110 2.09802 D14 -2.04942 0.00154 0.00184 -0.00184 -0.00001 -2.04943 D15 0.02138 0.00155 0.00293 -0.00130 0.00163 0.02302 D16 -2.54235 -0.00121 0.00898 0.00455 0.01353 -2.52881 D17 -0.40551 -0.00121 0.00823 0.00420 0.01243 -0.39308 D18 1.66530 -0.00120 0.00932 0.00474 0.01407 1.67937 D19 1.69935 -0.00082 0.00835 -0.00010 0.00825 1.70760 D20 -0.03746 0.00013 0.00566 0.00005 0.00570 -0.03175 D21 -1.39207 0.00014 0.00756 -0.00083 0.00674 -1.38533 D22 2.04509 -0.00004 0.00374 -0.00120 0.00255 2.04765 D23 -2.12723 0.00001 0.00329 -0.00129 0.00202 -2.12521 D24 0.00570 -0.00005 0.00423 -0.00117 0.00308 0.00878 D25 -1.04540 0.00000 -0.00047 -0.00253 -0.00301 -1.04841 D26 1.06546 0.00005 -0.00091 -0.00262 -0.00354 1.06191 D27 -3.08479 -0.00001 0.00003 -0.00250 -0.00249 -3.08728 Item Value Threshold Converged? Maximum Force 0.000961 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.043065 0.001800 NO RMS Displacement 0.012462 0.001200 NO Predicted change in Energy=-5.373757D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453704 0.782660 -0.213125 2 8 0 -0.778210 1.495258 0.740212 3 7 0 1.350576 -1.285731 -0.667298 4 1 0 1.913631 -2.061597 -0.981312 5 6 0 -1.778420 -0.592152 0.273658 6 1 0 -2.040014 -0.563785 1.320456 7 1 0 -2.584207 -1.002623 -0.315620 8 1 0 -0.888125 -1.201545 0.142925 9 6 0 2.076143 -0.420876 0.299895 10 1 0 2.344917 -1.025531 1.157312 11 1 0 2.980283 0.034961 -0.096317 12 1 0 1.400861 0.351052 0.633396 13 8 0 -1.678911 1.254543 -1.296602 14 1 0 1.072934 -0.670080 -1.638697 15 1 0 -0.559750 2.384361 0.422465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368553 0.000000 3 N 3.514043 3.774482 0.000000 4 H 4.474243 4.781304 1.008763 0.000000 5 C 1.494157 2.361223 3.340219 4.167188 0.000000 6 H 2.123333 2.483644 3.996057 4.813822 1.079362 7 H 2.115603 3.258192 3.960600 4.668525 1.079365 8 H 2.093733 2.764340 2.382296 3.139018 1.086772 9 C 3.764506 3.465946 1.486568 2.088029 3.858455 10 H 4.424610 4.035130 2.094187 2.415192 4.239171 11 H 4.498103 4.118072 2.173980 2.513268 4.814084 12 H 3.008559 2.463528 2.091266 2.948065 3.335697 13 O 1.203044 2.240048 4.003350 4.899240 2.426088 14 H 3.244473 3.711419 1.183101 1.753637 3.434151 15 H 1.941281 0.969119 4.278610 5.277759 3.219772 6 7 8 9 10 6 H 0.000000 7 H 1.779176 0.000000 8 H 1.766399 1.768199 0.000000 9 C 4.243196 4.736682 3.069360 0.000000 10 H 4.412193 5.144543 3.393011 1.083057 0.000000 11 H 5.250631 5.664647 4.068263 1.087309 1.760659 12 H 3.626100 4.314376 2.809017 1.078472 1.749488 13 O 3.207133 2.622344 2.954648 4.410925 5.235611 14 H 4.296316 3.903307 2.702292 2.196968 3.092241 15 H 3.418937 4.014331 3.611744 3.851273 4.539213 11 12 13 14 15 11 H 0.000000 12 H 1.768324 0.000000 13 O 4.963481 3.745155 0.000000 14 H 2.552253 2.512500 3.375479 0.000000 15 H 4.280262 2.832460 2.341836 4.030342 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340456 -0.000657 0.055854 2 8 0 -1.036870 -1.217837 -0.491179 3 7 0 2.083911 0.727438 0.359315 4 1 0 2.929135 1.254869 0.517475 5 6 0 -0.993789 1.110611 -0.880848 6 1 0 -1.212455 0.821698 -1.897577 7 1 0 -1.540953 1.999118 -0.604813 8 1 0 0.072287 1.297407 -0.782541 9 6 0 2.363442 -0.642874 -0.144662 10 1 0 2.899364 -0.554799 -1.081701 11 1 0 2.952000 -1.258256 0.531463 12 1 0 1.420522 -1.127362 -0.342843 13 8 0 -1.783255 0.084987 1.171160 14 1 0 1.532135 0.674550 1.404529 15 1 0 -1.253599 -1.938969 0.118894 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5167022 1.6308340 1.5260854 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 242.7663175734 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.39D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001853 0.001193 0.000882 Ang= -0.27 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320765. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.206482643 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000516834 -0.000291198 -0.000024547 2 8 -0.000254566 0.000071977 -0.000403886 3 7 -0.021442142 0.047992920 -0.076402478 4 1 -0.000099375 -0.000353229 0.000581497 5 6 -0.000091232 0.000038389 -0.000279966 6 1 -0.000017051 0.000034958 0.000086970 7 1 0.000038776 0.000057021 0.000025253 8 1 -0.000021692 0.000089372 0.000020406 9 6 0.000165037 -0.000404879 0.000130869 10 1 0.000012651 0.000091681 0.000006358 11 1 -0.000027086 0.000079050 -0.000043002 12 1 -0.000068934 0.000047891 -0.000071931 13 8 -0.000368201 0.000039893 0.000507249 14 1 0.021668317 -0.047532515 0.075814064 15 1 -0.000011335 0.000038670 0.000053143 ------------------------------------------------------------------- Cartesian Forces: Max 0.076402478 RMS 0.019481535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090220142 RMS 0.011310401 Search for a local minimum. Step number 39 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 DE= -8.16D-06 DEPred=-5.37D-06 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 8.90D-02 DXNew= 1.6924D+00 2.6695D-01 Trust test= 1.52D+00 RLast= 8.90D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00038 0.00142 0.00249 0.00441 0.00997 Eigenvalues --- 0.01075 0.01835 0.03494 0.03807 0.05723 Eigenvalues --- 0.06477 0.07553 0.08232 0.11063 0.12560 Eigenvalues --- 0.14289 0.15178 0.15389 0.17264 0.17691 Eigenvalues --- 0.18075 0.19816 0.21265 0.23860 0.25992 Eigenvalues --- 0.33450 0.33898 0.35612 0.35971 0.36182 Eigenvalues --- 0.36308 0.37064 0.40324 0.43457 0.49037 Eigenvalues --- 0.54891 0.91137 1.707951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-2.67306450D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.11048 -0.56022 -0.68485 -0.06443 0.19902 Iteration 1 RMS(Cart)= 0.02080675 RMS(Int)= 0.00017910 Iteration 2 RMS(Cart)= 0.00022567 RMS(Int)= 0.00006633 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006633 Iteration 1 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58619 -0.00032 0.00071 0.00006 0.00077 2.58696 R2 6.64058 -0.00030 0.04425 0.01974 0.06400 6.70458 R3 2.82355 -0.00023 0.00023 -0.00014 0.00008 2.82363 R4 2.27342 -0.00226 0.00012 -0.00008 0.00005 2.27348 R5 1.83137 0.00002 0.00002 -0.00001 0.00000 1.83137 R6 1.90629 0.00004 -0.00005 -0.00005 -0.00009 1.90619 R7 2.80921 -0.00005 -0.00095 -0.00043 -0.00138 2.80783 R8 2.23574 -0.09022 0.00000 0.00000 0.00000 2.23574 R9 2.03970 0.00009 0.00008 0.00009 0.00017 2.03987 R10 2.03970 -0.00006 -0.00002 -0.00007 -0.00009 2.03961 R11 2.05370 -0.00007 0.00039 0.00013 0.00052 2.05422 R12 2.04668 -0.00004 0.00011 0.00003 0.00014 2.04682 R13 2.05472 0.00003 0.00003 0.00008 0.00011 2.05482 R14 2.03802 0.00006 -0.00007 0.00001 -0.00006 2.03796 R15 6.37873 0.00056 0.08322 0.04473 0.12794 6.50667 A1 1.57342 0.00116 -0.00801 -0.00581 -0.01376 1.55966 A2 1.93845 0.00068 -0.00128 -0.00031 -0.00183 1.93662 A3 2.11242 0.00023 0.00006 -0.00001 0.00011 2.11253 A4 1.23867 0.00192 -0.01308 -0.00565 -0.01871 1.21996 A5 1.83782 -0.00346 0.02040 0.01112 0.03148 1.86930 A6 2.23146 -0.00094 0.00130 0.00036 0.00184 2.23329 A7 1.93968 0.00009 -0.00048 -0.00012 -0.00060 1.93908 A8 2.78868 0.00002 0.00704 0.00156 0.00858 2.79726 A9 1.53376 0.00008 -0.00715 -0.00172 -0.00892 1.52484 A10 1.95796 -0.00011 0.00098 0.00032 0.00123 1.95919 A11 1.92245 -0.00004 -0.00096 -0.00044 -0.00140 1.92105 A12 1.91165 -0.00002 -0.00024 -0.00015 -0.00039 1.91126 A13 1.87415 -0.00006 0.00285 0.00116 0.00400 1.87815 A14 1.93750 0.00003 -0.00055 -0.00017 -0.00072 1.93678 A15 1.90704 0.00003 -0.00149 -0.00064 -0.00213 1.90491 A16 1.90991 0.00006 0.00051 0.00029 0.00079 1.91071 A17 1.88746 0.00017 -0.00073 -0.00012 -0.00084 1.88662 A18 1.99619 -0.00002 0.00029 0.00010 0.00039 1.99658 A19 1.88809 -0.00015 0.00105 0.00030 0.00136 1.88945 A20 1.89249 0.00000 -0.00026 -0.00008 -0.00034 1.89215 A21 1.88617 0.00001 -0.00075 -0.00015 -0.00090 1.88527 A22 1.91058 -0.00001 0.00031 -0.00007 0.00024 1.91081 A23 1.28181 -0.01149 -0.01788 -0.00986 -0.02766 1.25414 D1 1.91733 -0.00190 0.01816 0.00857 0.02673 1.94406 D2 3.13227 0.00056 0.00093 0.00013 0.00107 3.13335 D3 0.03185 0.00141 -0.00092 -0.00091 -0.00184 0.03001 D4 2.95081 -0.00013 -0.00152 0.00378 0.00243 2.95324 D5 -0.06853 0.00001 -0.01861 0.00058 -0.01793 -0.08646 D6 0.99097 -0.00016 -0.00479 0.00117 -0.00376 0.98721 D7 -2.02837 -0.00002 -0.02188 -0.00203 -0.02412 -2.05249 D8 -1.19685 -0.00013 -0.00043 0.00385 0.00349 -1.19336 D9 2.06700 0.00002 -0.01752 0.00065 -0.01687 2.05012 D10 0.65746 -0.00034 0.01557 0.00705 0.02263 0.68009 D11 2.79319 -0.00034 0.01411 0.00646 0.02056 2.81376 D12 -1.41755 -0.00032 0.01622 0.00738 0.02361 -1.39393 D13 2.09802 0.00156 0.00130 -0.00191 -0.00063 2.09739 D14 -2.04943 0.00156 -0.00017 -0.00251 -0.00270 -2.05213 D15 0.02302 0.00157 0.00195 -0.00158 0.00035 0.02337 D16 -2.52881 -0.00122 0.01754 0.00818 0.02574 -2.50308 D17 -0.39308 -0.00122 0.01607 0.00758 0.02367 -0.36941 D18 1.67937 -0.00121 0.01819 0.00851 0.02672 1.70609 D19 1.70760 -0.00101 0.01102 0.00033 0.01140 1.71900 D20 -0.03175 -0.00025 0.00745 0.00016 0.00753 -0.02422 D21 -1.38533 -0.00005 0.00891 -0.00088 0.00805 -1.37728 D22 2.04765 -0.00005 0.00317 -0.00212 0.00095 2.04860 D23 -2.12521 0.00006 0.00249 -0.00223 0.00016 -2.12505 D24 0.00878 -0.00007 0.00388 -0.00204 0.00174 0.01052 D25 -1.04841 0.00000 -0.00408 -0.00349 -0.00747 -1.05589 D26 1.06191 0.00011 -0.00475 -0.00361 -0.00826 1.05365 D27 -3.08728 -0.00003 -0.00337 -0.00341 -0.00668 -3.09396 Item Value Threshold Converged? Maximum Force 0.001232 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.068175 0.001800 NO RMS Displacement 0.020898 0.001200 NO Predicted change in Energy=-8.430763D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466119 0.795274 -0.208356 2 8 0 -0.776357 1.494224 0.745454 3 7 0 1.358302 -1.304885 -0.655179 4 1 0 1.926407 -2.079342 -0.963358 5 6 0 -1.775603 -0.588639 0.262430 6 1 0 -2.039970 -0.573444 1.308900 7 1 0 -2.576334 -1.001017 -0.332295 8 1 0 -0.879304 -1.189259 0.129865 9 6 0 2.080591 -0.420462 0.295510 10 1 0 2.353964 -1.009997 1.162047 11 1 0 2.981978 0.033245 -0.109477 12 1 0 1.402539 0.353301 0.618879 13 8 0 -1.714987 1.285931 -1.278263 14 1 0 1.070995 -0.705841 -1.634122 15 1 0 -0.568097 2.389825 0.439312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368961 0.000000 3 N 3.547910 3.788608 0.000000 4 H 4.510286 4.795347 1.008713 0.000000 5 C 1.494201 2.360111 3.343108 4.174880 0.000000 6 H 2.122442 2.487859 3.992601 4.812799 1.079454 7 H 2.115326 3.260014 3.959538 4.672868 1.079316 8 H 2.096930 2.755110 2.374140 3.139968 1.087046 9 C 3.782994 3.468519 1.485838 2.088159 3.860001 10 H 4.441851 4.030333 2.092991 2.417364 4.247373 11 H 4.513982 4.121948 2.173639 2.511248 4.812445 12 H 3.018087 2.462786 2.091592 2.948841 3.333900 13 O 1.203071 2.240500 4.067636 4.968297 2.427225 14 H 3.274615 3.730332 1.183101 1.751616 3.422538 15 H 1.941265 0.969121 4.308108 5.306928 3.218790 6 7 8 9 10 6 H 0.000000 7 H 1.778771 0.000000 8 H 1.765360 1.768880 0.000000 9 C 4.246102 4.734779 3.062591 0.000000 10 H 4.418009 5.151793 3.398758 1.083130 0.000000 11 H 5.253554 5.658107 4.057253 1.087366 1.760548 12 H 3.631233 4.309331 2.797397 1.078439 1.748950 13 O 3.202546 2.620478 2.967786 4.449152 5.270936 14 H 4.284508 3.883927 2.673763 2.196407 3.091452 15 H 3.421046 4.015745 3.605891 3.864445 4.540878 11 12 13 14 15 11 H 0.000000 12 H 1.768493 0.000000 13 O 4.999676 3.766684 0.000000 14 H 2.553947 2.511516 3.443180 0.000000 15 H 4.296239 2.839556 2.341794 4.070491 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.351849 0.001218 0.051901 2 8 0 -1.033586 -1.210476 -0.499970 3 7 0 2.107737 0.726985 0.355534 4 1 0 2.959039 1.244390 0.513897 5 6 0 -0.979542 1.120580 -0.865188 6 1 0 -1.192877 0.848230 -1.887702 7 1 0 -1.517982 2.012290 -0.582598 8 1 0 0.088387 1.292620 -0.757492 9 6 0 2.369786 -0.652214 -0.131146 10 1 0 2.906461 -0.581621 -1.069318 11 1 0 2.951494 -1.266560 0.551905 12 1 0 1.421547 -1.128215 -0.324274 13 8 0 -1.826962 0.074981 1.154719 14 1 0 1.551267 0.694129 1.399080 15 1 0 -1.267479 -1.937702 0.096379 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5493042 1.6132404 1.5052332 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 242.3842039040 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.39D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002586 0.002664 0.001500 Ang= -0.46 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320721. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.206496134 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000465746 -0.000154406 0.000199008 2 8 -0.000255098 0.000130911 -0.000717255 3 7 -0.022568834 0.046612512 -0.077619609 4 1 0.000030869 -0.000507011 0.000894314 5 6 -0.000086804 -0.000134110 -0.000550017 6 1 -0.000034905 0.000056219 0.000170973 7 1 0.000012523 0.000045929 0.000046954 8 1 -0.000082257 0.000224629 0.000045727 9 6 0.000543748 -0.000412214 0.000582715 10 1 0.000064349 0.000135880 0.000000279 11 1 -0.000093813 0.000104160 -0.000083630 12 1 -0.000175315 0.000018193 -0.000174524 13 8 -0.000263715 -0.000176023 0.000728193 14 1 0.022432840 -0.046029065 0.076359287 15 1 0.000010665 0.000084396 0.000117584 ------------------------------------------------------------------- Cartesian Forces: Max 0.077619609 RMS 0.019529726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090184620 RMS 0.011304908 Search for a local minimum. Step number 40 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 39 40 DE= -1.35D-05 DEPred=-8.43D-06 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 1.6924D+00 5.0869D-01 Trust test= 1.60D+00 RLast= 1.70D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00023 0.00151 0.00246 0.00422 0.00993 Eigenvalues --- 0.01095 0.01928 0.03437 0.03546 0.05730 Eigenvalues --- 0.06465 0.07584 0.08231 0.11055 0.12911 Eigenvalues --- 0.14114 0.15147 0.15433 0.17260 0.17708 Eigenvalues --- 0.18036 0.19661 0.21245 0.23984 0.26828 Eigenvalues --- 0.33374 0.34367 0.35630 0.35976 0.36182 Eigenvalues --- 0.36318 0.37088 0.43196 0.43786 0.49023 Eigenvalues --- 0.54935 0.91268 1.803751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-2.69967399D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.16941 1.33026 -1.76988 0.00850 0.26172 Iteration 1 RMS(Cart)= 0.02440159 RMS(Int)= 0.00026442 Iteration 2 RMS(Cart)= 0.00028349 RMS(Int)= 0.00013158 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013158 Iteration 1 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58696 -0.00043 0.00069 0.00004 0.00073 2.58769 R2 6.70458 -0.00018 0.05021 0.02546 0.07568 6.78026 R3 2.82363 -0.00023 0.00009 -0.00018 -0.00009 2.82354 R4 2.27348 -0.00247 0.00007 -0.00016 -0.00005 2.27342 R5 1.83137 0.00004 0.00001 -0.00002 -0.00001 1.83136 R6 1.90619 0.00013 -0.00009 -0.00010 -0.00019 1.90600 R7 2.80783 0.00028 -0.00122 -0.00060 -0.00183 2.80600 R8 2.23574 -0.09018 0.00000 0.00000 0.00000 2.23574 R9 2.03987 0.00018 0.00011 0.00017 0.00028 2.04015 R10 2.03961 -0.00005 -0.00006 -0.00011 -0.00016 2.03945 R11 2.05422 -0.00020 0.00043 0.00008 0.00051 2.05473 R12 2.04682 -0.00006 0.00012 0.00003 0.00014 2.04696 R13 2.05482 0.00000 0.00008 0.00007 0.00015 2.05497 R14 2.03796 0.00007 -0.00005 0.00011 0.00006 2.03802 R15 6.50667 0.00046 0.09881 0.05850 0.15730 6.66397 A1 1.55966 0.00136 -0.01012 -0.00669 -0.01668 1.54298 A2 1.93662 0.00089 -0.00145 -0.00035 -0.00230 1.93432 A3 2.11253 0.00010 0.00011 -0.00020 0.00001 2.11254 A4 1.21996 0.00161 -0.01489 -0.00662 -0.02144 1.19851 A5 1.86930 -0.00331 0.02433 0.01321 0.03746 1.90676 A6 2.23329 -0.00102 0.00144 0.00061 0.00243 2.23572 A7 1.93908 0.00023 -0.00053 -0.00011 -0.00065 1.93843 A8 2.79726 0.00024 0.00678 -0.00049 0.00627 2.80353 A9 1.52484 0.00003 -0.00720 -0.00058 -0.00784 1.51700 A10 1.95919 -0.00027 0.00121 0.00089 0.00203 1.96122 A11 1.92105 -0.00007 -0.00115 -0.00059 -0.00175 1.91930 A12 1.91126 0.00003 -0.00031 -0.00017 -0.00049 1.91077 A13 1.87815 -0.00017 0.00326 0.00138 0.00464 1.88279 A14 1.93678 0.00002 -0.00059 -0.00026 -0.00085 1.93593 A15 1.90491 0.00007 -0.00168 -0.00084 -0.00252 1.90239 A16 1.91071 0.00010 0.00062 0.00054 0.00114 1.91185 A17 1.88662 0.00031 -0.00075 0.00002 -0.00073 1.88589 A18 1.99658 -0.00005 0.00037 0.00020 0.00057 1.99714 A19 1.88945 -0.00038 0.00119 0.00017 0.00136 1.89080 A20 1.89215 -0.00001 -0.00030 -0.00007 -0.00038 1.89178 A21 1.88527 0.00008 -0.00084 -0.00026 -0.00110 1.88417 A22 1.91081 0.00006 0.00025 -0.00008 0.00016 1.91097 A23 1.25414 -0.01137 -0.02138 -0.01134 -0.03251 1.22163 D1 1.94406 -0.00170 0.02097 0.01079 0.03175 1.97582 D2 3.13335 0.00047 0.00094 0.00089 0.00185 3.13519 D3 0.03001 0.00134 -0.00144 -0.00057 -0.00204 0.02797 D4 2.95324 -0.00014 -0.00058 -0.00634 -0.00657 2.94666 D5 -0.08646 0.00009 -0.01741 -0.00176 -0.01891 -0.10538 D6 0.98721 -0.00028 -0.00487 -0.00973 -0.01494 0.97227 D7 -2.05249 -0.00005 -0.02170 -0.00515 -0.02728 -2.07977 D8 -1.19336 -0.00014 0.00053 -0.00654 -0.00589 -1.19925 D9 2.05012 0.00009 -0.01630 -0.00196 -0.01823 2.03189 D10 0.68009 -0.00035 0.01812 0.00982 0.02794 0.70803 D11 2.81376 -0.00034 0.01642 0.00900 0.02543 2.83918 D12 -1.39393 -0.00029 0.01887 0.01035 0.02922 -1.36471 D13 2.09739 0.00156 0.00068 -0.00068 -0.00006 2.09733 D14 -2.05213 0.00157 -0.00102 -0.00150 -0.00258 -2.05470 D15 0.02337 0.00161 0.00142 -0.00015 0.00122 0.02459 D16 -2.50308 -0.00125 0.02066 0.01138 0.03209 -2.47098 D17 -0.36941 -0.00124 0.01896 0.01057 0.02958 -0.33983 D18 1.70609 -0.00120 0.02140 0.01192 0.03337 1.73946 D19 1.71900 -0.00133 0.01066 0.00109 0.01184 1.73084 D20 -0.02422 -0.00086 0.00705 0.00068 0.00758 -0.01664 D21 -1.37728 -0.00035 0.00793 -0.00062 0.00735 -1.36993 D22 2.04860 -0.00004 0.00146 -0.00287 -0.00154 2.04706 D23 -2.12505 0.00014 0.00077 -0.00282 -0.00218 -2.12722 D24 0.01052 -0.00010 0.00222 -0.00267 -0.00057 0.00995 D25 -1.05589 0.00001 -0.00554 -0.00115 -0.00656 -1.06245 D26 1.05365 0.00020 -0.00623 -0.00110 -0.00720 1.04645 D27 -3.09396 -0.00005 -0.00478 -0.00094 -0.00560 -3.09956 Item Value Threshold Converged? Maximum Force 0.001696 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.085346 0.001800 NO RMS Displacement 0.024493 0.001200 NO Predicted change in Energy=-8.836885D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.482429 0.809793 -0.202736 2 8 0 -0.775705 1.493424 0.750315 3 7 0 1.367626 -1.325223 -0.641305 4 1 0 1.938380 -2.100690 -0.941616 5 6 0 -1.773014 -0.584338 0.249426 6 1 0 -2.041282 -0.584386 1.295166 7 1 0 -2.566998 -0.999641 -0.352116 8 1 0 -0.869144 -1.173772 0.115835 9 6 0 2.087993 -0.420794 0.290315 10 1 0 2.364824 -0.993367 1.167162 11 1 0 2.987460 0.028196 -0.124299 12 1 0 1.408471 0.356601 0.601776 13 8 0 -1.760151 1.321814 -1.255360 14 1 0 1.072343 -0.745253 -1.629319 15 1 0 -0.580368 2.396551 0.458101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369349 0.000000 3 N 3.587959 3.804635 0.000000 4 H 4.551789 4.811085 1.008611 0.000000 5 C 1.494152 2.358519 3.347526 4.182386 0.000000 6 H 2.121264 2.493158 3.989914 4.810414 1.079602 7 H 2.114865 3.261818 3.958648 4.675281 1.079231 8 H 2.100508 2.743215 2.366292 3.139995 1.087317 9 C 3.808589 3.475140 1.484870 2.088562 3.864685 10 H 4.464231 4.027507 2.091671 2.419703 4.258080 11 H 4.538387 4.131980 2.173224 2.510125 4.814248 12 H 3.034785 2.466790 2.091759 2.949770 3.336370 13 O 1.203043 2.240829 4.143290 5.048871 2.428572 14 H 3.313633 3.753614 1.183101 1.749332 3.413448 15 H 1.941190 0.969115 4.342232 5.341205 3.217398 6 7 8 9 10 6 H 0.000000 7 H 1.778301 0.000000 8 H 1.764116 1.769748 0.000000 9 C 4.252928 4.734630 3.056481 0.000000 10 H 4.426897 5.160534 3.405346 1.083206 0.000000 11 H 5.261025 5.653349 4.046701 1.087445 1.760437 12 H 3.642395 4.307395 2.786702 1.078472 1.748338 13 O 3.196532 2.618398 2.983625 4.498222 5.314517 14 H 4.274710 3.865328 2.645479 2.195863 3.090691 15 H 3.423584 4.017122 3.598297 3.884036 4.546258 11 12 13 14 15 11 H 0.000000 12 H 1.768684 0.000000 13 O 5.049015 3.797466 0.000000 14 H 2.555579 2.510946 3.526419 0.000000 15 H 4.321770 2.852633 2.341558 4.118217 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.366030 0.003353 0.047516 2 8 0 -1.030013 -1.202157 -0.508322 3 7 0 2.135276 0.725927 0.351148 4 1 0 2.991698 1.235440 0.506819 5 6 0 -0.964286 1.131056 -0.846563 6 1 0 -1.172179 0.877993 -1.875290 7 1 0 -1.491996 2.026431 -0.555759 8 1 0 0.105639 1.285158 -0.729208 9 6 0 2.380415 -0.662034 -0.116089 10 1 0 2.915876 -0.610095 -1.056259 11 1 0 2.957099 -1.273551 0.573853 12 1 0 1.427090 -1.130806 -0.301897 13 8 0 -1.879197 0.064025 1.133928 14 1 0 1.576891 0.714703 1.394128 15 1 0 -1.283962 -1.935953 0.071537 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5923218 1.5910649 1.4796791 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 241.9081305467 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.39D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.002821 0.002995 0.001546 Ang= -0.50 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320694. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.206506705 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000455102 0.000033200 0.000561937 2 8 -0.000199233 0.000229132 -0.001015191 3 7 -0.023696824 0.044973990 -0.079081102 4 1 0.000238078 -0.000660747 0.001270903 5 6 -0.000082392 -0.000355538 -0.000868519 6 1 -0.000060705 0.000075133 0.000251412 7 1 -0.000032433 0.000003147 0.000072327 8 1 -0.000171714 0.000367600 0.000065374 9 6 0.000964299 -0.000320039 0.001092301 10 1 0.000117772 0.000172469 -0.000011905 11 1 -0.000170426 0.000115332 -0.000123906 12 1 -0.000293667 -0.000024367 -0.000290111 13 8 -0.000164452 -0.000432020 0.000841450 14 1 0.023050985 -0.044306476 0.077048188 15 1 0.000045610 0.000129183 0.000186842 ------------------------------------------------------------------- Cartesian Forces: Max 0.079081102 RMS 0.019594341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090182321 RMS 0.011304545 Search for a local minimum. Step number 41 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 40 41 DE= -1.06D-05 DEPred=-8.84D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 1.6924D+00 6.1680D-01 Trust test= 1.20D+00 RLast= 2.06D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 ITU= 0 Eigenvalues --- 0.00022 0.00145 0.00240 0.00413 0.00969 Eigenvalues --- 0.01087 0.01888 0.03482 0.03520 0.05744 Eigenvalues --- 0.06450 0.07558 0.08226 0.11035 0.12867 Eigenvalues --- 0.14204 0.15151 0.15493 0.17261 0.17706 Eigenvalues --- 0.18023 0.19581 0.21218 0.23981 0.27225 Eigenvalues --- 0.33282 0.34510 0.35636 0.35980 0.36178 Eigenvalues --- 0.36328 0.37099 0.42976 0.45558 0.49127 Eigenvalues --- 0.54978 0.91307 1.816821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-2.74949721D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.56643 -7.11499 5.14879 0.49902 -1.09925 Iteration 1 RMS(Cart)= 0.01152633 RMS(Int)= 0.00042130 Iteration 2 RMS(Cart)= 0.00015243 RMS(Int)= 0.00036457 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00036457 Iteration 1 RMS(Cart)= 0.00001429 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58769 -0.00048 -0.00082 0.00025 -0.00057 2.58712 R2 6.78026 -0.00007 -0.05228 0.02028 -0.03205 6.74821 R3 2.82354 -0.00016 -0.00022 -0.00010 -0.00032 2.82322 R4 2.27342 -0.00257 -0.00015 0.00012 -0.00016 2.27327 R5 1.83136 0.00007 -0.00002 -0.00002 -0.00004 1.83132 R6 1.90600 0.00026 -0.00003 -0.00003 -0.00006 1.90594 R7 2.80600 0.00068 0.00101 -0.00071 0.00031 2.80630 R8 2.23574 -0.09018 0.00000 0.00000 0.00000 2.23574 R9 2.04015 0.00026 -0.00001 0.00010 0.00009 2.04024 R10 2.03945 -0.00002 0.00004 -0.00007 -0.00003 2.03942 R11 2.05473 -0.00035 -0.00066 0.00007 -0.00059 2.05414 R12 2.04696 -0.00007 -0.00015 0.00000 -0.00015 2.04681 R13 2.05497 -0.00005 -0.00014 0.00013 -0.00001 2.05497 R14 2.03802 0.00008 0.00031 -0.00009 0.00023 2.03824 R15 6.66397 0.00031 -0.09803 0.05056 -0.04742 6.61655 A1 1.54298 0.00155 0.01233 -0.00836 0.00361 1.54659 A2 1.93432 0.00113 0.00116 0.00008 0.00268 1.93700 A3 2.11254 0.00000 -0.00038 0.00032 -0.00042 2.11212 A4 1.19851 0.00128 0.01722 -0.00536 0.01173 1.21024 A5 1.90676 -0.00313 -0.02788 0.01487 -0.01283 1.89393 A6 2.23572 -0.00116 -0.00089 -0.00030 -0.00223 2.23349 A7 1.93843 0.00038 0.00061 -0.00042 0.00019 1.93863 A8 2.80353 0.00058 -0.01441 0.00333 -0.01109 2.79244 A9 1.51700 -0.00012 0.01240 -0.00283 0.00963 1.52663 A10 1.96122 -0.00047 0.00019 -0.00040 -0.00015 1.96107 A11 1.91930 -0.00010 0.00098 -0.00071 0.00028 1.91958 A12 1.91077 0.00013 0.00042 -0.00023 0.00021 1.91098 A13 1.88279 -0.00028 -0.00368 0.00208 -0.00160 1.88119 A14 1.93593 0.00000 0.00055 -0.00045 0.00011 1.93604 A15 1.90239 0.00011 0.00175 -0.00080 0.00093 1.90332 A16 1.91185 0.00013 -0.00019 0.00018 0.00002 1.91187 A17 1.88589 0.00045 0.00114 -0.00029 0.00085 1.88673 A18 1.99714 -0.00009 -0.00017 0.00024 0.00007 1.99721 A19 1.89080 -0.00063 -0.00170 0.00054 -0.00116 1.88965 A20 1.89178 0.00000 0.00038 -0.00004 0.00033 1.89211 A21 1.88417 0.00016 0.00064 -0.00050 0.00014 1.88432 A22 1.91097 0.00013 -0.00021 -0.00001 -0.00021 1.91077 A23 1.22163 -0.01121 0.02576 -0.01321 0.01181 1.23344 D1 1.97582 -0.00147 -0.02243 0.01062 -0.01185 1.96397 D2 3.13519 0.00036 0.00078 0.00120 0.00193 3.13713 D3 0.02797 0.00125 0.00283 -0.00176 0.00115 0.02912 D4 2.94666 -0.00015 -0.03058 0.00156 -0.02998 2.91668 D5 -0.10538 0.00017 0.01087 -0.00123 0.00882 -0.09656 D6 0.97227 -0.00046 -0.02687 -0.00324 -0.02910 0.94316 D7 -2.07977 -0.00013 0.01459 -0.00603 0.00970 -2.07007 D8 -1.19925 -0.00013 -0.03257 0.00140 -0.03142 -1.23067 D9 2.03189 0.00020 0.00888 -0.00138 0.00738 2.03927 D10 0.70803 -0.00034 -0.01668 0.01017 -0.00652 0.70151 D11 2.83918 -0.00032 -0.01505 0.00900 -0.00606 2.83312 D12 -1.36471 -0.00025 -0.01714 0.01031 -0.00685 -1.37156 D13 2.09733 0.00153 0.00371 -0.00209 0.00181 2.09914 D14 -2.05470 0.00155 0.00535 -0.00326 0.00227 -2.05243 D15 0.02459 0.00162 0.00326 -0.00195 0.00148 0.02607 D16 -2.47098 -0.00128 -0.01886 0.01341 -0.00561 -2.47659 D17 -0.33983 -0.00126 -0.01722 0.01224 -0.00515 -0.34498 D18 1.73946 -0.00119 -0.01931 0.01354 -0.00594 1.73352 D19 1.73084 -0.00170 -0.00914 0.00003 -0.00939 1.72145 D20 -0.01664 -0.00154 -0.00592 0.00036 -0.00511 -0.02175 D21 -1.36993 -0.00069 -0.00682 -0.00349 -0.01044 -1.38036 D22 2.04706 -0.00003 -0.00291 -0.00543 -0.00817 2.03889 D23 -2.12722 0.00023 -0.00173 -0.00554 -0.00709 -2.13431 D24 0.00995 -0.00013 -0.00337 -0.00498 -0.00818 0.00178 D25 -1.06245 0.00002 0.01402 -0.00674 0.00711 -1.05534 D26 1.04645 0.00029 0.01521 -0.00684 0.00820 1.05465 D27 -3.09956 -0.00008 0.01357 -0.00628 0.00711 -3.09245 Item Value Threshold Converged? Maximum Force 0.002220 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.042919 0.001800 NO RMS Displacement 0.011476 0.001200 NO Predicted change in Energy=-3.235422D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.478774 0.802520 -0.203964 2 8 0 -0.776197 1.491756 0.747681 3 7 0 1.364505 -1.312019 -0.647258 4 1 0 1.926052 -2.094915 -0.945540 5 6 0 -1.778920 -0.587300 0.254616 6 1 0 -2.048663 -0.580745 1.300004 7 1 0 -2.574402 -1.000813 -0.346154 8 1 0 -0.878214 -1.181710 0.124290 9 6 0 2.091809 -0.420086 0.291254 10 1 0 2.361295 -0.999631 1.165706 11 1 0 2.996090 0.023143 -0.119056 12 1 0 1.418387 0.361854 0.604993 13 8 0 -1.748250 1.307125 -1.262203 14 1 0 1.080580 -0.722541 -1.632971 15 1 0 -0.577293 2.392277 0.449950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369046 0.000000 3 N 3.570998 3.793365 0.000000 4 H 4.531877 4.799307 1.008579 0.000000 5 C 1.493983 2.360305 3.349585 4.176134 0.000000 6 H 2.121348 2.493890 3.997038 4.809734 1.079649 7 H 2.114860 3.262348 3.962638 4.670162 1.079216 8 H 2.098951 2.747079 2.375302 3.137259 1.087005 9 C 3.806450 3.476912 1.485032 2.088584 3.874512 10 H 4.457564 4.028103 2.092371 2.417942 4.259283 11 H 4.543022 4.139832 2.173413 2.512811 4.828353 12 H 3.040089 2.472496 2.091145 2.949167 3.353570 13 O 1.202960 2.240225 4.114282 5.017434 2.427041 14 H 3.304265 3.744094 1.183101 1.752368 3.428997 15 H 1.941030 0.969095 4.323917 5.324379 3.218687 6 7 8 9 10 6 H 0.000000 7 H 1.778397 0.000000 8 H 1.764487 1.769490 0.000000 9 C 4.264610 4.745214 3.070665 0.000000 10 H 4.431844 5.162057 3.407657 1.083126 0.000000 11 H 5.275220 5.668372 4.064618 1.087442 1.760581 12 H 3.659504 4.324801 2.808566 1.078591 1.748461 13 O 3.196750 2.616917 2.978864 4.488044 5.301342 14 H 4.291226 3.884872 2.671270 2.194699 3.090243 15 H 3.424380 4.016875 3.601387 3.880550 4.544518 11 12 13 14 15 11 H 0.000000 12 H 1.768649 0.000000 13 O 5.046202 3.795727 0.000000 14 H 2.552873 2.509683 3.501328 0.000000 15 H 4.325000 2.851209 2.340975 4.097462 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361317 0.000203 0.048924 2 8 0 -1.026938 -1.204721 -0.508423 3 7 0 2.121536 0.726442 0.356062 4 1 0 2.971092 1.249128 0.505348 5 6 0 -0.977306 1.130256 -0.849686 6 1 0 -1.190552 0.873958 -1.876565 7 1 0 -1.510865 2.021185 -0.555972 8 1 0 0.091674 1.293640 -0.739385 9 6 0 2.384500 -0.654007 -0.124075 10 1 0 2.914264 -0.587354 -1.066449 11 1 0 2.972695 -1.263127 0.558223 12 1 0 1.436463 -1.134128 -0.308651 13 8 0 -1.861840 0.060362 1.141156 14 1 0 1.571272 0.696354 1.402978 15 1 0 -1.271839 -1.938586 0.075195 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5769467 1.5965238 1.4866798 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 242.0083864922 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.39D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000838 -0.001225 -0.001784 Ang= -0.27 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320721. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.206527441 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193687 0.000102157 0.000330018 2 8 -0.000147737 -0.000046864 -0.000740543 3 7 -0.022734800 0.045928113 -0.078379237 4 1 0.000167777 -0.000436150 0.000850100 5 6 0.000039508 -0.000272130 -0.000406760 6 1 -0.000034159 0.000024908 0.000209772 7 1 -0.000012529 0.000067010 0.000032236 8 1 -0.000015466 0.000321181 0.000006655 9 6 0.000704344 -0.000230847 0.001019261 10 1 0.000120738 0.000125522 0.000011421 11 1 -0.000133585 0.000061127 -0.000103023 12 1 -0.000230791 -0.000053441 -0.000230313 13 8 -0.000166878 -0.000194653 0.000494454 14 1 0.022214603 -0.045485459 0.076788337 15 1 0.000035289 0.000089524 0.000117622 ------------------------------------------------------------------- Cartesian Forces: Max 0.078379237 RMS 0.019569018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090214473 RMS 0.011303073 Search for a local minimum. Step number 42 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 41 42 DE= -2.07D-05 DEPred=-3.24D-06 R= 6.41D+00 TightC=F SS= 1.41D+00 RLast= 8.87D-02 DXNew= 1.6924D+00 2.6623D-01 Trust test= 6.41D+00 RLast= 8.87D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 ITU= 1 0 Eigenvalues --- 0.00008 0.00104 0.00221 0.00387 0.01024 Eigenvalues --- 0.01072 0.01766 0.03667 0.04400 0.05843 Eigenvalues --- 0.06464 0.07568 0.08234 0.11239 0.12271 Eigenvalues --- 0.14253 0.15136 0.15500 0.17263 0.17818 Eigenvalues --- 0.18327 0.19747 0.21706 0.23181 0.27654 Eigenvalues --- 0.33569 0.34664 0.35953 0.36051 0.36179 Eigenvalues --- 0.36395 0.37115 0.42492 0.44267 0.49407 Eigenvalues --- 0.54925 0.90782 1.037531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.50D-05 Eigenvector: R15 R2 D6 A5 D18 1 0.75766 0.32267 -0.18254 0.17752 0.16933 D16 A23 D17 D12 D1 1 0.16253 -0.15180 0.15031 0.14873 0.14251 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-2.75301287D-04. DidBck=F Rises=F RFO-DIIS coefs: 5.29588 -2.21005 0.00000 0.00000 -2.08584 Maximum step size ( 1.006) exceeded in Quadratic search. -- Step size scaled by 0.683 Iteration 1 RMS(Cart)= 0.11718780 RMS(Int)= 0.08709937 Iteration 2 RMS(Cart)= 0.04027246 RMS(Int)= 0.05915227 Iteration 3 RMS(Cart)= 0.02680261 RMS(Int)= 0.03433019 Iteration 4 RMS(Cart)= 0.02500774 RMS(Int)= 0.00970758 Iteration 5 RMS(Cart)= 0.00909996 RMS(Int)= 0.00210891 Iteration 6 RMS(Cart)= 0.00014402 RMS(Int)= 0.00210346 Iteration 7 RMS(Cart)= 0.00000013 RMS(Int)= 0.00210346 Iteration 1 RMS(Cart)= 0.00006591 RMS(Int)= 0.00000849 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58712 -0.00047 0.00122 0.00197 0.00319 2.59031 R2 6.74821 -0.00042 0.15346 0.20900 0.36265 7.11085 R3 2.82322 -0.00018 -0.00074 -0.00011 -0.00085 2.82237 R4 2.27327 -0.00226 -0.00032 -0.00057 -0.00033 2.27294 R5 1.83132 0.00005 -0.00010 -0.00009 -0.00019 1.83113 R6 1.90594 0.00018 -0.00062 -0.00053 -0.00115 1.90479 R7 2.80630 0.00061 -0.00463 -0.00403 -0.00866 2.79765 R8 2.23574 -0.09021 0.00000 0.00000 0.00000 2.23574 R9 2.04024 0.00021 0.00100 0.00152 0.00252 2.04276 R10 2.03942 -0.00003 -0.00046 -0.00051 -0.00097 2.03845 R11 2.05414 -0.00019 0.00015 0.00027 0.00042 2.05456 R12 2.04681 -0.00003 0.00008 0.00006 0.00015 2.04696 R13 2.05497 -0.00005 0.00037 0.00029 0.00066 2.05563 R14 2.03824 0.00004 0.00057 0.00037 0.00094 2.03918 R15 6.61655 0.00059 0.35863 0.52519 0.88364 7.50019 A1 1.54659 0.00111 -0.04171 -0.07101 -0.10949 1.43710 A2 1.93700 0.00072 0.00063 -0.00363 -0.01135 1.92565 A3 2.11212 0.00023 -0.00095 -0.00058 0.00194 2.11406 A4 1.21024 0.00164 -0.03691 -0.05577 -0.09058 1.11967 A5 1.89393 -0.00328 0.08275 0.12385 0.20489 2.09882 A6 2.23349 -0.00098 0.00085 0.00460 0.00996 2.24345 A7 1.93863 0.00025 -0.00170 -0.00256 -0.00426 1.93437 A8 2.79244 0.00037 -0.00358 -0.00987 -0.01413 2.77831 A9 1.52663 -0.00007 -0.00345 -0.00023 -0.00518 1.52145 A10 1.96107 -0.00032 0.00520 0.00630 0.00987 1.97094 A11 1.91958 0.00001 -0.00475 -0.00434 -0.00909 1.91049 A12 1.91098 0.00002 -0.00085 -0.00129 -0.00226 1.90872 A13 1.88119 -0.00036 0.01066 0.01034 0.02096 1.90215 A14 1.93604 0.00002 -0.00249 -0.00301 -0.00558 1.93046 A15 1.90332 0.00012 -0.00552 -0.00716 -0.01260 1.89072 A16 1.91187 0.00019 0.00341 0.00588 0.00913 1.92100 A17 1.88673 0.00038 -0.00056 -0.00086 -0.00143 1.88531 A18 1.99721 -0.00010 0.00186 0.00166 0.00351 2.00072 A19 1.88965 -0.00051 0.00159 0.00043 0.00201 1.89166 A20 1.89211 -0.00001 -0.00033 -0.00034 -0.00067 1.89144 A21 1.88432 0.00013 -0.00321 -0.00235 -0.00556 1.87876 A22 1.91077 0.00014 0.00032 0.00119 0.00149 1.91226 A23 1.23344 -0.01111 -0.07044 -0.10557 -0.17198 1.06146 D1 1.96397 -0.00172 0.06812 0.09727 0.16595 2.12991 D2 3.13713 0.00040 0.01067 0.00705 0.01794 -3.12812 D3 0.02912 0.00140 -0.00322 -0.00427 -0.00826 0.02085 D4 2.91668 -0.00018 -0.09557 -0.09797 -0.18729 2.72940 D5 -0.09656 0.00017 -0.04685 -0.01937 -0.06081 -0.15736 D6 0.94316 -0.00018 -0.11742 -0.13429 -0.25661 0.68655 D7 -2.07007 0.00017 -0.06870 -0.05569 -0.13013 -2.20021 D8 -1.23067 -0.00011 -0.09616 -0.10292 -0.19916 -1.42984 D9 2.03927 0.00024 -0.04744 -0.02431 -0.07268 1.96659 D10 0.70151 -0.00025 0.07023 0.09150 0.16144 0.86295 D11 2.83312 -0.00021 0.06347 0.08410 0.14730 2.98042 D12 -1.37156 -0.00019 0.07324 0.09648 0.16952 -1.20204 D13 2.09914 0.00146 0.00590 -0.01474 -0.00961 2.08953 D14 -2.05243 0.00151 -0.00086 -0.02214 -0.02375 -2.07619 D15 0.02607 0.00153 0.00890 -0.00977 -0.00153 0.02454 D16 -2.47659 -0.00132 0.08526 0.10367 0.18987 -2.28672 D17 -0.34498 -0.00127 0.07850 0.09627 0.17573 -0.16925 D18 1.73352 -0.00125 0.08826 0.10865 0.19795 1.93147 D19 1.72145 -0.00119 0.01732 0.00008 0.01912 1.74057 D20 -0.02175 -0.00049 0.01468 0.00619 0.01871 -0.00304 D21 -1.38036 -0.00004 0.00093 -0.01314 -0.01181 -1.39217 D22 2.03889 -0.00003 -0.02119 -0.03263 -0.05482 1.98407 D23 -2.13431 0.00016 -0.02080 -0.03261 -0.05441 -2.18873 D24 0.00178 -0.00011 -0.01795 -0.02963 -0.04857 -0.04679 D25 -1.05534 0.00004 -0.00342 -0.00235 -0.00477 -1.06011 D26 1.05465 0.00024 -0.00303 -0.00233 -0.00437 1.05028 D27 -3.09245 -0.00004 -0.00018 0.00065 0.00148 -3.09097 Item Value Threshold Converged? Maximum Force 0.001257 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.508332 0.001800 NO RMS Displacement 0.126609 0.001200 NO Predicted change in Energy=-8.602908D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.579656 0.865630 -0.174250 2 8 0 -0.765113 1.477166 0.743061 3 7 0 1.411490 -1.380498 -0.583370 4 1 0 1.947944 -2.203353 -0.809501 5 6 0 -1.787084 -0.567839 0.190142 6 1 0 -2.071557 -0.637436 1.230697 7 1 0 -2.552457 -0.990322 -0.441767 8 1 0 -0.852248 -1.106118 0.054500 9 6 0 2.154999 -0.422787 0.266170 10 1 0 2.405702 -0.922439 1.193979 11 1 0 3.072480 -0.041409 -0.176632 12 1 0 1.499510 0.400512 0.504790 13 8 0 -2.017247 1.469951 -1.117653 14 1 0 1.146631 -0.873338 -1.618921 15 1 0 -0.635387 2.411194 0.520103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.370735 0.000000 3 N 3.762901 3.829264 0.000000 4 H 4.718704 4.828804 1.007972 0.000000 5 C 1.493533 2.352060 3.389633 4.198170 0.000000 6 H 2.115431 2.533007 3.996824 4.771886 1.080983 7 H 2.112455 3.269084 3.985620 4.675498 1.078701 8 H 2.114058 2.674895 2.367841 3.129136 1.087227 9 C 3.975127 3.516291 1.480451 2.090540 3.945484 10 H 4.577370 4.001937 2.087401 2.421614 4.325839 11 H 4.739736 4.228360 2.171977 2.517759 4.901736 12 H 3.187270 2.518824 2.088980 2.951029 3.440699 13 O 1.202788 2.242799 4.490741 5.413951 2.432260 14 H 3.541712 3.841691 1.183101 1.751058 3.460163 15 H 1.939727 0.968993 4.447954 5.453026 3.210906 6 7 8 9 10 6 H 0.000000 7 H 1.775648 0.000000 8 H 1.757788 1.774937 0.000000 9 C 4.340526 4.794102 3.091161 0.000000 10 H 4.486471 5.221456 3.456354 1.083204 0.000000 11 H 5.366278 5.710573 4.073145 1.087793 1.760506 12 H 3.789036 4.387348 2.829038 1.079086 1.745384 13 O 3.155753 2.606955 3.060604 4.785924 5.534406 14 H 4.304963 3.883636 2.617259 2.184805 3.082219 15 H 3.444078 4.021277 3.554617 3.985246 4.562394 11 12 13 14 15 11 H 0.000000 12 H 1.770273 0.000000 13 O 5.392129 4.017910 0.000000 14 H 2.545820 2.501473 3.968929 0.000000 15 H 4.499887 2.932723 2.340454 4.305713 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439403 0.001028 0.030257 2 8 0 -0.976991 -1.162568 -0.527536 3 7 0 2.240406 0.722422 0.343347 4 1 0 3.092179 1.254283 0.430605 5 6 0 -0.939195 1.179697 -0.738621 6 1 0 -1.124007 1.026937 -1.792676 7 1 0 -1.437505 2.071039 -0.391072 8 1 0 0.133927 1.269946 -0.589196 9 6 0 2.475735 -0.679696 -0.069475 10 1 0 2.961231 -0.666953 -1.037701 11 1 0 3.092747 -1.256649 0.615884 12 1 0 1.519063 -1.164227 -0.189625 13 8 0 -2.139441 -0.013536 1.008232 14 1 0 1.735400 0.744192 1.413030 15 1 0 -1.307246 -1.932871 -0.041210 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8716887 1.4781680 1.3542559 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 239.4573405019 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.39D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999753 -0.017870 0.013140 0.001514 Ang= -2.55 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320491. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.206540947 A.U. after 14 cycles NFock= 14 Conv=0.88D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033783 0.000445280 0.002794455 2 8 -0.000259412 0.000874723 -0.002517506 3 7 -0.023483526 0.039594104 -0.084859791 4 1 0.000970250 -0.000450859 0.001349576 5 6 0.000052958 -0.001308926 -0.001835854 6 1 -0.000177357 0.000150769 0.000393633 7 1 -0.000270279 -0.000264761 0.000156581 8 1 -0.000171800 0.000952874 -0.000020500 9 6 0.001924111 0.000551552 0.003794121 10 1 0.000491169 0.000202575 0.000115854 11 1 -0.000409865 -0.000040022 -0.000236224 12 1 -0.000534969 -0.000297921 -0.000601586 13 8 0.000886831 -0.001146227 0.000750695 14 1 0.020557150 -0.039615239 0.080233882 15 1 0.000390958 0.000352078 0.000482663 ------------------------------------------------------------------- Cartesian Forces: Max 0.084859791 RMS 0.019886998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090421403 RMS 0.011322326 Search for a local minimum. Step number 43 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 43 DE= -1.35D-05 DEPred=-8.60D-05 R= 1.57D-01 Trust test= 1.57D-01 RLast= 1.18D+00 DXMaxT set to 1.01D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 ITU= 1 1 0 Eigenvalues --- 0.00022 0.00097 0.00221 0.00388 0.01017 Eigenvalues --- 0.01091 0.01802 0.03679 0.04214 0.05878 Eigenvalues --- 0.06386 0.07537 0.08236 0.11414 0.12060 Eigenvalues --- 0.14303 0.15272 0.15536 0.17274 0.17855 Eigenvalues --- 0.18290 0.19799 0.21877 0.23235 0.27933 Eigenvalues --- 0.33604 0.34744 0.35915 0.36016 0.36170 Eigenvalues --- 0.36426 0.37126 0.43455 0.44627 0.49804 Eigenvalues --- 0.55008 0.91605 1.041291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-3.17462557D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.12319 0.87911 3.43984 -9.89095 6.44881 Iteration 1 RMS(Cart)= 0.14225177 RMS(Int)= 0.11187560 Iteration 2 RMS(Cart)= 0.04493207 RMS(Int)= 0.08148952 Iteration 3 RMS(Cart)= 0.02606138 RMS(Int)= 0.05611634 Iteration 4 RMS(Cart)= 0.02361354 RMS(Int)= 0.03132876 Iteration 5 RMS(Cart)= 0.02408679 RMS(Int)= 0.00666128 Iteration 6 RMS(Cart)= 0.00674019 RMS(Int)= 0.00093970 Iteration 7 RMS(Cart)= 0.00008317 RMS(Int)= 0.00093594 Iteration 8 RMS(Cart)= 0.00000003 RMS(Int)= 0.00093594 Iteration 1 RMS(Cart)= 0.00002171 RMS(Int)= 0.00000317 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59031 -0.00074 -0.00525 0.00007 -0.00519 2.58513 R2 7.11085 -0.00097 -0.47027 -0.00217 -0.47250 6.63835 R3 2.82237 0.00021 -0.00010 0.00028 0.00017 2.82254 R4 2.27294 -0.00289 -0.00023 -0.00001 -0.00043 2.27251 R5 1.83113 0.00028 0.00010 0.00000 0.00011 1.83124 R6 1.90479 0.00058 0.00094 0.00023 0.00117 1.90597 R7 2.79765 0.00277 0.01019 0.00047 0.01066 2.80830 R8 2.23574 -0.09042 0.00000 0.00000 0.00000 2.23574 R9 2.04276 0.00042 -0.00237 -0.00004 -0.00241 2.04035 R10 2.03845 0.00020 0.00089 0.00013 0.00102 2.03947 R11 2.05456 -0.00062 -0.00193 -0.00006 -0.00199 2.05257 R12 2.04696 0.00012 -0.00053 -0.00006 -0.00058 2.04638 R13 2.05563 -0.00026 -0.00075 -0.00010 -0.00085 2.05478 R14 2.03918 -0.00004 -0.00022 -0.00018 -0.00040 2.03878 R15 7.50019 0.00062 -1.05850 0.01476 -1.04367 6.45652 A1 1.43710 0.00076 0.12735 -0.00527 0.12099 1.55809 A2 1.92565 0.00189 0.01382 0.00007 0.01702 1.94267 A3 2.11406 -0.00039 -0.00234 -0.00004 -0.00400 2.11006 A4 1.11967 0.00192 0.12627 0.00358 0.12948 1.24915 A5 2.09882 -0.00300 -0.25377 0.00105 -0.25235 1.84647 A6 2.24345 -0.00151 -0.01222 -0.00003 -0.01368 2.22977 A7 1.93437 0.00120 0.00535 -0.00034 0.00501 1.93938 A8 2.77831 0.00125 -0.02138 -0.00267 -0.02401 2.75430 A9 1.52145 -0.00050 0.03507 0.00164 0.03558 1.55703 A10 1.97094 -0.00083 -0.00962 -0.00109 -0.01205 1.95889 A11 1.91049 -0.00021 0.01099 0.00051 0.01150 1.92199 A12 1.90872 0.00066 0.00280 0.00036 0.00319 1.91191 A13 1.90215 -0.00112 -0.02823 -0.00148 -0.02969 1.87246 A14 1.93046 -0.00015 0.00661 -0.00007 0.00656 1.93702 A15 1.89072 0.00045 0.01611 0.00025 0.01633 1.90705 A16 1.92100 0.00034 -0.00920 0.00040 -0.00875 1.91225 A17 1.88531 0.00100 0.00417 -0.00058 0.00358 1.88889 A18 2.00072 -0.00039 -0.00363 0.00008 -0.00355 1.99717 A19 1.89166 -0.00128 -0.00584 -0.00016 -0.00599 1.88567 A20 1.89144 -0.00009 0.00149 0.00003 0.00152 1.89296 A21 1.87876 0.00038 0.00690 0.00002 0.00691 1.88567 A22 1.91226 0.00045 -0.00230 0.00059 -0.00170 1.91056 A23 1.06146 -0.00942 0.21729 -0.00022 0.21597 1.27743 D1 2.12991 -0.00165 -0.20862 -0.00160 -0.21061 1.91930 D2 -3.12812 0.00020 -0.01630 -0.00028 -0.01646 3.13860 D3 0.02085 0.00152 0.01212 0.00045 0.01285 0.03370 D4 2.72940 0.00035 0.12583 -0.02296 0.10119 2.83059 D5 -0.15736 0.00163 0.10385 -0.00215 0.09874 -0.05862 D6 0.68655 -0.00066 0.19777 -0.02485 0.17557 0.86212 D7 -2.20021 0.00062 0.17579 -0.00404 0.17312 -2.02709 D8 -1.42984 -0.00027 0.13177 -0.02597 0.10675 -1.32308 D9 1.96659 0.00101 0.10979 -0.00516 0.10430 2.07089 D10 0.86295 0.00009 -0.19132 -0.00013 -0.19147 0.67148 D11 2.98042 0.00020 -0.17425 0.00034 -0.17393 2.80649 D12 -1.20204 0.00032 -0.20033 0.00014 -0.20024 -1.40228 D13 2.08953 0.00091 0.01229 -0.00472 0.00790 2.09743 D14 -2.07619 0.00101 0.02937 -0.00425 0.02544 -2.05075 D15 0.02454 0.00114 0.00328 -0.00445 -0.00087 0.02367 D16 -2.28672 -0.00134 -0.22201 -0.00093 -0.22321 -2.50993 D17 -0.16925 -0.00124 -0.20494 -0.00046 -0.20568 -0.37493 D18 1.93147 -0.00111 -0.23102 -0.00066 -0.23199 1.69948 D19 1.74057 -0.00047 -0.04952 -0.00459 -0.05455 1.68602 D20 -0.00304 0.00092 -0.03889 0.00186 -0.03625 -0.03929 D21 -1.39217 0.00109 -0.01624 -0.00371 -0.02016 -1.41234 D22 1.98407 0.00005 0.03661 -0.00656 0.02854 2.01261 D23 -2.18873 0.00040 0.03916 -0.00689 0.03076 -2.15796 D24 -0.04679 -0.00025 0.02936 -0.00619 0.02166 -0.02513 D25 -1.06011 0.00017 0.02980 0.00189 0.03319 -1.02692 D26 1.05028 0.00053 0.03235 0.00156 0.03542 1.08570 D27 -3.09097 -0.00013 0.02255 0.00226 0.02631 -3.06466 Item Value Threshold Converged? Maximum Force 0.002771 0.000450 NO RMS Force 0.000705 0.000300 NO Maximum Displacement 0.594654 0.001800 NO RMS Displacement 0.156275 0.001200 NO Predicted change in Energy=-6.164512D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.465602 0.779937 -0.212992 2 8 0 -0.775453 1.489873 0.730980 3 7 0 1.351962 -1.268125 -0.667968 4 1 0 1.882669 -2.075646 -0.956970 5 6 0 -1.795979 -0.592735 0.274386 6 1 0 -2.060791 -0.561685 1.320657 7 1 0 -2.601565 -1.001396 -0.316197 8 1 0 -0.906372 -1.202939 0.147812 9 6 0 2.098042 -0.421440 0.298961 10 1 0 2.339766 -1.027207 1.163414 11 1 0 3.019399 0.003031 -0.092496 12 1 0 1.443966 0.373956 0.620680 13 8 0 -1.702570 1.255084 -1.291990 14 1 0 1.110761 -0.650680 -1.647923 15 1 0 -0.560228 2.378885 0.410993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367991 0.000000 3 N 3.512866 3.753598 0.000000 4 H 4.463045 4.756859 1.008594 0.000000 5 C 1.493625 2.363728 3.354656 4.153037 0.000000 6 H 2.122800 2.491727 4.012551 4.799014 1.079709 7 H 2.115233 3.261547 3.978097 4.655422 1.079240 8 H 2.091582 2.758344 2.402044 3.124245 1.086172 9 C 3.795387 3.478036 1.486090 2.088096 3.897865 10 H 4.431827 4.028310 2.094699 2.409189 4.252473 11 H 4.553387 4.158090 2.174247 2.521976 4.865943 12 H 3.053755 2.486616 2.089380 2.946522 3.398773 13 O 1.202562 2.237650 4.010755 4.905093 2.424190 14 H 3.277703 3.714694 1.183101 1.761756 3.485365 15 H 1.940540 0.969049 4.256913 5.261360 3.221222 6 7 8 9 10 6 H 0.000000 7 H 1.779065 0.000000 8 H 1.766198 1.769068 0.000000 9 C 4.284790 4.775047 3.108069 0.000000 10 H 4.427905 5.158165 3.405840 1.082896 0.000000 11 H 5.303229 5.714380 4.113853 1.087342 1.760853 12 H 3.694417 4.374432 2.869546 1.078876 1.749364 13 O 3.202327 2.617646 2.957844 4.448203 5.251509 14 H 4.345012 3.959528 2.756534 2.194910 3.091253 15 H 3.424344 4.015242 3.608122 3.862741 4.536250 11 12 13 14 15 11 H 0.000000 12 H 1.768670 0.000000 13 O 5.030250 3.786210 0.000000 14 H 2.547467 2.511467 3.416644 0.000000 15 H 4.325726 2.842622 2.338381 4.026115 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346124 -0.008530 0.053684 2 8 0 -1.017102 -1.213760 -0.503598 3 7 0 2.074047 0.725774 0.375325 4 1 0 2.900031 1.290286 0.503141 5 6 0 -1.017473 1.122131 -0.865288 6 1 0 -1.238479 0.847570 -1.885848 7 1 0 -1.573738 1.999209 -0.571923 8 1 0 0.046678 1.317316 -0.769083 9 6 0 2.392975 -0.625905 -0.153555 10 1 0 2.903454 -0.507048 -1.101156 11 1 0 3.017818 -1.228937 0.500842 12 1 0 1.462877 -1.140791 -0.337360 13 8 0 -1.800376 0.054344 1.165375 14 1 0 1.555546 0.636201 1.434977 15 1 0 -1.228953 -1.945070 0.095870 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5298890 1.6174312 1.5142926 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 242.4519319972 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.39D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999690 0.016587 -0.017128 -0.007181 Ang= 2.85 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320719. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.206505456 A.U. after 15 cycles NFock= 15 Conv=0.27D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226789 0.000208058 -0.000041218 2 8 -0.000006601 -0.000448253 0.000411422 3 7 -0.018868225 0.048331565 -0.076008888 4 1 -0.000148193 0.000301757 -0.000517979 5 6 0.000191115 0.000159292 0.000417065 6 1 0.000069913 -0.000044599 -0.000003196 7 1 0.000092328 0.000122073 -0.000049397 8 1 0.000229022 -0.000050738 -0.000019324 9 6 -0.000371222 0.000097556 0.000253922 10 1 0.000036004 -0.000001947 0.000072943 11 1 0.000005777 -0.000065327 -0.000053612 12 1 0.000041997 -0.000085875 0.000035128 13 8 -0.000629175 0.000277934 -0.000741365 14 1 0.019135854 -0.048755694 0.076317269 15 1 -0.000005383 -0.000045803 -0.000072770 ------------------------------------------------------------------- Cartesian Forces: Max 0.076317269 RMS 0.019458996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090479465 RMS 0.011338188 Search for a local minimum. Step number 44 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 DE= 3.55D-05 DEPred=-6.16D-06 R=-5.76D+00 Trust test=-5.76D+00 RLast= 1.37D+00 DXMaxT set to 5.03D-01 ITU= -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= -1 1 1 0 Eigenvalues --- 0.00002 0.00092 0.00227 0.00354 0.00616 Eigenvalues --- 0.01036 0.01545 0.02765 0.05005 0.05979 Eigenvalues --- 0.06533 0.07504 0.08251 0.10979 0.11902 Eigenvalues --- 0.14756 0.15154 0.15833 0.17241 0.17863 Eigenvalues --- 0.18597 0.19763 0.22110 0.23140 0.27374 Eigenvalues --- 0.33711 0.34899 0.35928 0.36153 0.36286 Eigenvalues --- 0.37030 0.37611 0.40547 0.42915 0.49059 Eigenvalues --- 0.54998 0.91457 1.071841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 2.15D-05 Eigenvector: R15 R2 A5 D18 A23 1 0.78902 0.36214 0.17876 0.16370 -0.15559 D16 D12 D17 D10 D11 1 0.15502 0.14800 0.14498 0.13933 0.12928 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-2.76401954D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.41673 0.51576 0.00000 0.00265 0.06485 Iteration 1 RMS(Cart)= 0.17068431 RMS(Int)= 0.25229691 Iteration 2 RMS(Cart)= 0.09690521 RMS(Int)= 0.20959510 Iteration 3 RMS(Cart)= 0.04594755 RMS(Int)= 0.17812138 Iteration 4 RMS(Cart)= 0.04514267 RMS(Int)= 0.14858068 Iteration 5 RMS(Cart)= 0.03620411 RMS(Int)= 0.12202357 Iteration 6 RMS(Cart)= 0.03064807 RMS(Int)= 0.09706274 Iteration 7 RMS(Cart)= 0.02713029 RMS(Int)= 0.07226755 Iteration 8 RMS(Cart)= 0.02585662 RMS(Int)= 0.04777178 Iteration 9 RMS(Cart)= 0.02489485 RMS(Int)= 0.02393112 Iteration 10 RMS(Cart)= 0.02174991 RMS(Int)= 0.00890198 Iteration 11 RMS(Cart)= 0.00081175 RMS(Int)= 0.00885838 Iteration 12 RMS(Cart)= 0.00000259 RMS(Int)= 0.00885838 Iteration 13 RMS(Cart)= 0.00000006 RMS(Int)= 0.00885838 Iteration 1 RMS(Cart)= 0.00025493 RMS(Int)= 0.00002973 Iteration 2 RMS(Cart)= 0.00000302 RMS(Int)= 0.00002990 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58513 -0.00003 0.00280 -0.00336 -0.00056 2.58456 R2 6.63835 -0.00131 0.24837 0.67654 0.92555 7.56391 R3 2.82254 -0.00019 -0.00002 0.00330 0.00329 2.82583 R4 2.27251 -0.00108 0.00028 -0.00412 -0.00183 2.27068 R5 1.83124 -0.00002 -0.00005 -0.00018 -0.00023 1.83101 R6 1.90597 -0.00017 -0.00059 0.00480 0.00421 1.91018 R7 2.80830 0.00002 -0.00553 0.01736 0.01182 2.82013 R8 2.23574 -0.09048 0.00000 0.00000 0.00000 2.23574 R9 2.04035 -0.00002 0.00121 0.00701 0.00822 2.04857 R10 2.03947 -0.00009 -0.00052 -0.00326 -0.00378 2.03569 R11 2.05257 0.00022 0.00114 -0.00017 0.00098 2.05354 R12 2.04638 0.00007 0.00033 -0.00071 -0.00038 2.04600 R13 2.05478 0.00000 0.00044 0.00065 0.00109 2.05587 R14 2.03878 -0.00008 0.00015 -0.00411 -0.00396 2.03482 R15 6.45652 0.00128 0.54209 1.46541 2.00697 8.46350 A1 1.55809 0.00022 -0.06234 -0.25756 -0.30062 1.25747 A2 1.94267 -0.00015 -0.00919 0.01951 -0.01999 1.92268 A3 2.11006 0.00095 0.00223 -0.00986 0.02023 2.13029 A4 1.24915 0.00260 -0.06881 -0.08785 -0.14521 1.10393 A5 1.84647 -0.00371 0.13179 0.33702 0.46325 2.30973 A6 2.22977 -0.00084 0.00730 -0.00860 0.00036 2.23013 A7 1.93938 -0.00014 -0.00261 0.00162 -0.00099 1.93839 A8 2.75430 -0.00004 0.01530 0.17694 0.19322 2.94753 A9 1.55703 -0.00026 -0.02054 -0.13004 -0.15194 1.40509 A10 1.95889 0.00029 0.00624 -0.03729 -0.03259 1.92631 A11 1.92199 0.00011 -0.00600 -0.00740 -0.01339 1.90860 A12 1.91191 -0.00017 -0.00169 -0.00532 -0.00730 1.90461 A13 1.87246 -0.00012 0.01571 0.02938 0.04497 1.91743 A14 1.93702 0.00008 -0.00340 -0.00677 -0.01033 1.92669 A15 1.90705 -0.00001 -0.00858 -0.02498 -0.03338 1.87368 A16 1.91225 0.00010 0.00441 0.01637 0.02037 1.93262 A17 1.88889 0.00007 -0.00200 -0.00110 -0.00311 1.88578 A18 1.99717 -0.00013 0.00179 -0.00452 -0.00272 1.99445 A19 1.88567 0.00005 0.00335 -0.00262 0.00074 1.88641 A20 1.89296 0.00000 -0.00084 0.00075 -0.00010 1.89286 A21 1.88567 -0.00005 -0.00359 0.00760 0.00400 1.88967 A22 1.91056 0.00006 0.00089 0.00063 0.00154 1.91210 A23 1.27743 -0.01082 -0.11305 -0.29667 -0.39142 0.88602 D1 1.91930 -0.00236 0.11038 0.21371 0.33415 2.25345 D2 3.13860 0.00058 0.00814 0.00716 0.01312 -3.13147 D3 0.03370 0.00171 -0.00688 -0.02097 -0.03573 -0.00203 D4 2.83059 -0.00023 -0.04393 0.12813 0.11155 2.94214 D5 -0.05862 -0.00010 -0.05286 0.09148 0.06448 0.00586 D6 0.86212 0.00041 -0.08215 -0.00062 -0.09610 0.76601 D7 -2.02709 0.00054 -0.09107 -0.03727 -0.14318 -2.17027 D8 -1.32308 0.00024 -0.04632 0.08843 0.03035 -1.29274 D9 2.07089 0.00037 -0.05525 0.05178 -0.01673 2.05417 D10 0.67148 -0.00011 0.09941 0.24795 0.34402 1.01550 D11 2.80649 -0.00006 0.09027 0.23117 0.31812 3.12461 D12 -1.40228 -0.00010 0.10392 0.26476 0.36560 -1.03669 D13 2.09743 0.00134 -0.00408 -0.09309 -0.09681 2.00063 D14 -2.05075 0.00140 -0.01322 -0.10987 -0.12270 -2.17345 D15 0.02367 0.00136 0.00043 -0.07627 -0.07523 -0.05156 D16 -2.50993 -0.00130 0.11567 0.27851 0.39688 -2.11306 D17 -0.37493 -0.00124 0.10653 0.26173 0.37098 -0.00395 D18 1.69948 -0.00128 0.12019 0.29532 0.41846 2.11794 D19 1.68602 0.00004 0.03039 -0.09759 -0.06073 1.62528 D20 -0.03929 0.00182 0.01973 0.00286 0.01509 -0.02420 D21 -1.41234 0.00135 0.01278 -0.13136 -0.11842 -1.53075 D22 2.01261 -0.00001 -0.01229 0.00648 -0.00943 2.00318 D23 -2.15796 -0.00005 -0.01365 0.00366 -0.01360 -2.17156 D24 -0.02513 -0.00002 -0.00877 -0.00050 -0.01289 -0.03802 D25 -1.02692 0.00006 -0.01909 -0.05407 -0.06955 -1.09646 D26 1.08570 0.00002 -0.02045 -0.05689 -0.07371 1.01199 D27 -3.06466 0.00005 -0.01557 -0.06104 -0.07300 -3.13766 Item Value Threshold Converged? Maximum Force 0.000745 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 1.112571 0.001800 NO RMS Displacement 0.254481 0.001200 NO Predicted change in Energy=-9.923293D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.655147 0.913661 -0.149326 2 8 0 -0.625018 1.441149 0.579490 3 7 0 1.529556 -1.466217 -0.613037 4 1 0 2.205647 -2.190975 -0.811505 5 6 0 -1.839500 -0.531058 0.189662 6 1 0 -2.033162 -0.628999 1.251774 7 1 0 -2.664541 -0.924813 -0.380175 8 1 0 -0.926701 -1.080110 -0.025355 9 6 0 2.117131 -0.444219 0.302043 10 1 0 2.355261 -0.930728 1.239503 11 1 0 3.018970 0.030825 -0.078205 12 1 0 1.367489 0.305175 0.491512 13 8 0 -2.291317 1.574644 -0.925350 14 1 0 1.319265 -0.969688 -1.666111 15 1 0 -0.499928 2.380266 0.376427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367692 0.000000 3 N 4.002647 3.810129 0.000000 4 H 4.998298 4.810391 1.010824 0.000000 5 C 1.495364 2.348730 3.587392 4.485630 0.000000 6 H 2.117965 2.592364 4.107482 4.966326 1.084057 7 H 2.110013 3.267780 4.235303 5.050539 1.077242 8 H 2.126294 2.610287 2.554926 3.415210 1.086689 9 C 4.034557 3.339306 1.492346 2.073399 3.959178 10 H 4.627526 3.865680 2.097723 2.411896 4.342571 11 H 4.757293 3.962351 2.178425 2.477018 4.898183 12 H 3.149168 2.295269 2.093830 2.937879 3.327939 13 O 1.201592 2.249204 4.893204 5.866476 2.425153 14 H 3.833376 3.825585 1.183101 1.734234 3.689727 15 H 1.939556 0.968928 4.460187 5.443121 3.210162 6 7 8 9 10 6 H 0.000000 7 H 1.774656 0.000000 8 H 1.748947 1.780478 0.000000 9 C 4.261579 4.853944 3.126733 0.000000 10 H 4.398801 5.274638 3.520434 1.082695 0.000000 11 H 5.265762 5.771198 4.099426 1.087920 1.761093 12 H 3.607646 4.304646 2.729373 1.076778 1.750040 13 O 3.108465 2.585304 3.117673 5.001671 5.705626 14 H 4.457453 4.186449 2.783637 2.187771 3.085028 15 H 3.488942 4.022629 3.509667 3.851265 4.456420 11 12 13 14 15 11 H 0.000000 12 H 1.768399 0.000000 13 O 5.594657 4.123823 0.000000 14 H 2.532088 2.506580 4.478689 0.000000 15 H 4.255491 2.794010 2.356422 4.324768 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506591 -0.014107 0.019313 2 8 0 -0.825036 -1.115132 -0.420925 3 7 0 2.408414 0.717751 0.417187 4 1 0 3.339867 1.086907 0.550916 5 6 0 -0.981083 1.217551 -0.646247 6 1 0 -1.076199 1.113503 -1.721099 7 1 0 -1.540048 2.071203 -0.300868 8 1 0 0.076224 1.334627 -0.424241 9 6 0 2.472397 -0.656690 -0.160669 10 1 0 2.937316 -0.589128 -1.136124 11 1 0 3.034324 -1.368693 0.440047 12 1 0 1.464223 -1.011691 -0.291093 13 8 0 -2.400158 -0.094615 0.818613 14 1 0 1.960114 0.659039 1.510488 15 1 0 -1.161513 -1.922573 -0.004220 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3315588 1.3866522 1.2572255 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 237.8602652981 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.42D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998867 -0.041466 0.022965 0.004178 Ang= -5.45 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320279. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.205662464 A.U. after 15 cycles NFock= 15 Conv=0.63D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002922190 -0.005829893 0.002922012 2 8 -0.001740861 0.005088493 -0.002658044 3 7 -0.012160810 0.039704435 -0.082815511 4 1 -0.002232743 -0.002540242 0.001572059 5 6 0.002447569 -0.001898506 -0.000394884 6 1 -0.000498725 0.000698846 -0.000739278 7 1 -0.000617624 -0.001020749 0.000122016 8 1 -0.000512351 0.001016174 -0.000677339 9 6 -0.000795150 -0.000122589 -0.000167161 10 1 0.000057411 -0.000218655 0.000196167 11 1 -0.000047827 -0.000419131 -0.000078671 12 1 0.000471486 -0.000056680 0.000334835 13 8 0.003181029 0.001664422 0.000576464 14 1 0.014701842 -0.036871180 0.081024198 15 1 0.000668942 0.000805255 0.000783137 ------------------------------------------------------------------- Cartesian Forces: Max 0.082815511 RMS 0.019353261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089455481 RMS 0.011258629 Search for a local minimum. Step number 45 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 45 43 DE= 8.78D-04 DEPred=-9.92D-05 R=-8.85D+00 Trust test=-8.85D+00 RLast= 1.28D+00 DXMaxT set to 2.52D-01 ITU= -1 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00018 0.00123 0.00227 0.00355 0.00715 Eigenvalues --- 0.01092 0.01561 0.03583 0.05256 0.06063 Eigenvalues --- 0.06382 0.07498 0.08267 0.10035 0.11783 Eigenvalues --- 0.14728 0.15160 0.15915 0.17159 0.17808 Eigenvalues --- 0.18624 0.19888 0.21277 0.22906 0.26522 Eigenvalues --- 0.33937 0.34873 0.35891 0.36153 0.36227 Eigenvalues --- 0.36974 0.37492 0.39278 0.42757 0.48958 Eigenvalues --- 0.54847 0.90608 1.064501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.06434938D-04 EMin= 1.83151790D-04 Quartic linear search produced a step of -0.80143. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.639 Iteration 1 RMS(Cart)= 0.12515220 RMS(Int)= 0.10360529 Iteration 2 RMS(Cart)= 0.04661865 RMS(Int)= 0.07307254 Iteration 3 RMS(Cart)= 0.02513941 RMS(Int)= 0.04779342 Iteration 4 RMS(Cart)= 0.02366719 RMS(Int)= 0.02302902 Iteration 5 RMS(Cart)= 0.02234665 RMS(Int)= 0.00141307 Iteration 6 RMS(Cart)= 0.00090808 RMS(Int)= 0.00105513 Iteration 7 RMS(Cart)= 0.00000076 RMS(Int)= 0.00105513 Iteration 1 RMS(Cart)= 0.00003708 RMS(Int)= 0.00000479 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58456 0.00047 0.00461 -0.00732 -0.00271 2.58185 R2 7.56391 0.00181 -0.36309 -0.10326 -0.46624 7.09766 R3 2.82583 0.00068 -0.00277 -0.00005 -0.00282 2.82301 R4 2.27068 -0.00104 0.00181 -0.00143 0.00069 2.27137 R5 1.83101 0.00070 0.00010 0.00045 0.00054 1.83155 R6 1.91018 0.00002 -0.00432 0.00111 -0.00321 1.90697 R7 2.82013 -0.00051 -0.01801 0.00617 -0.01184 2.80828 R8 2.23574 -0.08946 0.00000 0.00000 0.00000 2.23574 R9 2.04857 -0.00070 -0.00466 -0.00046 -0.00512 2.04345 R10 2.03569 0.00078 0.00221 0.00050 0.00271 2.03840 R11 2.05354 -0.00081 0.00082 -0.00175 -0.00093 2.05261 R12 2.04600 0.00028 0.00077 -0.00037 0.00040 2.04640 R13 2.05587 -0.00020 -0.00019 -0.00005 -0.00024 2.05563 R14 2.03482 -0.00031 0.00350 0.00001 0.00350 2.03832 R15 8.46350 -0.00158 -0.77202 -0.21052 -0.98264 7.48085 A1 1.25747 0.00487 0.14396 0.01719 0.16192 1.41939 A2 1.92268 0.00327 0.00238 0.01810 0.01694 1.93963 A3 2.13029 -0.00482 -0.01301 -0.00722 -0.01987 2.11043 A4 1.10393 -0.00227 0.01261 0.03823 0.05067 1.15460 A5 2.30973 -0.00131 -0.16902 -0.05619 -0.22638 2.08335 A6 2.23013 0.00156 0.01067 -0.01077 0.00292 2.23305 A7 1.93839 0.00192 -0.00322 0.00662 0.00340 1.94179 A8 2.94753 -0.00357 -0.13561 -0.00143 -0.13661 2.81091 A9 1.40509 0.00269 0.09326 0.00548 0.09807 1.50316 A10 1.92631 0.00076 0.03577 -0.00540 0.02955 1.95585 A11 1.90860 -0.00086 0.00152 0.00362 0.00514 1.91374 A12 1.90461 0.00152 0.00329 0.00290 0.00615 1.91076 A13 1.91743 -0.00128 -0.01224 -0.01079 -0.02304 1.89439 A14 1.92669 -0.00041 0.00302 0.00004 0.00303 1.92972 A15 1.87368 0.00110 0.01366 0.00583 0.01952 1.89320 A16 1.93262 -0.00013 -0.00931 -0.00164 -0.01100 1.92162 A17 1.88578 -0.00024 -0.00038 0.00256 0.00219 1.88796 A18 1.99445 -0.00056 0.00502 -0.00129 0.00374 1.99819 A19 1.88641 0.00088 0.00421 -0.00384 0.00038 1.88679 A20 1.89286 0.00010 -0.00113 0.00066 -0.00048 1.89237 A21 1.88967 -0.00020 -0.00875 0.00353 -0.00522 1.88445 A22 1.91210 0.00002 0.00012 -0.00125 -0.00110 1.91100 A23 0.88602 -0.00983 0.14061 0.04654 0.18941 1.07543 D1 2.25345 0.00097 -0.09901 -0.04849 -0.14838 2.10507 D2 -3.13147 -0.00071 0.00268 0.00010 0.00353 -3.12794 D3 -0.00203 0.00032 0.01834 0.00934 0.02781 0.02578 D4 2.94214 0.00124 -0.17050 0.02112 -0.14686 2.79528 D5 0.00586 0.00210 -0.13081 0.05298 -0.07623 -0.07037 D6 0.76601 -0.00077 -0.06368 0.03958 -0.02650 0.73951 D7 -2.17027 0.00009 -0.02399 0.07144 0.04414 -2.12613 D8 -1.29274 -0.00127 -0.10988 0.02008 -0.08855 -1.38129 D9 2.05417 -0.00041 -0.07019 0.05194 -0.01791 2.03625 D10 1.01550 -0.00033 -0.12226 -0.04342 -0.16572 0.84978 D11 3.12461 -0.00042 -0.11555 -0.03935 -0.15494 2.96967 D12 -1.03669 -0.00041 -0.13252 -0.04631 -0.17884 -1.21553 D13 2.00063 0.00176 0.07125 -0.00574 0.06489 2.06552 D14 -2.17345 0.00168 0.07795 -0.00167 0.07567 -2.09778 D15 -0.05156 0.00168 0.06098 -0.00864 0.05177 0.00021 D16 -2.11306 -0.00137 -0.13918 -0.05338 -0.19195 -2.30500 D17 -0.00395 -0.00146 -0.13248 -0.04931 -0.18116 -0.18511 D18 2.11794 -0.00145 -0.14944 -0.05627 -0.20506 1.91288 D19 1.62528 0.00004 0.09239 -0.03374 0.05954 1.68482 D20 -0.02420 -0.00181 0.01696 -0.01363 0.00251 -0.02168 D21 -1.53075 0.00126 0.11106 -0.02254 0.08832 -1.44243 D22 2.00318 -0.00032 -0.01531 0.00063 -0.01596 1.98722 D23 -2.17156 -0.00073 -0.01376 0.00247 -0.01255 -2.18411 D24 -0.03802 -0.00043 -0.00703 -0.00285 -0.01117 -0.04919 D25 -1.09646 0.00063 0.02914 0.00727 0.03769 -1.05878 D26 1.01199 0.00022 0.03069 0.00911 0.04109 1.05308 D27 -3.13766 0.00052 0.03742 0.00379 0.04247 -3.09518 Item Value Threshold Converged? Maximum Force 0.004873 0.000450 NO RMS Force 0.001484 0.000300 NO Maximum Displacement 0.526427 0.001800 NO RMS Displacement 0.134257 0.001200 NO Predicted change in Energy=-2.402935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.567901 0.854504 -0.186404 2 8 0 -0.719867 1.479296 0.683731 3 7 0 1.426986 -1.370658 -0.617974 4 1 0 1.995493 -2.171698 -0.849207 5 6 0 -1.805887 -0.563702 0.218205 6 1 0 -2.055255 -0.604909 1.269602 7 1 0 -2.604114 -0.978460 -0.377068 8 1 0 -0.890529 -1.126453 0.059293 9 6 0 2.129858 -0.432210 0.295109 10 1 0 2.360667 -0.961576 1.211182 11 1 0 3.053230 -0.019831 -0.105668 12 1 0 1.451938 0.371201 0.536772 13 8 0 -2.012744 1.435649 -1.139866 14 1 0 1.189957 -0.835411 -1.646106 15 1 0 -0.573826 2.403171 0.429746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.366258 0.000000 3 N 3.755922 3.798111 0.000000 4 H 4.721758 4.801337 1.009126 0.000000 5 C 1.493872 2.360084 3.435381 4.263276 0.000000 6 H 2.118337 2.543701 4.034267 4.832467 1.081349 7 H 2.114202 3.273568 4.057292 4.775261 1.078675 8 H 2.107935 2.684953 2.426767 3.201099 1.086197 9 C 3.944732 3.453377 1.486080 2.086465 3.938692 10 H 4.548081 3.965570 2.094020 2.417220 4.301684 11 H 4.703810 4.136036 2.175283 2.510416 4.900174 12 H 3.142609 2.442582 2.090007 2.946647 3.404255 13 O 1.201959 2.235831 4.469840 5.400315 2.425809 14 H 3.548567 3.799136 1.183101 1.752028 3.539006 15 H 1.940668 0.969216 4.398039 5.400607 3.219481 6 7 8 9 10 6 H 0.000000 7 H 1.775474 0.000000 8 H 1.758818 1.774454 0.000000 9 C 4.300538 4.812556 3.108105 0.000000 10 H 4.430687 5.212664 3.453159 1.082908 0.000000 11 H 5.322621 5.744403 4.099396 1.087793 1.760858 12 H 3.713519 4.371297 2.821010 1.078631 1.748403 13 O 3.157723 2.599904 3.043306 4.765417 5.513695 14 H 4.368739 4.003235 2.705829 2.194152 3.090400 15 H 3.456664 4.025971 3.563113 3.920130 4.532484 11 12 13 14 15 11 H 0.000000 12 H 1.769116 0.000000 13 O 5.371413 3.993518 0.000000 14 H 2.551451 2.507888 3.958697 0.000000 15 H 4.394672 2.871250 2.338860 4.231844 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431196 -0.008125 0.026087 2 8 0 -0.935984 -1.167983 -0.499419 3 7 0 2.234478 0.723445 0.392951 4 1 0 3.099790 1.229390 0.509530 5 6 0 -0.970670 1.177741 -0.757042 6 1 0 -1.132593 1.002202 -1.811691 7 1 0 -1.508480 2.054429 -0.431895 8 1 0 0.094405 1.309744 -0.589669 9 6 0 2.457659 -0.653499 -0.119542 10 1 0 2.941727 -0.580036 -1.085446 11 1 0 3.069618 -1.280798 0.524894 12 1 0 1.494730 -1.117460 -0.264296 13 8 0 -2.130220 -0.022056 1.003776 14 1 0 1.737927 0.681559 1.465989 15 1 0 -1.243590 -1.939529 0.000057 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8642149 1.4885345 1.3675485 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 239.7853640610 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.40D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Lowest energy guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.003795 -0.000674 -0.003818 Ang= -0.62 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999748 0.021132 -0.007484 -0.000854 Ang= 2.57 deg. Keep R1 ints in memory in canonical form, NReq=4320466. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.206692373 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001992880 -0.000181745 0.000031328 2 8 0.001285246 0.000644900 0.001457488 3 7 -0.018537685 0.041346995 -0.081170289 4 1 -0.000456242 -0.000353759 0.000656248 5 6 0.001178253 -0.000541112 -0.000086730 6 1 0.000186709 0.000088534 0.000141659 7 1 0.000018502 0.000224208 -0.000083090 8 1 0.000367040 -0.000000889 0.000064527 9 6 -0.000079261 0.000733045 0.000704484 10 1 0.000085852 -0.000150341 0.000013894 11 1 -0.000214236 -0.000271517 -0.000178359 12 1 -0.000004358 -0.000317987 -0.000043766 13 8 -0.000441629 0.000233621 -0.001375594 14 1 0.018695342 -0.041211356 0.080011602 15 1 -0.000090653 -0.000242596 -0.000143400 ------------------------------------------------------------------- Cartesian Forces: Max 0.081170289 RMS 0.019497035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090467225 RMS 0.011322553 Search for a local minimum. Step number 46 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 43 46 DE= -1.51D-04 DEPred=-2.40D-04 R= 6.30D-01 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 4.2310D-01 6.1482D-01 Trust test= 6.30D-01 RLast= 2.05D-01 DXMaxT set to 4.23D-01 ITU= 1 -1 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 ITU= 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00014 0.00112 0.00227 0.00341 0.00686 Eigenvalues --- 0.01079 0.01696 0.03729 0.05596 0.06216 Eigenvalues --- 0.07027 0.07501 0.08267 0.10290 0.12107 Eigenvalues --- 0.14726 0.15220 0.16139 0.17231 0.17868 Eigenvalues --- 0.18625 0.19915 0.21827 0.23043 0.26780 Eigenvalues --- 0.33850 0.34792 0.35919 0.36151 0.36320 Eigenvalues --- 0.36804 0.37331 0.40262 0.42640 0.49056 Eigenvalues --- 0.54944 0.95317 1.084211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.02620117D-05 EMin= 1.43988110D-04 Quartic linear search produced a step of -0.16369. Iteration 1 RMS(Cart)= 0.01598182 RMS(Int)= 0.00023416 Iteration 2 RMS(Cart)= 0.00018422 RMS(Int)= 0.00007817 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00007817 Iteration 1 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58185 0.00176 0.00138 0.00233 0.00372 2.58557 R2 7.09766 -0.00074 0.00216 0.00445 0.00661 7.10428 R3 2.82301 -0.00005 -0.00010 0.00050 0.00040 2.82341 R4 2.27137 -0.00009 0.00026 0.00017 0.00043 2.27180 R5 1.83155 -0.00021 -0.00007 -0.00024 -0.00030 1.83125 R6 1.90697 -0.00013 -0.00036 -0.00030 -0.00066 1.90631 R7 2.80828 0.00020 -0.00174 -0.00073 -0.00247 2.80581 R8 2.23574 -0.09047 0.00000 0.00000 0.00000 2.23574 R9 2.04345 0.00009 -0.00011 0.00038 0.00026 2.04372 R10 2.03840 -0.00005 0.00001 -0.00029 -0.00028 2.03812 R11 2.05261 0.00030 0.00032 0.00008 0.00040 2.05301 R12 2.04640 0.00010 0.00009 0.00011 0.00020 2.04660 R13 2.05563 -0.00022 0.00000 0.00000 0.00000 2.05563 R14 2.03832 -0.00024 0.00014 -0.00047 -0.00033 2.03799 R15 7.48085 0.00045 0.00317 0.05759 0.06075 7.54160 A1 1.41939 0.00146 0.00290 -0.01391 -0.01093 1.40846 A2 1.93963 -0.00017 -0.00229 0.00083 -0.00158 1.93805 A3 2.11043 0.00034 0.00059 0.00039 0.00105 2.11148 A4 1.15460 -0.00039 -0.00572 -0.00541 -0.01111 1.14349 A5 2.08335 -0.00236 0.00253 0.01985 0.02236 2.10571 A6 2.23305 -0.00019 0.00170 -0.00121 0.00055 2.23360 A7 1.94179 -0.00036 -0.00121 -0.00206 -0.00327 1.93852 A8 2.81091 -0.00022 -0.00534 -0.00974 -0.01502 2.79589 A9 1.50316 -0.00010 0.00299 0.00534 0.00820 1.51136 A10 1.95585 0.00027 0.00247 0.00120 0.00351 1.95937 A11 1.91374 -0.00010 -0.00053 -0.00076 -0.00129 1.91244 A12 1.91076 -0.00024 -0.00033 -0.00176 -0.00209 1.90867 A13 1.89439 -0.00016 0.00127 0.00259 0.00386 1.89825 A14 1.92972 0.00024 0.00012 -0.00040 -0.00028 1.92944 A15 1.89320 0.00002 -0.00041 -0.00065 -0.00106 1.89214 A16 1.92162 0.00024 -0.00010 0.00104 0.00094 1.92256 A17 1.88796 -0.00003 -0.00043 -0.00033 -0.00077 1.88719 A18 1.99819 -0.00042 0.00041 -0.00054 -0.00013 1.99807 A19 1.88679 -0.00010 0.00080 0.00065 0.00145 1.88824 A20 1.89237 0.00016 -0.00015 -0.00007 -0.00022 1.89216 A21 1.88445 0.00011 -0.00093 -0.00021 -0.00114 1.88331 A22 1.91100 0.00030 0.00021 0.00050 0.00070 1.91170 A23 1.07543 -0.01056 -0.00229 -0.01703 -0.01925 1.05617 D1 2.10507 -0.00079 0.00407 0.00923 0.01328 2.11836 D2 -3.12794 -0.00040 -0.00003 -0.00470 -0.00471 -3.13265 D3 0.02578 0.00105 -0.00081 -0.00583 -0.00664 0.01914 D4 2.79528 -0.00069 -0.01078 0.00280 -0.00783 2.78745 D5 -0.07037 -0.00032 -0.01424 0.03217 0.01794 -0.05243 D6 0.73951 0.00019 -0.00867 -0.00843 -0.01710 0.72242 D7 -2.12613 0.00056 -0.01213 0.02094 0.00867 -2.11746 D8 -1.38129 0.00015 -0.00795 -0.00149 -0.00937 -1.39066 D9 2.03625 0.00053 -0.01140 0.02789 0.01639 2.05265 D10 0.84978 -0.00011 0.00216 0.01308 0.01524 0.86502 D11 2.96967 -0.00003 0.00176 0.01099 0.01276 2.98243 D12 -1.21553 0.00002 0.00221 0.01278 0.01499 -1.20053 D13 2.06552 0.00157 0.00393 -0.00773 -0.00383 2.06169 D14 -2.09778 0.00164 0.00353 -0.00982 -0.00631 -2.10409 D15 0.00021 0.00169 0.00398 -0.00803 -0.00408 -0.00386 D16 -2.30500 -0.00168 0.00299 0.01433 0.01734 -2.28766 D17 -0.18511 -0.00161 0.00260 0.01224 0.01486 -0.17025 D18 1.91288 -0.00156 0.00304 0.01403 0.01709 1.92997 D19 1.68482 -0.00126 0.00913 -0.01584 -0.00670 1.67813 D20 -0.02168 -0.00181 0.00305 -0.01105 -0.00803 -0.02971 D21 -1.44243 0.00046 0.00823 -0.01719 -0.00896 -1.45140 D22 1.98722 0.00002 -0.00051 -0.01118 -0.01190 1.97532 D23 -2.18411 -0.00007 -0.00076 -0.01186 -0.01282 -2.19693 D24 -0.04919 -0.00004 0.00039 -0.01110 -0.01091 -0.06010 D25 -1.05878 0.00022 -0.00022 0.00154 0.00152 -1.05725 D26 1.05308 0.00013 -0.00046 0.00086 0.00060 1.05368 D27 -3.09518 0.00016 0.00069 0.00161 0.00251 -3.09268 Item Value Threshold Converged? Maximum Force 0.002407 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.069387 0.001800 NO RMS Displacement 0.015937 0.001200 NO Predicted change in Energy=-4.115478D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578304 0.857048 -0.187075 2 8 0 -0.714557 1.483427 0.669447 3 7 0 1.423581 -1.364513 -0.619042 4 1 0 1.980145 -2.173886 -0.848790 5 6 0 -1.797062 -0.564798 0.216389 6 1 0 -2.038063 -0.609572 1.269732 7 1 0 -2.596687 -0.984717 -0.373090 8 1 0 -0.878272 -1.120356 0.050688 9 6 0 2.131399 -0.437466 0.299722 10 1 0 2.348977 -0.972084 1.216109 11 1 0 3.063019 -0.036817 -0.093797 12 1 0 1.462895 0.373983 0.539979 13 8 0 -2.049462 1.440190 -1.126867 14 1 0 1.199014 -0.819452 -1.644813 15 1 0 -0.578620 2.407926 0.412756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368225 0.000000 3 N 3.759421 3.787163 0.000000 4 H 4.720910 4.789823 1.008777 0.000000 5 C 1.494083 2.360573 3.421993 4.241588 0.000000 6 H 2.117697 2.548069 4.015020 4.804291 1.081488 7 H 2.112772 3.274299 4.045651 4.752663 1.078526 8 H 2.111091 2.681297 2.409705 3.176403 1.086406 9 C 3.959121 3.453403 1.484773 2.087370 3.931408 10 H 4.553920 3.964040 2.092400 2.417472 4.284269 11 H 4.727534 4.142918 2.174033 2.511911 4.898507 12 H 3.163993 2.447228 2.089796 2.947519 3.407836 13 O 1.202187 2.238434 4.492914 5.420019 2.426524 14 H 3.556564 3.784284 1.183101 1.754511 3.536296 15 H 1.940203 0.969055 4.393714 5.397387 3.218734 6 7 8 9 10 6 H 0.000000 7 H 1.775291 0.000000 8 H 1.758432 1.775088 0.000000 9 C 4.284268 4.806970 3.096204 0.000000 10 H 4.402319 5.194738 3.434432 1.083015 0.000000 11 H 5.311149 5.745328 4.090075 1.087793 1.760805 12 H 3.708993 4.377210 2.820198 1.078458 1.747624 13 O 3.153624 2.597655 3.052002 4.800037 5.536684 14 H 4.360881 4.006487 2.698218 2.190085 3.087164 15 H 3.459722 4.024944 3.559446 3.931061 4.543201 11 12 13 14 15 11 H 0.000000 12 H 1.769414 0.000000 13 O 5.420909 4.031355 0.000000 14 H 2.548075 2.503445 3.990845 0.000000 15 H 4.415303 2.884596 2.338873 4.220135 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436672 -0.007524 0.022647 2 8 0 -0.926744 -1.169879 -0.488180 3 7 0 2.232114 0.720088 0.401902 4 1 0 3.090104 1.238227 0.515991 5 6 0 -0.956620 1.175566 -0.753326 6 1 0 -1.106879 1.001058 -1.810012 7 1 0 -1.494458 2.054382 -0.434529 8 1 0 0.107411 1.302457 -0.574398 9 6 0 2.467398 -0.649695 -0.120483 10 1 0 2.944317 -0.563674 -1.089023 11 1 0 3.091402 -1.273684 0.515560 12 1 0 1.509723 -1.124549 -0.263464 13 8 0 -2.161579 -0.018602 0.981627 14 1 0 1.739761 0.661046 1.476067 15 1 0 -1.244234 -1.938117 0.009893 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9116242 1.4825803 1.3601144 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 239.7009513134 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.40D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000020 0.002181 -0.000075 Ang= 0.25 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320506. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.206757144 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001268410 -0.000204645 0.000731003 2 8 0.000332205 0.000246548 -0.000043133 3 7 -0.018319785 0.042608645 -0.081360674 4 1 -0.000147678 -0.000245648 0.000431553 5 6 0.000925123 -0.000463737 -0.000183037 6 1 0.000107820 0.000082302 0.000165271 7 1 -0.000124439 0.000015034 -0.000027524 8 1 0.000291131 0.000427194 -0.000048570 9 6 0.000577714 0.000390046 0.001601071 10 1 0.000225456 -0.000039995 0.000061860 11 1 -0.000224624 -0.000186315 -0.000156050 12 1 -0.000223329 -0.000232484 -0.000253474 13 8 0.000117463 0.000091334 -0.000639676 14 1 0.017704717 -0.042574667 0.079613480 15 1 0.000026636 0.000086387 0.000107901 ------------------------------------------------------------------- Cartesian Forces: Max 0.081360674 RMS 0.019574889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090496139 RMS 0.011314799 Search for a local minimum. Step number 47 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 46 47 DE= -6.48D-05 DEPred=-4.12D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 9.32D-02 DXNew= 7.1157D-01 2.7973D-01 Trust test= 1.57D+00 RLast= 9.32D-02 DXMaxT set to 4.23D-01 ITU= 1 1 -1 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 ITU= 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00013 0.00109 0.00225 0.00282 0.00601 Eigenvalues --- 0.01082 0.01749 0.03386 0.04189 0.05895 Eigenvalues --- 0.06340 0.07380 0.08242 0.09727 0.11745 Eigenvalues --- 0.14724 0.15071 0.16126 0.17319 0.17773 Eigenvalues --- 0.18664 0.20403 0.21490 0.24076 0.25984 Eigenvalues --- 0.33518 0.34315 0.35600 0.36008 0.36168 Eigenvalues --- 0.36656 0.37120 0.40775 0.43345 0.49164 Eigenvalues --- 0.55137 0.97289 1.157971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 RFO step: Lambda=-2.94760027D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.33512 -1.33512 Maximum step size ( 0.423) exceeded in Quadratic search. -- Step size scaled by 0.721 Iteration 1 RMS(Cart)= 0.06057199 RMS(Int)= 0.02174606 Iteration 2 RMS(Cart)= 0.02214436 RMS(Int)= 0.00106663 Iteration 3 RMS(Cart)= 0.00085083 RMS(Int)= 0.00056722 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00056722 Iteration 1 RMS(Cart)= 0.00000978 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58557 0.00042 0.00358 0.00064 0.00422 2.58979 R2 7.10428 -0.00096 0.00637 0.11809 0.12448 7.22876 R3 2.82341 -0.00026 0.00038 -0.00041 -0.00003 2.82338 R4 2.27180 -0.00104 0.00042 -0.00070 -0.00021 2.27160 R5 1.83125 0.00006 -0.00029 -0.00025 -0.00054 1.83071 R6 1.90631 0.00002 -0.00064 -0.00058 -0.00121 1.90510 R7 2.80581 0.00090 -0.00238 0.00004 -0.00234 2.80347 R8 2.23574 -0.09050 0.00000 0.00000 0.00000 2.23574 R9 2.04372 0.00013 0.00025 0.00147 0.00172 2.04544 R10 2.03812 0.00010 -0.00027 -0.00046 -0.00073 2.03739 R11 2.05301 0.00004 0.00038 0.00004 0.00042 2.05343 R12 2.04660 0.00012 0.00019 0.00012 0.00031 2.04691 R13 2.05563 -0.00020 0.00000 0.00002 0.00002 2.05565 R14 2.03799 -0.00009 -0.00032 0.00032 0.00000 2.03799 R15 7.54160 0.00078 0.05849 0.31722 0.37569 7.91729 A1 1.40846 0.00095 -0.01052 -0.04291 -0.05229 1.35617 A2 1.93805 0.00016 -0.00152 -0.00122 -0.00469 1.93336 A3 2.11148 0.00006 0.00101 -0.00246 -0.00049 2.11099 A4 1.14349 0.00057 -0.01070 -0.03263 -0.04258 1.10091 A5 2.10571 -0.00261 0.02153 0.07635 0.09720 2.20290 A6 2.23360 -0.00023 0.00053 0.00371 0.00521 2.23882 A7 1.93852 0.00020 -0.00315 -0.00078 -0.00393 1.93458 A8 2.79589 -0.00010 -0.01446 -0.00560 -0.02011 2.77578 A9 1.51136 0.00012 0.00789 -0.00116 0.00579 1.51715 A10 1.95937 -0.00008 0.00338 -0.00027 0.00203 1.96140 A11 1.91244 -0.00005 -0.00124 -0.00289 -0.00414 1.90830 A12 1.90867 0.00013 -0.00201 -0.00083 -0.00286 1.90581 A13 1.89825 -0.00075 0.00372 0.00427 0.00799 1.90625 A14 1.92944 0.00008 -0.00027 -0.00115 -0.00144 1.92799 A15 1.89214 0.00023 -0.00102 -0.00382 -0.00483 1.88731 A16 1.92256 0.00034 0.00091 0.00447 0.00537 1.92793 A17 1.88719 0.00030 -0.00074 0.00038 -0.00036 1.88683 A18 1.99807 -0.00034 -0.00012 -0.00069 -0.00081 1.99725 A19 1.88824 -0.00052 0.00139 -0.00066 0.00074 1.88897 A20 1.89216 0.00004 -0.00021 -0.00014 -0.00035 1.89181 A21 1.88331 0.00022 -0.00110 0.00173 0.00063 1.88394 A22 1.91170 0.00034 0.00068 -0.00045 0.00022 1.91193 A23 1.05617 -0.00998 -0.01854 -0.06423 -0.08213 0.97405 D1 2.11836 -0.00116 0.01279 0.05896 0.07199 2.19035 D2 -3.13265 -0.00006 -0.00454 -0.00152 -0.00607 -3.13872 D3 0.01914 0.00133 -0.00639 -0.00482 -0.01146 0.00768 D4 2.78745 -0.00032 -0.00754 -0.00282 -0.00873 2.77872 D5 -0.05243 0.00026 0.01727 0.05904 0.07734 0.02491 D6 0.72242 0.00031 -0.01646 -0.04145 -0.05880 0.66361 D7 -2.11746 0.00089 0.00835 0.02042 0.02727 -2.09020 D8 -1.39066 -0.00011 -0.00902 -0.01886 -0.02770 -1.41836 D9 2.05265 0.00047 0.01579 0.04301 0.05836 2.11101 D10 0.86502 -0.00010 0.01468 0.04503 0.05963 0.92465 D11 2.98243 0.00006 0.01228 0.04128 0.05349 3.03592 D12 -1.20053 0.00009 0.01444 0.04882 0.06319 -1.13734 D13 2.06169 0.00132 -0.00368 -0.02707 -0.03090 2.03079 D14 -2.10409 0.00147 -0.00608 -0.03082 -0.03704 -2.14113 D15 -0.00386 0.00151 -0.00392 -0.02328 -0.02734 -0.03120 D16 -2.28766 -0.00160 0.01670 0.04857 0.06547 -2.22219 D17 -0.17025 -0.00145 0.01430 0.04482 0.05933 -0.11092 D18 1.92997 -0.00142 0.01646 0.05235 0.06903 1.99900 D19 1.67813 -0.00035 -0.00645 -0.02105 -0.02725 1.65088 D20 -0.02971 0.00012 -0.00773 -0.01394 -0.02195 -0.05166 D21 -1.45140 0.00129 -0.00863 -0.02492 -0.03359 -1.48499 D22 1.97532 -0.00001 -0.01145 -0.02749 -0.03965 1.93566 D23 -2.19693 0.00003 -0.01234 -0.02784 -0.04089 -2.23782 D24 -0.06010 -0.00016 -0.01051 -0.02939 -0.04060 -0.10071 D25 -1.05725 0.00022 0.00147 -0.00404 -0.00187 -1.05912 D26 1.05368 0.00026 0.00058 -0.00440 -0.00311 1.05057 D27 -3.09268 0.00008 0.00241 -0.00594 -0.00282 -3.09549 Item Value Threshold Converged? Maximum Force 0.001286 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.292689 0.001800 NO RMS Displacement 0.061004 0.001200 NO Predicted change in Energy=-1.019572D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.629576 0.876286 -0.180668 2 8 0 -0.695923 1.498883 0.605984 3 7 0 1.438046 -1.364693 -0.628542 4 1 0 1.979784 -2.186777 -0.845414 5 6 0 -1.777661 -0.558798 0.207718 6 1 0 -1.972074 -0.624260 1.270500 7 1 0 -2.589383 -0.995446 -0.351592 8 1 0 -0.848599 -1.083049 0.000913 9 6 0 2.137294 -0.460774 0.317426 10 1 0 2.309221 -1.004808 1.238159 11 1 0 3.092435 -0.084561 -0.042420 12 1 0 1.483233 0.367778 0.538286 13 8 0 -2.204346 1.475575 -1.049853 14 1 0 1.256501 -0.806638 -1.655841 15 1 0 -0.600948 2.430197 0.356693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.370458 0.000000 3 N 3.825294 3.778617 0.000000 4 H 4.780347 4.780173 1.008135 0.000000 5 C 1.494067 2.358564 3.419001 4.228214 0.000000 6 H 2.115380 2.564738 3.972848 4.747181 1.082399 7 H 2.110409 3.274725 4.053791 4.747674 1.078138 8 H 2.117048 2.656275 2.388363 3.151862 1.086630 9 C 4.028044 3.456970 1.483534 2.087126 3.917718 10 H 4.589739 3.962197 2.091180 2.418027 4.238318 11 H 4.820760 4.156847 2.172390 2.510399 4.899521 12 H 3.234973 2.456156 2.089254 2.947361 3.406060 13 O 1.202078 2.240018 4.638065 5.564312 2.429448 14 H 3.652096 3.774022 1.183101 1.756336 3.569372 15 H 1.939451 0.968767 4.419204 5.424176 3.215732 6 7 8 9 10 6 H 0.000000 7 H 1.774832 0.000000 8 H 1.756284 1.778275 0.000000 9 C 4.221609 4.803638 3.066425 0.000000 10 H 4.298296 5.150118 3.392451 1.083180 0.000000 11 H 5.259685 5.762669 4.065784 1.087805 1.760727 12 H 3.668708 4.385938 2.798411 1.078459 1.748162 13 O 3.138040 2.596491 3.080376 4.946589 5.635564 14 H 4.361242 4.065407 2.693080 2.188425 3.085892 15 H 3.470553 4.023751 3.539888 3.982113 4.587518 11 12 13 14 15 11 H 0.000000 12 H 1.769565 0.000000 13 O 5.612917 4.165050 0.000000 14 H 2.548564 2.498970 4.189651 0.000000 15 H 4.486020 2.937747 2.336784 4.239989 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.469837 -0.003120 0.011613 2 8 0 -0.899653 -1.166927 -0.434032 3 7 0 2.265429 0.706109 0.433111 4 1 0 3.117265 1.234906 0.538401 5 6 0 -0.917358 1.173569 -0.724869 6 1 0 -1.013360 1.007040 -1.790063 7 1 0 -1.456362 2.060129 -0.431835 8 1 0 0.139092 1.277122 -0.492587 9 6 0 2.504401 -0.641934 -0.138329 10 1 0 2.948694 -0.518203 -1.118418 11 1 0 3.158956 -1.273858 0.457950 12 1 0 1.550385 -1.128620 -0.265075 13 8 0 -2.293894 -0.013932 0.886716 14 1 0 1.801548 0.605357 1.516804 15 1 0 -1.259069 -1.930859 0.041088 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1336403 1.4397743 1.3138795 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 238.9759582914 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.40D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.002377 0.006502 0.001134 Ang= -0.80 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320462. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.206883723 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000459600 0.000028340 0.002086603 2 8 -0.000617987 -0.000027331 -0.001362286 3 7 -0.015712746 0.043959721 -0.081717905 4 1 0.000162461 -0.000505817 0.000120066 5 6 0.000480603 -0.000274200 -0.000433625 6 1 -0.000042977 0.000060203 -0.000053527 7 1 -0.000318176 -0.000495698 0.000080570 8 1 -0.000007273 0.000744307 -0.000175393 9 6 0.000971972 0.000465420 0.002099293 10 1 0.000242769 0.000073099 0.000062280 11 1 -0.000190213 -0.000090799 -0.000118768 12 1 -0.000378506 -0.000208214 -0.000339806 13 8 0.000275040 -0.000364891 -0.000409385 14 1 0.014456767 -0.043897811 0.079747173 15 1 0.000218668 0.000533671 0.000414710 ------------------------------------------------------------------- Cartesian Forces: Max 0.081717905 RMS 0.019645871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090776571 RMS 0.011344709 Search for a local minimum. Step number 48 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 46 47 48 DE= -1.27D-04 DEPred=-1.02D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.81D-01 DXNew= 7.1157D-01 1.4424D+00 Trust test= 1.24D+00 RLast= 4.81D-01 DXMaxT set to 7.12D-01 ITU= 1 1 1 -1 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= -1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00017 0.00095 0.00186 0.00251 0.00539 Eigenvalues --- 0.01136 0.01701 0.03361 0.03926 0.05914 Eigenvalues --- 0.06316 0.07334 0.08238 0.09440 0.11969 Eigenvalues --- 0.14840 0.15094 0.16132 0.17448 0.17865 Eigenvalues --- 0.18653 0.20541 0.20780 0.24577 0.26051 Eigenvalues --- 0.33204 0.34338 0.35568 0.36009 0.36171 Eigenvalues --- 0.36897 0.37299 0.40680 0.43535 0.49509 Eigenvalues --- 0.55418 0.96899 1.166551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 RFO step: Lambda=-3.00167488D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.91808 -0.93847 0.02039 Iteration 1 RMS(Cart)= 0.10448758 RMS(Int)= 0.00463221 Iteration 2 RMS(Cart)= 0.00571109 RMS(Int)= 0.00117588 Iteration 3 RMS(Cart)= 0.00001698 RMS(Int)= 0.00117583 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00117583 Iteration 1 RMS(Cart)= 0.00002514 RMS(Int)= 0.00000306 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58979 -0.00059 0.00380 -0.00481 -0.00101 2.58878 R2 7.22876 -0.00117 0.11415 -0.14987 -0.03578 7.19298 R3 2.82338 -0.00020 -0.00004 -0.00041 -0.00045 2.82293 R4 2.27160 -0.00148 -0.00020 -0.00094 -0.00133 2.27027 R5 1.83071 0.00043 -0.00049 0.00077 0.00028 1.83099 R6 1.90510 0.00047 -0.00110 0.00083 -0.00027 1.90483 R7 2.80347 0.00154 -0.00210 0.00503 0.00293 2.80640 R8 2.23574 -0.09078 0.00000 0.00000 0.00000 2.23574 R9 2.04544 -0.00005 0.00157 -0.00090 0.00067 2.04611 R10 2.03739 0.00040 -0.00067 0.00123 0.00057 2.03795 R11 2.05343 -0.00033 0.00038 -0.00113 -0.00075 2.05268 R12 2.04691 0.00005 0.00028 -0.00062 -0.00034 2.04657 R13 2.05565 -0.00016 0.00002 -0.00010 -0.00008 2.05558 R14 2.03799 0.00000 0.00001 0.00024 0.00025 2.03824 R15 7.91729 0.00089 0.34368 -0.20004 0.14368 8.06097 A1 1.35617 0.00073 -0.04779 0.01586 -0.03027 1.32590 A2 1.93336 0.00082 -0.00427 0.00938 0.00281 1.93617 A3 2.11099 -0.00014 -0.00047 -0.00256 -0.00181 2.10919 A4 1.10091 0.00127 -0.03887 0.01269 -0.02456 1.07635 A5 2.20290 -0.00270 0.08878 -0.03214 0.05507 2.25798 A6 2.23882 -0.00068 0.00478 -0.00686 -0.00103 2.23779 A7 1.93458 0.00093 -0.00354 0.00644 0.00290 1.93749 A8 2.77578 0.00008 -0.01816 -0.03193 -0.04969 2.72610 A9 1.51715 -0.00019 0.00515 0.02211 0.02397 1.54112 A10 1.96140 0.00003 0.00179 0.00058 -0.00158 1.95981 A11 1.90830 -0.00004 -0.00378 0.00337 -0.00042 1.90789 A12 1.90581 0.00082 -0.00258 0.00491 0.00231 1.90812 A13 1.90625 -0.00113 0.00726 -0.01057 -0.00331 1.90293 A14 1.92799 -0.00025 -0.00132 -0.00077 -0.00211 1.92588 A15 1.88731 0.00040 -0.00441 0.00483 0.00042 1.88773 A16 1.92793 0.00018 0.00491 -0.00188 0.00302 1.93095 A17 1.88683 0.00047 -0.00032 0.00351 0.00320 1.89003 A18 1.99725 -0.00018 -0.00074 -0.00066 -0.00141 1.99584 A19 1.88897 -0.00081 0.00065 -0.00730 -0.00666 1.88231 A20 1.89181 -0.00004 -0.00032 0.00127 0.00095 1.89276 A21 1.88394 0.00023 0.00061 0.00409 0.00470 1.88864 A22 1.91193 0.00036 0.00019 -0.00049 -0.00032 1.91161 A23 0.97405 -0.00918 -0.07501 0.02352 -0.05312 0.92093 D1 2.19035 -0.00129 0.06582 -0.01379 0.05197 2.24232 D2 -3.13872 0.00024 -0.00547 0.00618 0.00078 -3.13794 D3 0.00768 0.00148 -0.01038 0.01521 0.00481 0.01249 D4 2.77872 -0.00004 -0.00786 0.06487 0.05966 2.83837 D5 0.02491 0.00053 0.07064 0.11075 0.18184 0.20675 D6 0.66361 0.00017 -0.05364 0.07174 0.01785 0.68146 D7 -2.09020 0.00074 0.02486 0.11762 0.14003 -1.95016 D8 -1.41836 -0.00014 -0.02524 0.06777 0.04342 -1.37494 D9 2.11101 0.00043 0.05325 0.11366 0.16561 2.27663 D10 0.92465 -0.00009 0.05444 -0.05883 -0.00449 0.92016 D11 3.03592 0.00009 0.04885 -0.05467 -0.00591 3.03001 D12 -1.13734 0.00011 0.05771 -0.06045 -0.00283 -1.14018 D13 2.03079 0.00111 -0.02829 -0.03654 -0.06477 1.96602 D14 -2.14113 0.00128 -0.03387 -0.03238 -0.06619 -2.20731 D15 -0.03120 0.00131 -0.02502 -0.03816 -0.06311 -0.09431 D16 -2.22219 -0.00145 0.05975 -0.06868 -0.00891 -2.23109 D17 -0.11092 -0.00127 0.05417 -0.06452 -0.01032 -0.12125 D18 1.99900 -0.00124 0.06302 -0.07030 -0.00725 1.99176 D19 1.65088 0.00006 -0.02488 -0.04132 -0.06592 1.58496 D20 -0.05166 0.00104 -0.01999 -0.03925 -0.05928 -0.11094 D21 -1.48499 0.00154 -0.03066 -0.03061 -0.06113 -1.54612 D22 1.93566 -0.00004 -0.03616 -0.02436 -0.06273 1.87294 D23 -2.23782 0.00013 -0.03728 -0.02062 -0.06011 -2.29794 D24 -0.10071 -0.00014 -0.03705 -0.02717 -0.06641 -0.16712 D25 -1.05912 0.00014 -0.00175 0.00461 0.00506 -1.05406 D26 1.05057 0.00031 -0.00287 0.00835 0.00768 1.05825 D27 -3.09549 0.00004 -0.00264 0.00180 0.00137 -3.09412 Item Value Threshold Converged? Maximum Force 0.001536 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 0.312420 0.001800 NO RMS Displacement 0.106486 0.001200 NO Predicted change in Energy=-1.740349D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.654674 0.871078 -0.191233 2 8 0 -0.666865 1.534089 0.487988 3 7 0 1.426570 -1.308944 -0.683004 4 1 0 1.935330 -2.148350 -0.912363 5 6 0 -1.724296 -0.560242 0.230675 6 1 0 -1.806748 -0.612118 1.309038 7 1 0 -2.577901 -1.028073 -0.233565 8 1 0 -0.806332 -1.061154 -0.063145 9 6 0 2.107227 -0.506328 0.364846 10 1 0 2.186662 -1.112166 1.259015 11 1 0 3.102849 -0.163881 0.091535 12 1 0 1.482210 0.343874 0.588151 13 8 0 -2.325922 1.437840 -1.010690 14 1 0 1.322801 -0.670161 -1.673415 15 1 0 -0.622907 2.463450 0.217514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369923 0.000000 3 N 3.806363 3.719749 0.000000 4 H 4.746062 4.721521 1.007991 0.000000 5 C 1.493831 2.360211 3.365014 4.149877 0.000000 6 H 2.115138 2.565085 3.861107 4.614952 1.082754 7 H 2.112088 3.276793 4.039390 4.699472 1.078437 8 H 2.114145 2.656781 2.330552 3.069181 1.086232 9 C 4.044548 3.445875 1.485084 2.087354 3.834250 10 H 4.559861 3.967337 2.094731 2.419034 4.081383 11 H 4.876999 4.153435 2.172784 2.511778 4.845388 12 H 3.274969 2.458693 2.085842 2.944153 3.350655 13 O 1.201376 2.237804 4.661909 5.570341 2.428019 14 H 3.665738 3.672758 1.183101 1.771846 3.594780 15 H 1.940944 0.968916 4.386599 5.393505 3.218065 6 7 8 9 10 6 H 0.000000 7 H 1.774069 0.000000 8 H 1.756518 1.780055 0.000000 9 C 4.027641 4.751919 2.996637 0.000000 10 H 4.024907 4.993588 3.272418 1.083000 0.000000 11 H 5.078127 5.755296 4.013816 1.087764 1.761151 12 H 3.500120 4.363709 2.763279 1.078589 1.751103 13 O 3.138950 2.597720 3.074405 5.032365 5.658401 14 H 4.323480 4.173337 2.697971 2.190131 3.088814 15 H 3.471602 4.026935 3.540515 4.036697 4.665129 11 12 13 14 15 11 H 0.000000 12 H 1.769438 0.000000 13 O 5.766451 4.272578 0.000000 14 H 2.557330 2.483618 4.265683 0.000000 15 H 4.560701 3.010231 2.336796 4.144986 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.476249 0.000927 -0.003237 2 8 0 -0.874628 -1.180087 -0.349571 3 7 0 2.234720 0.667775 0.518701 4 1 0 3.061927 1.229807 0.644768 5 6 0 -0.853677 1.149577 -0.727489 6 1 0 -0.847820 0.942092 -1.790161 7 1 0 -1.415993 2.046978 -0.523778 8 1 0 0.175621 1.259806 -0.398406 9 6 0 2.518639 -0.598219 -0.203880 10 1 0 2.914888 -0.350446 -1.180856 11 1 0 3.227200 -1.252576 0.299101 12 1 0 1.583251 -1.117382 -0.341264 13 8 0 -2.374296 0.024079 0.794434 14 1 0 1.796793 0.427943 1.591281 15 1 0 -1.279794 -1.926293 0.117137 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3416008 1.4356712 1.3124147 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 239.4202969586 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.39D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.001796 0.006691 0.000715 Ang= -0.80 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320468. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.206987507 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000857420 -0.000414532 0.001794834 2 8 -0.000156326 -0.000241076 -0.000170964 3 7 -0.009041273 0.050501600 -0.075923952 4 1 0.000011792 0.000453904 -0.002061536 5 6 -0.000276245 0.000225236 0.000180849 6 1 0.000135095 -0.000007157 -0.000190876 7 1 -0.000077648 -0.000145074 -0.000096848 8 1 0.000270918 0.000281647 0.000138688 9 6 -0.000189216 0.000809515 0.000656537 10 1 0.000070056 -0.000088239 0.000032631 11 1 -0.000135222 -0.000147302 -0.000097552 12 1 -0.000016048 -0.000020392 0.000145515 13 8 -0.000935841 0.000488380 -0.001411101 14 1 0.009382295 -0.051808150 0.076889606 15 1 0.000100242 0.000111639 0.000114169 ------------------------------------------------------------------- Cartesian Forces: Max 0.076889606 RMS 0.019490279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091381514 RMS 0.011434446 Search for a local minimum. Step number 49 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 48 49 DE= -1.04D-04 DEPred=-1.74D-04 R= 5.96D-01 TightC=F SS= 1.41D+00 RLast= 3.97D-01 DXNew= 1.1967D+00 1.1909D+00 Trust test= 5.96D-01 RLast= 3.97D-01 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 -1 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 -1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00016 0.00084 0.00238 0.00386 0.00543 Eigenvalues --- 0.01147 0.01687 0.03587 0.03909 0.05897 Eigenvalues --- 0.06316 0.07364 0.08245 0.09415 0.11962 Eigenvalues --- 0.14974 0.15120 0.16246 0.17455 0.17847 Eigenvalues --- 0.18861 0.19838 0.20558 0.24040 0.26132 Eigenvalues --- 0.33080 0.34379 0.35551 0.36003 0.36173 Eigenvalues --- 0.36809 0.37203 0.41035 0.43536 0.49394 Eigenvalues --- 0.55386 0.96911 1.205631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 RFO step: Lambda=-3.19557983D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.63841 1.68608 -3.01108 1.68660 Iteration 1 RMS(Cart)= 0.05633748 RMS(Int)= 0.02718465 Iteration 2 RMS(Cart)= 0.02486023 RMS(Int)= 0.00283814 Iteration 3 RMS(Cart)= 0.00231667 RMS(Int)= 0.00122603 Iteration 4 RMS(Cart)= 0.00000755 RMS(Int)= 0.00122600 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122600 Iteration 1 RMS(Cart)= 0.00003636 RMS(Int)= 0.00000425 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58878 -0.00013 -0.00031 -0.00060 -0.00091 2.58787 R2 7.19298 -0.00219 0.16666 0.03258 0.19932 7.39230 R3 2.82293 -0.00033 -0.00055 0.00062 0.00007 2.82300 R4 2.27027 -0.00048 -0.00052 0.00096 0.00069 2.27096 R5 1.83099 0.00008 -0.00031 0.00040 0.00009 1.83108 R6 1.90483 0.00010 -0.00040 0.00127 0.00087 1.90570 R7 2.80640 0.00070 0.00001 0.00276 0.00276 2.80916 R8 2.23574 -0.09138 0.00000 0.00000 0.00000 2.23574 R9 2.04611 -0.00020 0.00159 -0.00055 0.00104 2.04715 R10 2.03795 0.00017 -0.00070 0.00031 -0.00039 2.03756 R11 2.05268 0.00006 0.00017 -0.00003 0.00014 2.05282 R12 2.04657 0.00008 0.00020 -0.00017 0.00003 2.04660 R13 2.05558 -0.00015 0.00006 -0.00002 0.00004 2.05562 R14 2.03824 0.00002 0.00046 -0.00074 -0.00027 2.03797 R15 8.06097 0.00233 0.34318 0.07401 0.41714 8.47811 A1 1.32590 -0.00071 -0.03988 -0.00508 -0.04164 1.28426 A2 1.93617 0.00048 -0.00456 0.00341 -0.00581 1.93036 A3 2.10919 0.00044 -0.00176 0.00029 0.00074 2.10993 A4 1.07635 0.00319 -0.02878 -0.01654 -0.04307 1.03327 A5 2.25798 -0.00336 0.07112 0.02208 0.09138 2.34936 A6 2.23779 -0.00093 0.00635 -0.00373 0.00509 2.24288 A7 1.93749 0.00030 -0.00073 0.00325 0.00252 1.94000 A8 2.72610 0.00015 0.01666 0.01895 0.03454 2.76064 A9 1.54112 -0.00068 -0.01483 -0.01485 -0.03073 1.51039 A10 1.95981 0.00059 -0.00266 0.00833 0.00463 1.96444 A11 1.90789 0.00004 -0.00316 0.00004 -0.00311 1.90478 A12 1.90812 0.00022 -0.00110 0.00222 0.00110 1.90921 A13 1.90293 -0.00047 0.00527 0.00224 0.00748 1.91042 A14 1.92588 0.00001 -0.00067 -0.00227 -0.00293 1.92295 A15 1.88773 0.00002 -0.00477 -0.00150 -0.00626 1.88147 A16 1.93095 0.00018 0.00443 -0.00071 0.00367 1.93461 A17 1.89003 -0.00003 -0.00034 -0.00092 -0.00126 1.88877 A18 1.99584 -0.00027 -0.00035 -0.00075 -0.00111 1.99474 A19 1.88231 0.00020 0.00094 0.00031 0.00125 1.88356 A20 1.89276 0.00005 -0.00044 -0.00017 -0.00060 1.89215 A21 1.88864 -0.00004 0.00106 0.00091 0.00198 1.89062 A22 1.91161 0.00009 -0.00077 0.00070 -0.00008 1.91153 A23 0.92093 -0.00796 -0.05710 -0.02264 -0.07726 0.84367 D1 2.24232 -0.00246 0.05416 0.02492 0.07980 2.32212 D2 -3.13794 0.00071 -0.00037 -0.00113 -0.00145 -3.13940 D3 0.01249 0.00182 -0.00571 0.00182 -0.00464 0.00785 D4 2.83837 0.00037 -0.01994 0.10475 0.08775 2.92613 D5 0.20675 0.00012 0.00642 0.05816 0.06746 0.27422 D6 0.68146 0.00127 -0.05550 0.08527 0.02703 0.70849 D7 -1.95016 0.00102 -0.02914 0.03868 0.00674 -1.94342 D8 -1.37494 -0.00016 -0.03659 0.10467 0.06796 -1.30698 D9 2.27663 -0.00041 -0.01023 0.05808 0.04767 2.32429 D10 0.92016 -0.00003 0.05490 0.01081 0.06548 0.98564 D11 3.03001 0.00015 0.05147 0.00942 0.06064 3.09065 D12 -1.14018 0.00021 0.05943 0.01129 0.07050 -1.06967 D13 1.96602 0.00101 -0.01105 -0.01146 -0.02290 1.94313 D14 -2.20731 0.00118 -0.01447 -0.01285 -0.02773 -2.23504 D15 -0.09431 0.00124 -0.00652 -0.01098 -0.01787 -0.11219 D16 -2.23109 -0.00123 0.06068 0.00763 0.06894 -2.16216 D17 -0.12125 -0.00106 0.05726 0.00624 0.06410 -0.05714 D18 1.99176 -0.00100 0.06522 0.00811 0.07396 2.06572 D19 1.58496 0.00136 -0.00096 -0.01020 -0.01063 1.57432 D20 -0.11094 0.00438 0.00590 -0.01855 -0.01339 -0.12433 D21 -1.54612 0.00267 -0.00727 -0.00675 -0.01438 -1.56050 D22 1.87294 0.00018 -0.00978 0.01541 0.00574 1.87868 D23 -2.29794 0.00004 -0.01081 0.01403 0.00333 -2.29461 D24 -0.16712 0.00013 -0.01136 0.01466 0.00341 -0.16371 D25 -1.05406 0.00006 -0.00688 -0.01136 -0.01834 -1.07240 D26 1.05825 -0.00008 -0.00791 -0.01274 -0.02075 1.03750 D27 -3.09412 0.00001 -0.00846 -0.01211 -0.02067 -3.11479 Item Value Threshold Converged? Maximum Force 0.002977 0.000450 NO RMS Force 0.000719 0.000300 NO Maximum Displacement 0.239313 0.001800 NO RMS Displacement 0.058996 0.001200 NO Predicted change in Energy=-1.040914D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.701301 0.899219 -0.174835 2 8 0 -0.660377 1.554748 0.426933 3 7 0 1.462139 -1.344165 -0.687034 4 1 0 2.000400 -2.163731 -0.922755 5 6 0 -1.713410 -0.541619 0.219481 6 1 0 -1.760444 -0.613883 1.299351 7 1 0 -2.568487 -1.026755 -0.223313 8 1 0 -0.790267 -1.013384 -0.105027 9 6 0 2.101789 -0.529068 0.378930 10 1 0 2.174790 -1.137044 1.272215 11 1 0 3.096010 -0.165659 0.128463 12 1 0 1.454883 0.307562 0.590133 13 8 0 -2.452561 1.479656 -0.911639 14 1 0 1.380968 -0.718056 -1.687597 15 1 0 -0.646127 2.491094 0.178043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369440 0.000000 3 N 3.911837 3.761608 0.000000 4 H 4.862472 4.767440 1.008453 0.000000 5 C 1.493869 2.355136 3.398523 4.210503 0.000000 6 H 2.113339 2.583451 3.855395 4.635054 1.083306 7 H 2.112756 3.275342 4.069611 4.759901 1.078231 8 H 2.119648 2.625863 2.349783 3.127267 1.086306 9 C 4.100018 3.460369 1.486545 2.092078 3.818550 10 H 4.611334 3.999802 2.095096 2.429484 4.071962 11 H 4.923429 4.142382 2.173350 2.509525 4.824951 12 H 3.301020 2.460982 2.087921 2.948510 3.300995 13 O 1.201740 2.238155 4.832110 5.753543 2.431322 14 H 3.795314 3.715369 1.183101 1.748902 3.639128 15 H 1.942159 0.968965 4.461205 5.466558 3.215300 6 7 8 9 10 6 H 0.000000 7 H 1.772542 0.000000 8 H 1.753032 1.782200 0.000000 9 C 3.971298 4.735174 2.971997 0.000000 10 H 3.969949 4.974680 3.271643 1.083015 0.000000 11 H 5.015678 5.740363 3.984508 1.087785 1.760796 12 H 3.419119 4.316203 2.696080 1.078445 1.752253 13 O 3.122565 2.601794 3.103078 5.142241 5.747061 14 H 4.336032 4.223460 2.702963 2.196778 3.092926 15 H 3.484238 4.028873 3.518845 4.088126 4.724211 11 12 13 14 15 11 H 0.000000 12 H 1.769287 0.000000 13 O 5.880095 4.347095 0.000000 14 H 2.558239 2.499082 4.486423 0.000000 15 H 4.589596 3.058083 2.339576 4.229464 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512131 0.008234 -0.005778 2 8 0 -0.876964 -1.171866 -0.287368 3 7 0 2.309058 0.655067 0.525817 4 1 0 3.158782 1.178817 0.669461 5 6 0 -0.827615 1.148839 -0.685559 6 1 0 -0.787937 0.955326 -1.750702 7 1 0 -1.372235 2.059276 -0.493009 8 1 0 0.193773 1.225499 -0.323687 9 6 0 2.535757 -0.602047 -0.234504 10 1 0 2.925155 -0.341643 -1.210967 11 1 0 3.230030 -1.292537 0.239293 12 1 0 1.581186 -1.085769 -0.368108 13 8 0 -2.479488 0.033494 0.706795 14 1 0 1.899246 0.410211 1.608326 15 1 0 -1.315860 -1.917829 0.148295 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5708134 1.3867897 1.2633394 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 238.4407694789 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.40D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.001965 0.002016 0.003817 Ang= -0.54 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320408. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.207009774 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001212511 -0.000016803 0.001070282 2 8 0.000189602 0.000378743 0.000021163 3 7 -0.006834111 0.048579190 -0.079571938 4 1 0.000218353 -0.000814912 0.001374576 5 6 -0.000203206 -0.000028804 -0.000139831 6 1 -0.000039312 0.000063097 -0.000129665 7 1 -0.000089650 -0.000299826 -0.000099479 8 1 -0.000303471 0.000052422 -0.000006792 9 6 0.000296467 0.000199292 -0.000436426 10 1 -0.000090872 -0.000108308 -0.000031060 11 1 -0.000206807 -0.000042052 -0.000012878 12 1 -0.000090085 0.000168298 -0.000091892 13 8 -0.000550492 -0.000410952 -0.000579637 14 1 0.006448266 -0.047721468 0.078491167 15 1 0.000042806 0.000002083 0.000142408 ------------------------------------------------------------------- Cartesian Forces: Max 0.079571938 RMS 0.019564742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091261140 RMS 0.011409623 Search for a local minimum. Step number 50 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 49 50 DE= -2.23D-05 DEPred=-1.04D-04 R= 2.14D-01 Trust test= 2.14D-01 RLast= 5.39D-01 DXMaxT set to 1.19D+00 ITU= 0 1 1 1 1 -1 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 -1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00025 0.00103 0.00240 0.00437 0.00536 Eigenvalues --- 0.01157 0.01696 0.03594 0.03871 0.05901 Eigenvalues --- 0.06296 0.07381 0.08244 0.09526 0.10550 Eigenvalues --- 0.14976 0.15399 0.16506 0.17427 0.17937 Eigenvalues --- 0.18816 0.19360 0.20696 0.23171 0.26044 Eigenvalues --- 0.33088 0.34360 0.35549 0.36010 0.36162 Eigenvalues --- 0.36638 0.37108 0.41239 0.43544 0.49282 Eigenvalues --- 0.55378 0.97178 1.289071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-3.02631492D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.48519 0.46776 -0.37464 0.29910 0.12259 Iteration 1 RMS(Cart)= 0.05936954 RMS(Int)= 0.02172638 Iteration 2 RMS(Cart)= 0.01969038 RMS(Int)= 0.00106844 Iteration 3 RMS(Cart)= 0.00070133 RMS(Int)= 0.00078470 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00078470 Iteration 1 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58787 0.00043 -0.00172 0.00015 -0.00156 2.58630 R2 7.39230 0.00003 -0.15423 0.00409 -0.15015 7.24215 R3 2.82300 0.00011 -0.00005 -0.00060 -0.00066 2.82235 R4 2.27096 -0.00014 -0.00026 0.00048 0.00020 2.27116 R5 1.83108 -0.00003 0.00021 -0.00017 0.00004 1.83111 R6 1.90570 0.00046 0.00016 0.00045 0.00061 1.90631 R7 2.80916 -0.00033 -0.00027 0.00123 0.00096 2.81013 R8 2.23574 -0.09126 0.00000 0.00000 0.00000 2.23574 R9 2.04715 -0.00013 -0.00133 -0.00007 -0.00139 2.04576 R10 2.03756 0.00025 0.00052 0.00000 0.00052 2.03808 R11 2.05282 -0.00028 -0.00026 -0.00013 -0.00039 2.05243 R12 2.04660 0.00003 -0.00016 0.00008 -0.00008 2.04653 R13 2.05562 -0.00020 -0.00003 -0.00070 -0.00073 2.05488 R14 2.03797 0.00017 0.00017 0.00011 0.00028 2.03825 R15 8.47811 -0.00035 -0.38738 0.01432 -0.37306 8.10505 A1 1.28426 0.00127 0.04625 0.00279 0.04732 1.33158 A2 1.93036 0.00110 0.00503 0.00234 0.01000 1.94036 A3 2.10993 0.00015 -0.00022 0.00118 -0.00013 2.10980 A4 1.03327 0.00085 0.04265 0.00283 0.04391 1.07718 A5 2.34936 -0.00242 -0.09336 -0.00987 -0.10202 2.24734 A6 2.24288 -0.00125 -0.00484 -0.00356 -0.00997 2.23291 A7 1.94000 0.00021 0.00063 0.00040 0.00103 1.94103 A8 2.76064 0.00020 -0.00512 -0.00467 -0.00967 2.75097 A9 1.51039 -0.00032 0.01124 -0.00047 0.01232 1.52270 A10 1.96444 0.00014 -0.00360 0.00063 -0.00119 1.96326 A11 1.90478 -0.00011 0.00352 0.00041 0.00393 1.90872 A12 1.90921 0.00027 0.00079 -0.00010 0.00070 1.90991 A13 1.91042 0.00002 -0.00754 -0.00146 -0.00899 1.90143 A14 1.92295 -0.00005 0.00225 0.00107 0.00333 1.92628 A15 1.88147 0.00005 0.00537 -0.00080 0.00456 1.88603 A16 1.93461 -0.00019 -0.00441 0.00086 -0.00353 1.93108 A17 1.88877 -0.00015 0.00074 -0.00103 -0.00028 1.88849 A18 1.99474 -0.00002 0.00099 -0.00091 0.00009 1.99483 A19 1.88356 -0.00008 -0.00082 0.00003 -0.00079 1.88277 A20 1.89215 0.00013 0.00044 0.00028 0.00072 1.89288 A21 1.89062 0.00012 -0.00137 0.00088 -0.00049 1.89014 A22 1.91153 0.00001 -0.00012 0.00082 0.00069 1.91222 A23 0.84367 -0.00992 0.07927 0.00795 0.08703 0.93070 D1 2.32212 -0.00109 -0.07551 -0.00747 -0.08315 2.23897 D2 -3.13940 0.00019 0.00385 -0.00334 0.00044 -3.13896 D3 0.00785 0.00105 0.00781 0.00245 0.01049 0.01834 D4 2.92613 -0.00085 -0.04334 -0.02219 -0.06758 2.85855 D5 0.27422 -0.00085 -0.07810 -0.00178 -0.08107 0.19315 D6 0.70849 -0.00049 0.01214 -0.02050 -0.00720 0.70129 D7 -1.94342 -0.00049 -0.02262 -0.00009 -0.02068 -1.96410 D8 -1.30698 0.00014 -0.02420 -0.01963 -0.04424 -1.35122 D9 2.32429 0.00013 -0.05895 0.00079 -0.05772 2.26657 D10 0.98564 -0.00019 -0.06051 0.00763 -0.05283 0.93281 D11 3.09065 -0.00016 -0.05506 0.00913 -0.04588 3.04477 D12 -1.06967 -0.00020 -0.06465 0.00921 -0.05540 -1.12508 D13 1.94313 0.00131 0.02833 0.01186 0.04039 1.98351 D14 -2.23504 0.00134 0.03378 0.01336 0.04733 -2.18771 D15 -0.11219 0.00130 0.02420 0.01343 0.03781 -0.07437 D16 -2.16216 -0.00113 -0.06480 0.00131 -0.06372 -2.22588 D17 -0.05714 -0.00110 -0.05936 0.00281 -0.05677 -0.11391 D18 2.06572 -0.00114 -0.06894 0.00289 -0.06629 1.99942 D19 1.57432 -0.00183 0.02089 -0.00337 0.01717 1.59150 D20 -0.12433 -0.00222 0.01992 -0.00185 0.01854 -0.10579 D21 -1.56050 -0.00081 0.02554 0.00352 0.02898 -1.53152 D22 1.87868 0.00000 0.01818 0.00051 0.01957 1.89825 D23 -2.29461 0.00005 0.01993 -0.00047 0.02035 -2.27426 D24 -0.16371 -0.00002 0.01983 0.00000 0.02071 -0.14300 D25 -1.07240 -0.00008 0.00981 0.01019 0.01911 -1.05329 D26 1.03750 -0.00004 0.01156 0.00921 0.01988 1.05738 D27 -3.11479 -0.00010 0.01146 0.00968 0.02025 -3.09454 Item Value Threshold Converged? Maximum Force 0.003545 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.255392 0.001800 NO RMS Displacement 0.060720 0.001200 NO Predicted change in Energy=-6.734813D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.655389 0.877846 -0.184128 2 8 0 -0.671635 1.538898 0.500225 3 7 0 1.437593 -1.329584 -0.681989 4 1 0 1.965257 -2.156911 -0.915923 5 6 0 -1.733532 -0.554216 0.232647 6 1 0 -1.836180 -0.609690 1.308910 7 1 0 -2.576886 -1.022684 -0.249497 8 1 0 -0.809010 -1.052780 -0.043584 9 6 0 2.105369 -0.504736 0.359660 10 1 0 2.208587 -1.107296 1.253585 11 1 0 3.088921 -0.137233 0.076813 12 1 0 1.459646 0.329034 0.586007 13 8 0 -2.317413 1.443469 -1.012516 14 1 0 1.334689 -0.703884 -1.680807 15 1 0 -0.622012 2.468680 0.231944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368612 0.000000 3 N 3.832381 3.751621 0.000000 4 H 4.780622 4.755805 1.008774 0.000000 5 C 1.493522 2.362276 3.390249 4.191525 0.000000 6 H 2.115328 2.574212 3.898655 4.668479 1.082570 7 H 2.113160 3.279294 4.049356 4.728811 1.078505 8 H 2.112682 2.651678 2.351894 3.110729 1.086099 9 C 4.043580 3.450791 1.487054 2.091990 3.841321 10 H 4.575819 3.983162 2.095302 2.422326 4.109564 11 H 4.858698 4.138898 2.173560 2.515402 4.842955 12 H 3.255417 2.452242 2.087897 2.948111 3.331873 13 O 1.201846 2.237426 4.679652 5.595831 2.425303 14 H 3.698983 3.716491 1.183101 1.758964 3.619072 15 H 1.942096 0.968984 4.416339 5.422881 3.220772 6 7 8 9 10 6 H 0.000000 7 H 1.774217 0.000000 8 H 1.755177 1.780083 0.000000 9 C 4.055601 4.750038 2.992752 0.000000 10 H 4.075636 5.016689 3.285043 1.082975 0.000000 11 H 5.098813 5.743855 4.005819 1.087398 1.760909 12 H 3.502322 4.338064 2.729944 1.078594 1.752033 13 O 3.136251 2.594501 3.073332 5.023880 5.668006 14 H 4.359093 4.177404 2.719866 2.190231 3.088219 15 H 3.480003 4.030253 3.537168 4.036845 4.673718 11 12 13 14 15 11 H 0.000000 12 H 1.769525 0.000000 13 O 5.737047 4.250108 0.000000 14 H 2.547087 2.494189 4.289007 0.000000 15 H 4.537165 3.006117 2.339684 4.189564 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.480170 0.001012 -0.003106 2 8 0 -0.886961 -1.182614 -0.349852 3 7 0 2.257857 0.675098 0.506706 4 1 0 3.098649 1.216962 0.637381 5 6 0 -0.862051 1.148305 -0.732664 6 1 0 -0.876182 0.946814 -1.796224 7 1 0 -1.411467 2.050289 -0.514172 8 1 0 0.174113 1.246434 -0.422268 9 6 0 2.512393 -0.608204 -0.200172 10 1 0 2.926559 -0.381242 -1.174743 11 1 0 3.196697 -1.276102 0.317588 12 1 0 1.563938 -1.101868 -0.341928 13 8 0 -2.367717 0.032262 0.806658 14 1 0 1.828240 0.456819 1.587221 15 1 0 -1.289155 -1.927652 0.121411 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3075257 1.4288647 1.3061646 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 239.1354813344 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.40D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.004666 -0.003556 -0.002450 Ang= 0.73 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320466. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.207053483 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116520 -0.000297485 -0.000622571 2 8 0.000218589 -0.000377605 0.000854924 3 7 -0.008368143 0.049460080 -0.078007613 4 1 0.000075208 0.000198231 0.000080783 5 6 0.000720741 0.000274346 0.000965720 6 1 -0.000003185 -0.000058328 0.000043751 7 1 0.000060547 0.000127976 -0.000080213 8 1 0.000103434 -0.000193005 -0.000242695 9 6 -0.000213500 -0.000302257 0.000098239 10 1 -0.000004367 0.000039927 0.000101769 11 1 0.000027942 -0.000056592 -0.000051069 12 1 0.000069509 -0.000020222 0.000014954 13 8 -0.000753345 0.000693433 -0.000679566 14 1 0.008302604 -0.049361222 0.077621949 15 1 -0.000119513 -0.000127278 -0.000098361 ------------------------------------------------------------------- Cartesian Forces: Max 0.078007613 RMS 0.019514663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090922102 RMS 0.011358005 Search for a local minimum. Step number 51 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 48 49 50 51 DE= -4.37D-05 DEPred=-6.73D-05 R= 6.49D-01 TightC=F SS= 1.41D+00 RLast= 4.87D-01 DXNew= 2.0028D+00 1.4611D+00 Trust test= 6.49D-01 RLast= 4.87D-01 DXMaxT set to 1.46D+00 ITU= 1 0 1 1 1 1 -1 -1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 -1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00025 0.00119 0.00242 0.00424 0.00550 Eigenvalues --- 0.01130 0.01568 0.03599 0.04074 0.05866 Eigenvalues --- 0.06329 0.07351 0.08236 0.09147 0.09943 Eigenvalues --- 0.15084 0.15965 0.16553 0.17398 0.18188 Eigenvalues --- 0.18370 0.19548 0.21427 0.23197 0.26551 Eigenvalues --- 0.33030 0.34421 0.35504 0.36017 0.36147 Eigenvalues --- 0.36630 0.37199 0.42378 0.43571 0.49355 Eigenvalues --- 0.55505 0.97197 1.344001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-2.75244796D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.70791 0.24218 0.11382 0.13076 -0.19468 Iteration 1 RMS(Cart)= 0.03418298 RMS(Int)= 0.00515554 Iteration 2 RMS(Cart)= 0.00529768 RMS(Int)= 0.00036522 Iteration 3 RMS(Cart)= 0.00004797 RMS(Int)= 0.00036171 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036171 Iteration 1 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58630 0.00021 0.00126 -0.00009 0.00117 2.58747 R2 7.24215 -0.00099 0.05586 0.01542 0.07127 7.31342 R3 2.82235 0.00000 0.00015 0.00019 0.00034 2.82269 R4 2.27116 -0.00020 -0.00022 0.00079 0.00055 2.27170 R5 1.83111 -0.00010 -0.00010 0.00000 -0.00010 1.83101 R6 1.90631 -0.00014 -0.00047 0.00075 0.00028 1.90658 R7 2.81013 -0.00013 -0.00069 0.00180 0.00111 2.81124 R8 2.23574 -0.09092 0.00000 0.00000 0.00000 2.23574 R9 2.04576 0.00005 0.00073 -0.00004 0.00069 2.04645 R10 2.03808 -0.00007 -0.00024 0.00028 0.00004 2.03812 R11 2.05243 0.00024 0.00014 -0.00032 -0.00017 2.05226 R12 2.04653 0.00006 0.00006 -0.00009 -0.00003 2.04649 R13 2.05488 0.00002 0.00021 -0.00050 -0.00029 2.05459 R14 2.03825 -0.00005 -0.00005 0.00016 0.00011 2.03836 R15 8.10505 0.00084 0.17047 0.07122 0.24169 8.34674 A1 1.33158 -0.00037 -0.02386 -0.00630 -0.02954 1.30204 A2 1.94036 -0.00031 -0.00336 -0.00102 -0.00525 1.93511 A3 2.10980 0.00049 -0.00021 0.00147 0.00174 2.11154 A4 1.07718 0.00179 -0.02054 -0.00025 -0.02019 1.05699 A5 2.24734 -0.00240 0.04768 0.00646 0.05366 2.30100 A6 2.23291 -0.00019 0.00361 -0.00045 0.00356 2.23646 A7 1.94103 -0.00031 -0.00101 0.00074 -0.00026 1.94077 A8 2.75097 0.00010 -0.00599 -0.00773 -0.01390 2.73707 A9 1.52270 0.00010 0.00060 0.00145 0.00090 1.52360 A10 1.96326 -0.00024 0.00041 -0.00220 -0.00312 1.96014 A11 1.90872 0.00015 -0.00183 0.00028 -0.00155 1.90717 A12 1.90991 -0.00026 -0.00067 0.00085 0.00018 1.91010 A13 1.90143 0.00007 0.00360 -0.00081 0.00278 1.90421 A14 1.92628 0.00006 -0.00124 -0.00005 -0.00129 1.92499 A15 1.88603 0.00001 -0.00193 -0.00028 -0.00222 1.88382 A16 1.93108 -0.00003 0.00209 0.00000 0.00208 1.93316 A17 1.88849 0.00012 0.00028 -0.00015 0.00013 1.88862 A18 1.99483 -0.00014 -0.00022 -0.00052 -0.00074 1.99409 A19 1.88277 0.00008 -0.00011 -0.00109 -0.00121 1.88156 A20 1.89288 -0.00001 -0.00019 0.00076 0.00057 1.89345 A21 1.89014 -0.00007 0.00047 0.00029 0.00076 1.89089 A22 1.91222 0.00001 -0.00018 0.00073 0.00056 1.91278 A23 0.93070 -0.00920 -0.04095 -0.00428 -0.04548 0.88522 D1 2.23897 -0.00171 0.03764 0.00776 0.04546 2.28443 D2 -3.13896 0.00044 -0.00119 0.00376 0.00259 -3.13637 D3 0.01834 0.00124 -0.00476 0.00352 -0.00132 0.01702 D4 2.85855 -0.00040 0.01747 -0.04273 -0.02439 2.83416 D5 0.19315 -0.00014 0.04699 -0.00302 0.04429 0.23744 D6 0.70129 0.00087 -0.00955 -0.04665 -0.05642 0.64487 D7 -1.96410 0.00113 0.01996 -0.00695 0.01225 -1.95185 D8 -1.35122 -0.00045 0.00691 -0.04471 -0.03763 -1.38884 D9 2.26657 -0.00019 0.03643 -0.00500 0.03105 2.29762 D10 0.93281 -0.00007 0.02348 0.00444 0.02788 0.96069 D11 3.04477 -0.00006 0.02041 0.00508 0.02545 3.07022 D12 -1.12508 -0.00021 0.02478 0.00510 0.02984 -1.09524 D13 1.98351 0.00104 -0.02081 -0.00348 -0.02428 1.95923 D14 -2.18771 0.00105 -0.02388 -0.00284 -0.02672 -2.21443 D15 -0.07437 0.00090 -0.01951 -0.00283 -0.02233 -0.09670 D16 -2.22588 -0.00094 0.02735 0.00473 0.03211 -2.19377 D17 -0.11391 -0.00093 0.02427 0.00537 0.02968 -0.08424 D18 1.99942 -0.00108 0.02865 0.00538 0.03407 2.03349 D19 1.59150 0.00067 -0.01400 -0.00322 -0.01710 1.57439 D20 -0.10579 0.00247 -0.01281 0.00015 -0.01277 -0.11856 D21 -1.53152 0.00161 -0.01819 -0.00351 -0.02166 -1.55318 D22 1.89825 -0.00003 -0.01773 -0.01202 -0.03025 1.86800 D23 -2.27426 -0.00004 -0.01791 -0.01149 -0.02991 -2.30417 D24 -0.14300 -0.00006 -0.01837 -0.01170 -0.03057 -0.17357 D25 -1.05329 -0.00001 -0.00471 0.00623 0.00202 -1.05127 D26 1.05738 -0.00001 -0.00489 0.00675 0.00237 1.05975 D27 -3.09454 -0.00003 -0.00534 0.00655 0.00171 -3.09284 Item Value Threshold Converged? Maximum Force 0.001117 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.148366 0.001800 NO RMS Displacement 0.035333 0.001200 NO Predicted change in Energy=-1.900497D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.683663 0.887449 -0.177600 2 8 0 -0.666110 1.543419 0.461994 3 7 0 1.448361 -1.327713 -0.688603 4 1 0 1.966149 -2.165673 -0.906865 5 6 0 -1.727185 -0.549910 0.226440 6 1 0 -1.797518 -0.616027 1.305063 7 1 0 -2.578169 -1.026557 -0.233830 8 1 0 -0.803646 -1.032998 -0.078704 9 6 0 2.108942 -0.514783 0.367740 10 1 0 2.180439 -1.118308 1.264089 11 1 0 3.105221 -0.166930 0.105966 12 1 0 1.473994 0.331436 0.578090 13 8 0 -2.395924 1.461250 -0.957705 14 1 0 1.383613 -0.703401 -1.691484 15 1 0 -0.636499 2.477659 0.206758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369230 0.000000 3 N 3.870096 3.746767 0.000000 4 H 4.813991 4.749729 1.008920 0.000000 5 C 1.493702 2.358684 3.395051 4.187575 0.000000 6 H 2.114638 2.579546 3.875170 4.632410 1.082934 7 H 2.113462 3.277944 4.063307 4.733010 1.078525 8 H 2.114788 2.636132 2.351674 3.104926 1.086007 9 C 4.080135 3.456298 1.487643 2.090561 3.838889 10 H 4.586155 3.978818 2.095900 2.419904 4.082807 11 H 4.911775 4.156319 2.173462 2.513619 4.849054 12 H 3.294088 2.462200 2.087569 2.946670 3.338858 13 O 1.202134 2.239320 4.757022 5.673168 2.427793 14 H 3.772378 3.726532 1.183101 1.758753 3.657739 15 H 1.942434 0.968931 4.430482 5.438241 3.218099 6 7 8 9 10 6 H 0.000000 7 H 1.773737 0.000000 8 H 1.753984 1.781303 0.000000 9 C 4.018614 4.753189 2.991826 0.000000 10 H 4.009752 4.989642 3.273398 1.082958 0.000000 11 H 5.067186 5.758067 4.007918 1.087243 1.761134 12 H 3.482667 4.350102 2.735087 1.078653 1.752546 13 O 3.129423 2.597382 3.086951 5.094637 5.703823 14 H 4.371102 4.233781 2.737480 2.191365 3.089093 15 H 3.482116 4.030351 3.526207 4.064243 4.688718 11 12 13 14 15 11 H 0.000000 12 H 1.769794 0.000000 13 O 5.834806 4.314095 0.000000 14 H 2.546087 2.496002 4.416905 0.000000 15 H 4.583065 3.032877 2.341931 4.219399 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498198 0.002616 -0.005334 2 8 0 -0.875578 -1.175467 -0.320383 3 7 0 2.278505 0.663326 0.521560 4 1 0 3.116532 1.212931 0.638023 5 6 0 -0.849199 1.151420 -0.705472 6 1 0 -0.832112 0.957294 -1.770728 7 1 0 -1.400047 2.055328 -0.498756 8 1 0 0.178291 1.240427 -0.365245 9 6 0 2.531260 -0.601661 -0.219390 10 1 0 2.915757 -0.348646 -1.199667 11 1 0 3.238056 -1.270061 0.266181 12 1 0 1.585482 -1.104805 -0.345260 13 8 0 -2.429955 0.026385 0.753870 14 1 0 1.885507 0.417319 1.610027 15 1 0 -1.295907 -1.924664 0.127784 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4444254 1.4052787 1.2823761 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 238.6958080178 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.40D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004099 0.001929 0.000237 Ang= -0.52 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320411. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.207082060 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183640 -0.000299925 -0.000183863 2 8 -0.000184250 0.000097498 0.000274381 3 7 -0.004933523 0.049019395 -0.078072570 4 1 -0.000100880 0.000156283 -0.000082740 5 6 0.000258051 0.000117614 0.000392945 6 1 -0.000037462 0.000008972 -0.000038765 7 1 0.000051715 0.000042649 -0.000028356 8 1 0.000107026 -0.000113066 -0.000143307 9 6 -0.000678916 -0.000078994 -0.000327882 10 1 -0.000036542 0.000035836 0.000076747 11 1 0.000107619 -0.000021062 0.000007671 12 1 0.000082491 -0.000020227 0.000137183 13 8 -0.000078733 0.000213717 -0.000012718 14 1 0.005283200 -0.049118629 0.078068254 15 1 -0.000023435 -0.000040061 -0.000066979 ------------------------------------------------------------------- Cartesian Forces: Max 0.078072570 RMS 0.019470238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091094298 RMS 0.011373014 Search for a local minimum. Step number 52 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 49 50 51 52 DE= -2.86D-05 DEPred=-1.90D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 2.4573D+00 9.0605D-01 Trust test= 1.50D+00 RLast= 3.02D-01 DXMaxT set to 1.46D+00 ITU= 1 1 0 1 1 1 1 -1 -1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 -1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00026 0.00117 0.00235 0.00375 0.00551 Eigenvalues --- 0.01130 0.01541 0.03355 0.03888 0.05873 Eigenvalues --- 0.06191 0.07369 0.08261 0.08722 0.10287 Eigenvalues --- 0.14841 0.15321 0.16671 0.17570 0.17972 Eigenvalues --- 0.18696 0.19446 0.21074 0.23966 0.26667 Eigenvalues --- 0.33486 0.34303 0.35523 0.36003 0.36131 Eigenvalues --- 0.36651 0.37187 0.41391 0.43465 0.49487 Eigenvalues --- 0.55389 0.98306 1.301771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-2.71480164D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.09482 -0.00027 0.01792 -0.03043 -0.08204 Iteration 1 RMS(Cart)= 0.01002911 RMS(Int)= 0.00011700 Iteration 2 RMS(Cart)= 0.00007617 RMS(Int)= 0.00009933 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009933 Iteration 1 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58747 -0.00003 -0.00022 -0.00001 -0.00023 2.58724 R2 7.31342 -0.00091 0.01204 -0.02881 -0.01677 7.29665 R3 2.82269 -0.00002 -0.00006 0.00047 0.00041 2.82310 R4 2.27170 -0.00107 0.00004 -0.00001 0.00000 2.27171 R5 1.83101 -0.00002 0.00003 -0.00005 -0.00002 1.83099 R6 1.90658 -0.00016 0.00016 0.00009 0.00025 1.90683 R7 2.81124 -0.00035 0.00075 -0.00024 0.00051 2.81175 R8 2.23574 -0.09109 0.00000 0.00000 0.00000 2.23574 R9 2.04645 -0.00004 0.00011 -0.00025 -0.00014 2.04631 R10 2.03812 -0.00005 0.00006 0.00021 0.00026 2.03838 R11 2.05226 0.00018 -0.00010 0.00012 0.00002 2.05228 R12 2.04649 0.00004 -0.00003 -0.00005 -0.00008 2.04641 R13 2.05459 0.00009 -0.00010 0.00005 -0.00005 2.05454 R14 2.03836 -0.00004 0.00003 0.00021 0.00024 2.03860 R15 8.34674 0.00063 0.04635 -0.04369 0.00266 8.34940 A1 1.30204 0.00009 -0.00549 0.01103 0.00569 1.30772 A2 1.93511 0.00045 0.00002 0.00070 0.00052 1.93563 A3 2.11154 -0.00001 0.00009 -0.00147 -0.00129 2.11025 A4 1.05699 0.00170 -0.00462 0.00514 0.00071 1.05770 A5 2.30100 -0.00233 0.01024 -0.01614 -0.00605 2.29495 A6 2.23646 -0.00044 -0.00012 0.00079 0.00077 2.23724 A7 1.94077 -0.00012 0.00059 -0.00004 0.00055 1.94132 A8 2.73707 0.00018 -0.00242 -0.00482 -0.00729 2.72977 A9 1.52360 -0.00053 -0.00024 0.00136 0.00080 1.52440 A10 1.96014 0.00032 -0.00002 0.00076 0.00037 1.96051 A11 1.90717 0.00002 -0.00016 0.00083 0.00067 1.90784 A12 1.91010 -0.00008 0.00040 0.00004 0.00044 1.91053 A13 1.90421 0.00002 -0.00002 -0.00122 -0.00124 1.90297 A14 1.92499 0.00002 -0.00031 0.00065 0.00034 1.92533 A15 1.88382 0.00004 -0.00045 0.00141 0.00096 1.88477 A16 1.93316 -0.00003 0.00052 -0.00169 -0.00117 1.93199 A17 1.88862 0.00002 0.00011 0.00025 0.00036 1.88898 A18 1.99409 -0.00002 -0.00030 0.00060 0.00030 1.99439 A19 1.88156 0.00020 -0.00060 0.00018 -0.00042 1.88115 A20 1.89345 -0.00003 0.00013 0.00015 0.00028 1.89374 A21 1.89089 -0.00014 0.00063 -0.00102 -0.00039 1.89051 A22 1.91278 -0.00004 0.00008 -0.00026 -0.00018 1.91260 A23 0.88522 -0.00897 -0.00913 0.01404 0.00470 0.88993 D1 2.28443 -0.00156 0.00969 -0.01414 -0.00446 2.27997 D2 -3.13637 0.00036 0.00019 0.00006 0.00025 -3.13612 D3 0.01702 0.00113 0.00074 -0.00105 -0.00031 0.01671 D4 2.83416 -0.00014 0.00606 -0.01741 -0.01115 2.82301 D5 0.23744 0.00006 0.01904 -0.00877 0.01031 0.24775 D6 0.64487 0.00059 -0.00153 -0.00476 -0.00632 0.63856 D7 -1.95185 0.00079 0.01145 0.00388 0.01515 -1.93671 D8 -1.38884 -0.00046 0.00345 -0.01250 -0.00898 -1.39783 D9 2.29762 -0.00026 0.01643 -0.00386 0.01248 2.31010 D10 0.96069 -0.00007 0.00464 -0.01526 -0.01062 0.95007 D11 3.07022 -0.00008 0.00441 -0.01392 -0.00951 3.06071 D12 -1.09524 -0.00014 0.00529 -0.01673 -0.01145 -1.10669 D13 1.95923 0.00104 -0.00637 0.00384 -0.00253 1.95670 D14 -2.21443 0.00103 -0.00661 0.00518 -0.00142 -2.21584 D15 -0.09670 0.00096 -0.00573 0.00237 -0.00335 -0.10005 D16 -2.19377 -0.00090 0.00404 -0.01406 -0.01002 -2.20379 D17 -0.08424 -0.00091 0.00381 -0.01272 -0.00891 -0.09315 D18 2.03349 -0.00098 0.00469 -0.01553 -0.01085 2.02264 D19 1.57439 0.00048 -0.00660 0.00573 -0.00085 1.57354 D20 -0.11856 0.00202 -0.00583 0.00194 -0.00390 -0.12246 D21 -1.55318 0.00139 -0.00595 0.00440 -0.00151 -1.55469 D22 1.86800 -0.00002 -0.00552 -0.00413 -0.00979 1.85821 D23 -2.30417 -0.00006 -0.00547 -0.00336 -0.00897 -2.31314 D24 -0.17357 0.00002 -0.00601 -0.00316 -0.00930 -0.18287 D25 -1.05127 -0.00002 0.00035 0.00171 0.00220 -1.04907 D26 1.05975 -0.00006 0.00040 0.00248 0.00302 1.06277 D27 -3.09284 0.00003 -0.00014 0.00268 0.00269 -3.09015 Item Value Threshold Converged? Maximum Force 0.000664 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.033563 0.001800 NO RMS Displacement 0.010032 0.001200 NO Predicted change in Energy=-1.096507D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.681401 0.885293 -0.178905 2 8 0 -0.668269 1.548145 0.460349 3 7 0 1.445140 -1.320654 -0.696160 4 1 0 1.957125 -2.162799 -0.912596 5 6 0 -1.721037 -0.550662 0.231284 6 1 0 -1.783393 -0.613201 1.310535 7 1 0 -2.574442 -1.030420 -0.221536 8 1 0 -0.799376 -1.033461 -0.079972 9 6 0 2.103097 -0.517170 0.369387 10 1 0 2.162678 -1.124747 1.263816 11 1 0 3.103825 -0.174967 0.117436 12 1 0 1.472223 0.332635 0.578177 13 8 0 -2.393331 1.454126 -0.962943 14 1 0 1.396491 -0.694621 -1.698878 15 1 0 -0.641327 2.481418 0.201353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369108 0.000000 3 N 3.861219 3.746200 0.000000 4 H 4.802920 4.748555 1.009050 0.000000 5 C 1.493918 2.359191 3.387878 4.175682 0.000000 6 H 2.115259 2.576380 3.866619 4.618987 1.082859 7 H 2.114071 3.278332 4.057899 4.721753 1.078663 8 H 2.114089 2.640800 2.345212 3.093051 1.086018 9 C 4.073076 3.457494 1.487912 2.091144 3.826773 10 H 4.571504 3.975446 2.096364 2.420036 4.059426 11 H 4.910230 4.161177 2.173885 2.515426 4.840806 12 H 3.289977 2.464356 2.087590 2.946986 3.331284 13 O 1.202136 2.238401 4.743885 5.657840 2.428443 14 H 3.778871 3.735705 1.183101 1.757298 3.669500 15 H 1.942670 0.968919 4.428840 5.437057 3.218724 6 7 8 9 10 6 H 0.000000 7 H 1.773999 0.000000 8 H 1.754542 1.780705 0.000000 9 C 3.999973 4.742572 2.982084 0.000000 10 H 3.979364 4.965428 3.253900 1.082914 0.000000 11 H 5.049796 5.752341 4.001370 1.087216 1.761257 12 H 3.468427 4.344302 2.731215 1.078779 1.752368 13 O 3.132822 2.599126 3.083573 5.087139 5.689136 14 H 4.378911 4.250131 2.749091 2.192829 3.090243 15 H 3.480125 4.030978 3.529660 4.068369 4.689958 11 12 13 14 15 11 H 0.000000 12 H 1.769765 0.000000 13 O 5.834372 4.309907 0.000000 14 H 2.546375 2.499194 4.418311 0.000000 15 H 4.592340 3.037492 2.341032 4.225021 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495138 0.004167 -0.005537 2 8 0 -0.880228 -1.178537 -0.317869 3 7 0 2.272453 0.659819 0.527744 4 1 0 3.107658 1.214825 0.639918 5 6 0 -0.842467 1.147156 -0.712211 6 1 0 -0.820017 0.944823 -1.775762 7 1 0 -1.393223 2.053404 -0.514986 8 1 0 0.182982 1.238290 -0.366405 9 6 0 2.527100 -0.599455 -0.222766 10 1 0 2.903048 -0.338748 -1.204294 11 1 0 3.240539 -1.267235 0.253800 12 1 0 1.582932 -1.106753 -0.345076 13 8 0 -2.424489 0.034596 0.756377 14 1 0 1.892707 0.406896 1.619326 15 1 0 -1.303035 -1.923918 0.134288 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4333236 1.4090629 1.2870568 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 238.7929224276 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.40D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000993 0.000026 0.000535 Ang= 0.13 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.207096952 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018242 -0.000020495 -0.000027856 2 8 0.000128487 -0.000122757 0.000513525 3 7 -0.003416250 0.048819502 -0.078144218 4 1 -0.000092431 0.000176103 0.000151575 5 6 0.000155229 0.000190248 0.000191103 6 1 -0.000011346 0.000054418 -0.000063533 7 1 0.000075035 0.000158620 -0.000008499 8 1 0.000187741 -0.000113307 -0.000103832 9 6 -0.000834319 0.000122454 -0.000537772 10 1 -0.000036359 -0.000040226 0.000038839 11 1 0.000112400 -0.000078757 -0.000008528 12 1 0.000126608 -0.000060832 0.000131874 13 8 -0.000253478 -0.000005402 -0.000183207 14 1 0.003926142 -0.048989782 0.078188237 15 1 -0.000085703 -0.000089786 -0.000137709 ------------------------------------------------------------------- Cartesian Forces: Max 0.078188237 RMS 0.019454844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091135114 RMS 0.011377516 Search for a local minimum. Step number 53 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 49 50 51 52 53 DE= -1.49D-05 DEPred=-1.10D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-02 DXNew= 2.4573D+00 1.3920D-01 Trust test= 1.36D+00 RLast= 4.64D-02 DXMaxT set to 1.46D+00 ITU= 1 1 1 0 1 1 1 1 -1 -1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 -1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00027 0.00102 0.00189 0.00372 0.00575 Eigenvalues --- 0.01078 0.01434 0.02959 0.03946 0.05883 Eigenvalues --- 0.06164 0.07435 0.08191 0.08283 0.10553 Eigenvalues --- 0.14532 0.15375 0.16682 0.17553 0.17840 Eigenvalues --- 0.18572 0.19560 0.21156 0.23661 0.26952 Eigenvalues --- 0.33527 0.34696 0.35533 0.35984 0.36136 Eigenvalues --- 0.36655 0.37211 0.43040 0.43484 0.50344 Eigenvalues --- 0.55542 0.98363 1.313401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-2.70635839D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.81157 -0.22724 -0.31406 -0.14431 -0.12596 Iteration 1 RMS(Cart)= 0.01637774 RMS(Int)= 0.00054694 Iteration 2 RMS(Cart)= 0.00047026 RMS(Int)= 0.00025438 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00025438 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025438 Iteration 1 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58724 0.00010 -0.00004 -0.00008 -0.00012 2.58711 R2 7.29665 -0.00058 0.01256 0.00179 0.01434 7.31099 R3 2.82310 -0.00029 0.00036 -0.00068 -0.00032 2.82277 R4 2.27171 -0.00082 0.00046 -0.00013 0.00031 2.27202 R5 1.83099 -0.00005 -0.00006 0.00005 0.00000 1.83099 R6 1.90683 -0.00023 0.00063 -0.00047 0.00016 1.90699 R7 2.81175 -0.00058 0.00167 -0.00124 0.00043 2.81217 R8 2.23574 -0.09114 0.00000 0.00000 0.00000 2.23574 R9 2.04631 -0.00007 0.00004 -0.00009 -0.00005 2.04626 R10 2.03838 -0.00013 0.00033 -0.00025 0.00007 2.03845 R11 2.05228 0.00024 -0.00017 0.00050 0.00032 2.05260 R12 2.04641 0.00005 -0.00010 0.00010 0.00000 2.04641 R13 2.05454 0.00008 -0.00040 0.00029 -0.00012 2.05442 R14 2.03860 -0.00010 0.00030 -0.00009 0.00021 2.03881 R15 8.34940 0.00037 0.09510 0.00019 0.09529 8.44469 A1 1.30772 0.00006 -0.00510 0.00775 0.00281 1.31053 A2 1.93563 0.00029 -0.00067 -0.00045 -0.00137 1.93427 A3 2.11025 0.00026 0.00003 -0.00010 0.00004 2.11029 A4 1.05770 0.00154 -0.00478 -0.00152 -0.00613 1.05157 A5 2.29495 -0.00229 0.01038 -0.00872 0.00147 2.29642 A6 2.23724 -0.00056 0.00065 0.00053 0.00131 2.23854 A7 1.94132 -0.00030 0.00089 -0.00097 -0.00008 1.94124 A8 2.72977 0.00024 -0.01230 -0.00219 -0.01476 2.71501 A9 1.52440 -0.00057 0.00063 -0.00355 -0.00403 1.52036 A10 1.96051 0.00032 -0.00126 0.00148 -0.00105 1.95946 A11 1.90784 -0.00004 0.00031 0.00004 0.00035 1.90819 A12 1.91053 -0.00018 0.00079 -0.00068 0.00011 1.91064 A13 1.90297 0.00004 -0.00087 -0.00082 -0.00169 1.90128 A14 1.92533 0.00009 0.00005 0.00050 0.00055 1.92588 A15 1.88477 0.00004 -0.00008 0.00089 0.00082 1.88559 A16 1.93199 0.00005 -0.00023 0.00008 -0.00015 1.93184 A17 1.88898 -0.00010 0.00013 -0.00044 -0.00030 1.88868 A18 1.99439 -0.00008 -0.00030 0.00053 0.00022 1.99461 A19 1.88115 0.00027 -0.00110 0.00130 0.00019 1.88134 A20 1.89374 0.00000 0.00069 -0.00070 -0.00001 1.89372 A21 1.89051 -0.00009 0.00025 -0.00110 -0.00085 1.88966 A22 1.91260 -0.00001 0.00036 0.00031 0.00067 1.91327 A23 0.88993 -0.00919 -0.00897 0.00788 -0.00128 0.88865 D1 2.27997 -0.00152 0.01052 -0.00772 0.00278 2.28275 D2 -3.13612 0.00029 0.00165 -0.00368 -0.00201 -3.13813 D3 0.01671 0.00111 0.00123 -0.00175 -0.00052 0.01619 D4 2.82301 -0.00033 -0.03051 -0.02745 -0.05757 2.76544 D5 0.24775 -0.00018 0.02084 -0.01123 0.00954 0.25729 D6 0.63856 0.00045 -0.03663 -0.02113 -0.05769 0.58086 D7 -1.93671 0.00060 0.01471 -0.00491 0.00942 -1.92728 D8 -1.39783 -0.00031 -0.03267 -0.02239 -0.05485 -1.45267 D9 2.31010 -0.00016 0.01867 -0.00617 0.01227 2.32237 D10 0.95007 -0.00004 0.00164 -0.00501 -0.00339 0.94668 D11 3.06071 -0.00007 0.00239 -0.00480 -0.00243 3.05828 D12 -1.10669 -0.00009 0.00205 -0.00563 -0.00360 -1.11029 D13 1.95670 0.00103 -0.00821 0.00505 -0.00315 1.95355 D14 -2.21584 0.00101 -0.00746 0.00526 -0.00219 -2.21804 D15 -0.10005 0.00098 -0.00780 0.00443 -0.00336 -0.10342 D16 -2.20379 -0.00092 0.00209 -0.00713 -0.00503 -2.20882 D17 -0.09315 -0.00095 0.00284 -0.00691 -0.00407 -0.09722 D18 2.02264 -0.00097 0.00250 -0.00775 -0.00524 2.01740 D19 1.57354 0.00014 -0.00738 0.00773 0.00038 1.57393 D20 -0.12246 0.00144 -0.00730 0.00233 -0.00497 -0.12743 D21 -1.55469 0.00111 -0.00786 0.01003 0.00218 -1.55251 D22 1.85821 0.00003 -0.01961 -0.00281 -0.02276 1.83545 D23 -2.31314 -0.00008 -0.01884 -0.00367 -0.02284 -2.33598 D24 -0.18287 0.00005 -0.01938 -0.00198 -0.02170 -0.20457 D25 -1.04907 -0.00001 0.00582 0.00462 0.01078 -1.03829 D26 1.06277 -0.00012 0.00659 0.00376 0.01069 1.07346 D27 -3.09015 0.00001 0.00605 0.00545 0.01183 -3.07832 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.072591 0.001800 NO RMS Displacement 0.016427 0.001200 NO Predicted change in Energy=-1.741467D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.687611 0.887339 -0.174160 2 8 0 -0.675249 1.554757 0.461412 3 7 0 1.446451 -1.317734 -0.706133 4 1 0 1.945916 -2.172057 -0.903667 5 6 0 -1.714385 -0.549487 0.233391 6 1 0 -1.766616 -0.614939 1.312983 7 1 0 -2.568216 -1.034144 -0.213460 8 1 0 -0.791881 -1.024298 -0.088081 9 6 0 2.098180 -0.518672 0.366855 10 1 0 2.135473 -1.123710 1.264208 11 1 0 3.107179 -0.190632 0.129759 12 1 0 1.474902 0.339756 0.563397 13 8 0 -2.406521 1.453518 -0.953990 14 1 0 1.434905 -0.699264 -1.714641 15 1 0 -0.654522 2.488481 0.203473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369042 0.000000 3 N 3.868809 3.757124 0.000000 4 H 4.805685 4.756374 1.009135 0.000000 5 C 1.493748 2.357888 3.385822 4.162143 0.000000 6 H 2.115343 2.573681 3.859346 4.595765 1.082835 7 H 2.114026 3.277374 4.054713 4.706232 1.078701 8 H 2.112842 2.639521 2.340560 3.078646 1.086188 9 C 4.074529 3.464096 1.488138 2.090716 3.815025 10 H 4.552932 3.964697 2.096340 2.415501 4.026626 11 H 4.923861 4.178892 2.174188 2.518441 4.836011 12 H 3.293225 2.471797 2.088011 2.946750 3.327343 13 O 1.202299 2.238506 4.752543 5.664895 2.429188 14 H 3.826290 3.777375 1.183101 1.757252 3.706115 15 H 1.942559 0.968918 4.441705 5.450564 3.217678 6 7 8 9 10 6 H 0.000000 7 H 1.774351 0.000000 8 H 1.755182 1.780782 0.000000 9 C 3.980085 4.730511 2.969020 0.000000 10 H 3.935420 4.931147 3.226138 1.082914 0.000000 11 H 5.033283 5.747993 3.993134 1.087154 1.761200 12 H 3.461324 4.340266 2.724586 1.078890 1.751920 13 O 3.134830 2.600576 3.081629 5.091807 5.673818 14 H 4.407194 4.288434 2.776674 2.192071 3.089416 15 H 3.478358 4.030502 3.527533 4.080077 4.685845 11 12 13 14 15 11 H 0.000000 12 H 1.770221 0.000000 13 O 5.854795 4.313742 0.000000 14 H 2.541067 2.504120 4.468737 0.000000 15 H 4.618817 3.046475 2.341019 4.266917 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498017 0.006902 -0.006048 2 8 0 -0.889295 -1.180900 -0.310776 3 7 0 2.277875 0.656806 0.530562 4 1 0 3.109922 1.221457 0.615522 5 6 0 -0.833163 1.141479 -0.714559 6 1 0 -0.803529 0.932772 -1.776676 7 1 0 -1.379396 2.052436 -0.526456 8 1 0 0.189935 1.227399 -0.360029 9 6 0 2.524906 -0.601441 -0.224650 10 1 0 2.878129 -0.338580 -1.214014 11 1 0 3.252738 -1.264235 0.236729 12 1 0 1.581559 -1.114759 -0.327630 13 8 0 -2.430101 0.046530 0.752353 14 1 0 1.936460 0.400715 1.634003 15 1 0 -1.318123 -1.921517 0.143532 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4425899 1.4057226 1.2844948 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 238.7180065218 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.40D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002020 -0.000183 0.001237 Ang= 0.27 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320381. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.207115658 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047482 0.000148141 -0.000204625 2 8 0.000212270 0.000061637 0.000521193 3 7 -0.000206402 0.048250920 -0.078515868 4 1 -0.000096704 0.000228287 0.000083142 5 6 0.000015255 0.000192186 -0.000029828 6 1 -0.000000755 0.000043586 -0.000095853 7 1 0.000085428 0.000122065 0.000034077 8 1 0.000093167 -0.000206451 -0.000052905 9 6 -0.000975401 0.000126920 -0.000432038 10 1 -0.000027003 -0.000033497 0.000059368 11 1 0.000102765 -0.000090310 -0.000024889 12 1 0.000164569 -0.000067451 0.000131390 13 8 -0.000146323 -0.000226143 0.000073549 14 1 0.000806506 -0.048459419 0.078578243 15 1 -0.000074855 -0.000090470 -0.000124957 ------------------------------------------------------------------- Cartesian Forces: Max 0.078578243 RMS 0.019446998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091111497 RMS 0.011373652 Search for a local minimum. Step number 54 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 49 50 51 52 53 54 DE= -1.87D-05 DEPred=-1.74D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 2.4573D+00 4.4101D-01 Trust test= 1.07D+00 RLast= 1.47D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 0 1 1 1 1 -1 -1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 -1 1 1 1 1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00032 0.00093 0.00166 0.00420 0.00602 Eigenvalues --- 0.01082 0.01405 0.02838 0.03916 0.05887 Eigenvalues --- 0.06073 0.07403 0.07849 0.08274 0.10827 Eigenvalues --- 0.14483 0.15410 0.16671 0.17528 0.17906 Eigenvalues --- 0.18562 0.19718 0.21333 0.24167 0.26987 Eigenvalues --- 0.33679 0.34672 0.35540 0.35986 0.36142 Eigenvalues --- 0.36665 0.37204 0.42792 0.44568 0.50321 Eigenvalues --- 0.55644 0.98254 1.389661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-2.70592704D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29323 0.22509 -0.63461 0.10490 0.01139 Iteration 1 RMS(Cart)= 0.01213537 RMS(Int)= 0.00012889 Iteration 2 RMS(Cart)= 0.00012159 RMS(Int)= 0.00006605 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006605 Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58711 0.00027 -0.00027 0.00059 0.00032 2.58743 R2 7.31099 -0.00043 -0.01107 -0.00252 -0.01359 7.29740 R3 2.82277 -0.00019 0.00009 -0.00011 -0.00002 2.82276 R4 2.27202 -0.00100 0.00003 0.00003 0.00005 2.27207 R5 1.83099 -0.00006 0.00000 0.00002 0.00002 1.83101 R6 1.90699 -0.00026 0.00014 -0.00009 0.00005 1.90703 R7 2.81217 -0.00055 0.00025 -0.00020 0.00004 2.81222 R8 2.23574 -0.09111 0.00000 0.00000 0.00000 2.23574 R9 2.04626 -0.00010 -0.00015 -0.00033 -0.00048 2.04578 R10 2.03845 -0.00014 0.00015 -0.00005 0.00010 2.03855 R11 2.05260 0.00019 0.00013 0.00025 0.00038 2.05297 R12 2.04641 0.00007 -0.00004 0.00008 0.00004 2.04645 R13 2.05442 0.00007 -0.00002 -0.00001 -0.00003 2.05439 R14 2.03881 -0.00012 0.00017 -0.00017 0.00000 2.03881 R15 8.44469 0.00017 0.00546 -0.01878 -0.01332 8.43137 A1 1.31053 -0.00018 0.00667 0.00837 0.01508 1.32561 A2 1.93427 0.00046 0.00037 0.00018 0.00054 1.93480 A3 2.11029 0.00028 -0.00086 0.00044 -0.00033 2.10996 A4 1.05157 0.00187 0.00042 0.00301 0.00344 1.05501 A5 2.29642 -0.00218 -0.00778 -0.01295 -0.02074 2.27568 A6 2.23854 -0.00074 0.00048 -0.00063 -0.00022 2.23832 A7 1.94124 -0.00027 0.00028 -0.00069 -0.00041 1.94083 A8 2.71501 0.00028 -0.00638 0.00254 -0.00393 2.71108 A9 1.52036 -0.00070 -0.00102 -0.00474 -0.00604 1.51432 A10 1.95946 0.00040 0.00026 0.00068 0.00061 1.96008 A11 1.90819 -0.00006 0.00059 0.00023 0.00082 1.90901 A12 1.91064 -0.00014 0.00023 -0.00021 0.00002 1.91066 A13 1.90128 0.00023 -0.00136 0.00004 -0.00132 1.89996 A14 1.92588 0.00005 0.00045 0.00046 0.00091 1.92679 A15 1.88559 -0.00003 0.00094 0.00044 0.00138 1.88697 A16 1.93184 -0.00005 -0.00085 -0.00094 -0.00180 1.93004 A17 1.88868 -0.00006 0.00009 -0.00047 -0.00039 1.88829 A18 1.99461 -0.00013 0.00031 -0.00035 -0.00005 1.99456 A19 1.88134 0.00030 -0.00001 0.00107 0.00106 1.88240 A20 1.89372 0.00000 0.00007 -0.00013 -0.00006 1.89366 A21 1.88966 -0.00010 -0.00053 -0.00041 -0.00095 1.88871 A22 1.91327 -0.00002 0.00003 0.00027 0.00031 1.91358 A23 0.88865 -0.00896 0.00636 0.01177 0.01808 0.90672 D1 2.28275 -0.00155 -0.00584 -0.01014 -0.01591 2.26684 D2 -3.13813 0.00037 -0.00076 -0.00035 -0.00114 -3.13927 D3 0.01619 0.00107 -0.00028 0.00035 0.00005 0.01624 D4 2.76544 -0.00019 -0.01905 -0.02375 -0.04271 2.72273 D5 0.25729 0.00005 0.00392 -0.01640 -0.01250 0.24479 D6 0.58086 0.00038 -0.01355 -0.01438 -0.02785 0.55301 D7 -1.92728 0.00063 0.00942 -0.00703 0.00236 -1.92492 D8 -1.45267 -0.00036 -0.01586 -0.01820 -0.03407 -1.48674 D9 2.32237 -0.00012 0.00711 -0.01085 -0.00386 2.31851 D10 0.94668 0.00000 -0.00914 -0.01474 -0.02389 0.92279 D11 3.05828 -0.00006 -0.00808 -0.01416 -0.02225 3.03603 D12 -1.11029 -0.00006 -0.00983 -0.01542 -0.02526 -1.13555 D13 1.95355 0.00084 0.00013 -0.00068 -0.00052 1.95303 D14 -2.21804 0.00078 0.00119 -0.00010 0.00112 -2.21692 D15 -0.10342 0.00078 -0.00056 -0.00136 -0.00189 -0.10531 D16 -2.20882 -0.00076 -0.00968 -0.01550 -0.02520 -2.23402 D17 -0.09722 -0.00082 -0.00862 -0.01492 -0.02356 -0.12078 D18 2.01740 -0.00082 -0.01037 -0.01618 -0.02656 1.99083 D19 1.57393 0.00053 0.00147 0.00850 0.00997 1.58390 D20 -0.12743 0.00211 -0.00221 0.00470 0.00250 -0.12493 D21 -1.55251 0.00136 0.00204 0.00933 0.01138 -1.54113 D22 1.83545 0.00003 -0.00845 0.00139 -0.00713 1.82832 D23 -2.33598 -0.00009 -0.00810 0.00065 -0.00752 -2.34350 D24 -0.20457 0.00002 -0.00786 0.00156 -0.00638 -0.21095 D25 -1.03829 0.00000 0.00385 0.00268 0.00660 -1.03170 D26 1.07346 -0.00012 0.00420 0.00194 0.00621 1.07967 D27 -3.07832 -0.00001 0.00443 0.00284 0.00735 -3.07097 Item Value Threshold Converged? Maximum Force 0.000701 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.041604 0.001800 NO RMS Displacement 0.012175 0.001200 NO Predicted change in Energy=-9.312797D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.680680 0.885599 -0.173700 2 8 0 -0.683397 1.558222 0.480315 3 7 0 1.444960 -1.317314 -0.711872 4 1 0 1.940275 -2.176420 -0.898963 5 6 0 -1.711723 -0.550241 0.236975 6 1 0 -1.761348 -0.614082 1.316531 7 1 0 -2.567643 -1.033105 -0.207946 8 1 0 -0.791831 -1.028348 -0.087753 9 6 0 2.091591 -0.514859 0.361701 10 1 0 2.122152 -1.116483 1.261624 11 1 0 3.102723 -0.189959 0.129488 12 1 0 1.469014 0.345449 0.552153 13 8 0 -2.384505 1.447240 -0.970428 14 1 0 1.448505 -0.707765 -1.725856 15 1 0 -0.660086 2.490980 0.219077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369208 0.000000 3 N 3.861617 3.770931 0.000000 4 H 4.797216 4.767978 1.009159 0.000000 5 C 1.493738 2.358450 3.384282 4.155948 0.000000 6 H 2.115735 2.565178 3.858674 4.588172 1.082580 7 H 2.114072 3.277051 4.054097 4.701701 1.078754 8 H 2.112021 2.650434 2.340141 3.072545 1.086387 9 C 4.059307 3.465876 1.488162 2.091162 3.805524 10 H 4.531006 3.954187 2.096094 2.413438 4.008633 11 H 4.912198 4.184963 2.174165 2.520918 4.829104 12 H 3.277071 2.471609 2.088808 2.947482 3.319441 13 O 1.202325 2.238468 4.730160 5.642671 2.429071 14 H 3.839244 3.814039 1.183101 1.755716 3.723515 15 H 1.942456 0.968930 4.449830 5.458618 3.217963 6 7 8 9 10 6 H 0.000000 7 H 1.774745 0.000000 8 H 1.756016 1.779881 0.000000 9 C 3.970729 4.722451 2.963074 0.000000 10 H 3.916248 4.915360 3.212457 1.082935 0.000000 11 H 5.024753 5.742630 3.989691 1.087138 1.761164 12 H 3.455461 4.332754 2.721804 1.078891 1.751338 13 O 3.141266 2.601351 3.073151 5.065554 5.644882 14 H 4.423579 4.305733 2.793790 2.192868 3.089642 15 H 3.472548 4.029925 3.535133 4.077639 4.673493 11 12 13 14 15 11 H 0.000000 12 H 1.770399 0.000000 13 O 5.830944 4.287400 0.000000 14 H 2.539067 2.509782 4.461690 0.000000 15 H 4.621059 3.040938 2.340499 4.296614 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492957 0.008923 -0.004867 2 8 0 -0.902097 -1.186217 -0.316726 3 7 0 2.276218 0.660020 0.525679 4 1 0 3.108552 1.226791 0.591952 5 6 0 -0.830624 1.134724 -0.729531 6 1 0 -0.801101 0.912247 -1.788593 7 1 0 -1.377322 2.047629 -0.552229 8 1 0 0.192168 1.227074 -0.375125 9 6 0 2.513662 -0.607457 -0.217118 10 1 0 2.858869 -0.356456 -1.212396 11 1 0 3.244170 -1.266502 0.245363 12 1 0 1.568608 -1.120056 -0.307230 13 8 0 -2.409327 0.060429 0.771792 14 1 0 1.952804 0.418787 1.637856 15 1 0 -1.329368 -1.920489 0.149225 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3893580 1.4122386 1.2916908 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 238.8015927659 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.40D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004160 -0.000983 0.001113 Ang= 0.51 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320381. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.207127976 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024267 0.000288368 -0.000153213 2 8 0.000168284 -0.000075008 0.000446426 3 7 0.000980733 0.047441506 -0.079153295 4 1 -0.000036056 0.000204081 0.000322786 5 6 -0.000015474 0.000180712 -0.000128668 6 1 0.000032322 0.000031273 -0.000084417 7 1 0.000089012 0.000148917 0.000014154 8 1 0.000125358 -0.000152322 0.000019115 9 6 -0.000860016 0.000036206 -0.000423100 10 1 -0.000012387 -0.000033699 0.000052681 11 1 0.000091284 -0.000083329 -0.000011032 12 1 0.000146619 -0.000073880 0.000081758 13 8 -0.000165233 -0.000263124 0.000087711 14 1 -0.000519543 -0.047553517 0.079060482 15 1 -0.000049170 -0.000096184 -0.000131386 ------------------------------------------------------------------- Cartesian Forces: Max 0.079153295 RMS 0.019454100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091089274 RMS 0.011369991 Search for a local minimum. Step number 55 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 49 50 51 52 53 54 55 DE= -1.23D-05 DEPred=-9.31D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 9.87D-02 DXNew= 2.4573D+00 2.9604D-01 Trust test= 1.32D+00 RLast= 9.87D-02 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 1 0 1 1 1 1 -1 -1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00032 0.00066 0.00191 0.00422 0.00615 Eigenvalues --- 0.01011 0.01385 0.02799 0.03994 0.05872 Eigenvalues --- 0.06193 0.07389 0.07653 0.08272 0.12271 Eigenvalues --- 0.14337 0.15726 0.16850 0.17304 0.17709 Eigenvalues --- 0.18458 0.19655 0.21441 0.23150 0.27124 Eigenvalues --- 0.33262 0.34751 0.35537 0.35987 0.36162 Eigenvalues --- 0.36666 0.37217 0.41584 0.43817 0.49754 Eigenvalues --- 0.55435 0.98398 1.388781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-2.69439133D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.61289 -0.30092 -0.69847 0.43391 -0.04740 Iteration 1 RMS(Cart)= 0.01209110 RMS(Int)= 0.00015822 Iteration 2 RMS(Cart)= 0.00017390 RMS(Int)= 0.00009270 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009270 Iteration 1 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58743 0.00015 0.00030 0.00014 0.00044 2.58787 R2 7.29740 -0.00014 0.00601 0.00853 0.01453 7.31193 R3 2.82276 -0.00025 -0.00025 -0.00007 -0.00033 2.82243 R4 2.27207 -0.00089 0.00015 -0.00012 0.00003 2.27209 R5 1.83101 -0.00006 0.00002 0.00001 0.00002 1.83104 R6 1.90703 -0.00025 0.00000 -0.00036 -0.00036 1.90667 R7 2.81222 -0.00058 0.00002 -0.00084 -0.00082 2.81140 R8 2.23574 -0.09109 0.00000 0.00000 0.00000 2.23574 R9 2.04578 -0.00009 -0.00022 0.00001 -0.00021 2.04557 R10 2.03855 -0.00014 -0.00002 -0.00013 -0.00015 2.03840 R11 2.05297 0.00017 0.00031 0.00006 0.00037 2.05335 R12 2.04645 0.00006 0.00005 0.00013 0.00019 2.04664 R13 2.05439 0.00006 -0.00005 0.00017 0.00012 2.05451 R14 2.03881 -0.00013 -0.00002 -0.00018 -0.00020 2.03861 R15 8.43137 -0.00008 0.03200 0.01879 0.05078 8.48216 A1 1.32561 -0.00016 0.00652 0.00079 0.00732 1.33293 A2 1.93480 0.00036 -0.00055 -0.00070 -0.00126 1.93354 A3 2.10996 0.00035 0.00039 -0.00004 0.00039 2.11035 A4 1.05501 0.00170 -0.00103 -0.00362 -0.00463 1.05038 A5 2.27568 -0.00209 -0.00737 0.00329 -0.00411 2.27158 A6 2.23832 -0.00072 0.00014 0.00076 0.00087 2.23919 A7 1.94083 -0.00024 -0.00050 -0.00022 -0.00072 1.94011 A8 2.71108 0.00027 -0.00485 0.00084 -0.00435 2.70673 A9 1.51432 -0.00057 -0.00523 -0.00420 -0.00988 1.50444 A10 1.96008 0.00026 -0.00024 0.00042 -0.00029 1.95979 A11 1.90901 -0.00004 0.00028 -0.00008 0.00020 1.90921 A12 1.91066 -0.00016 -0.00011 -0.00047 -0.00058 1.91008 A13 1.89996 0.00018 -0.00073 0.00091 0.00018 1.90014 A14 1.92679 0.00007 0.00054 0.00012 0.00066 1.92745 A15 1.88697 -0.00006 0.00063 -0.00036 0.00026 1.88723 A16 1.93004 0.00001 -0.00060 -0.00010 -0.00070 1.92934 A17 1.88829 -0.00005 -0.00046 0.00014 -0.00032 1.88797 A18 1.99456 -0.00010 -0.00011 0.00010 -0.00001 1.99455 A19 1.88240 0.00023 0.00082 0.00065 0.00146 1.88387 A20 1.89366 -0.00001 -0.00012 -0.00033 -0.00045 1.89321 A21 1.88871 -0.00007 -0.00066 -0.00049 -0.00114 1.88757 A22 1.91358 -0.00001 0.00049 -0.00012 0.00037 1.91395 A23 0.90672 -0.00913 0.00671 -0.00252 0.00411 0.91084 D1 2.26684 -0.00147 -0.00501 0.00212 -0.00286 2.26397 D2 -3.13927 0.00030 -0.00130 -0.00139 -0.00270 3.14121 D3 0.01624 0.00102 -0.00007 -0.00219 -0.00227 0.01397 D4 2.72273 -0.00028 -0.04098 -0.01101 -0.05193 2.67080 D5 0.24479 0.00000 -0.00657 -0.00024 -0.00684 0.23796 D6 0.55301 0.00027 -0.03530 -0.01189 -0.04714 0.50587 D7 -1.92492 0.00056 -0.00089 -0.00112 -0.00205 -1.92697 D8 -1.48674 -0.00033 -0.03630 -0.00982 -0.04610 -1.53284 D9 2.31851 -0.00005 -0.00189 0.00096 -0.00100 2.31751 D10 0.92279 0.00001 -0.01027 0.00385 -0.00643 0.91636 D11 3.03603 -0.00002 -0.00951 0.00366 -0.00586 3.03017 D12 -1.13555 0.00000 -0.01076 0.00381 -0.00696 -1.14250 D13 1.95303 0.00080 -0.00148 0.00273 0.00126 1.95429 D14 -2.21692 0.00077 -0.00072 0.00254 0.00183 -2.21508 D15 -0.10531 0.00079 -0.00197 0.00269 0.00073 -0.10458 D16 -2.23402 -0.00076 -0.01162 0.00472 -0.00691 -2.24092 D17 -0.12078 -0.00080 -0.01085 0.00452 -0.00634 -0.12711 D18 1.99083 -0.00077 -0.01211 0.00468 -0.00744 1.98340 D19 1.58390 0.00036 0.00575 0.00418 0.00993 1.59382 D20 -0.12493 0.00178 0.00089 0.00067 0.00157 -0.12335 D21 -1.54113 0.00120 0.00721 0.00325 0.01046 -1.53067 D22 1.82832 0.00003 -0.00912 -0.00252 -0.01165 1.81667 D23 -2.34350 -0.00008 -0.00969 -0.00277 -0.01246 -2.35596 D24 -0.21095 0.00001 -0.00853 -0.00237 -0.01091 -0.22186 D25 -1.03170 0.00000 0.00665 0.00099 0.00764 -1.02405 D26 1.07967 -0.00011 0.00609 0.00074 0.00683 1.08650 D27 -3.07097 -0.00002 0.00724 0.00114 0.00838 -3.06258 Item Value Threshold Converged? Maximum Force 0.000575 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.035317 0.001800 NO RMS Displacement 0.012149 0.001200 NO Predicted change in Energy=-7.965630D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.680983 0.888007 -0.169254 2 8 0 -0.689736 1.562352 0.492606 3 7 0 1.447659 -1.321753 -0.717061 4 1 0 1.938753 -2.186602 -0.887003 5 6 0 -1.706491 -0.549125 0.236618 6 1 0 -1.754365 -0.616945 1.315898 7 1 0 -2.561151 -1.033013 -0.209418 8 1 0 -0.785544 -1.023353 -0.091452 9 6 0 2.085273 -0.512303 0.356051 10 1 0 2.105147 -1.106909 1.261045 11 1 0 3.099834 -0.192404 0.131694 12 1 0 1.463626 0.351051 0.534800 13 8 0 -2.383132 1.449354 -0.967689 14 1 0 1.467193 -0.725060 -1.738483 15 1 0 -0.668079 2.495617 0.232995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369442 0.000000 3 N 3.869306 3.788115 0.000000 4 H 4.803215 4.781938 1.008968 0.000000 5 C 1.493563 2.357468 3.384541 4.151103 0.000000 6 H 2.115642 2.561363 3.857802 4.577741 1.082467 7 H 2.113439 3.275813 4.051127 4.694573 1.078675 8 H 2.112146 2.652579 2.338295 3.067221 1.086584 9 C 4.052344 3.467494 1.487726 2.090437 3.793822 10 H 4.512230 3.940409 2.095555 2.409883 3.986120 11 H 4.910608 4.191691 2.173821 2.522435 4.820686 12 H 3.266891 2.471032 2.089422 2.947363 3.308908 13 O 1.202341 2.238933 4.734639 5.648484 2.429427 14 H 3.869817 3.855173 1.183101 1.755987 3.742225 15 H 1.942212 0.968942 4.466684 5.474773 3.216950 6 7 8 9 10 6 H 0.000000 7 H 1.774994 0.000000 8 H 1.756251 1.779547 0.000000 9 C 3.959176 4.709580 2.950088 0.000000 10 H 3.890875 4.893062 3.192542 1.083034 0.000000 11 H 5.014561 5.733213 3.979502 1.087201 1.761009 12 H 3.450014 4.320685 2.709233 1.078785 1.750608 13 O 3.143200 2.601694 3.071540 5.056385 5.625511 14 H 4.440650 4.319772 2.806513 2.194166 3.090301 15 H 3.469976 4.028731 3.535847 4.079665 4.661100 11 12 13 14 15 11 H 0.000000 12 H 1.770597 0.000000 13 O 5.828116 4.273323 0.000000 14 H 2.539055 2.515123 4.488564 0.000000 15 H 4.629567 3.038818 2.340452 4.338073 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.493313 0.011877 -0.004136 2 8 0 -0.913178 -1.189074 -0.314829 3 7 0 2.284840 0.661716 0.520082 4 1 0 3.118913 1.227993 0.560936 5 6 0 -0.823446 1.128899 -0.735074 6 1 0 -0.793750 0.899615 -1.792563 7 1 0 -1.365003 2.045879 -0.563599 8 1 0 0.199458 1.218004 -0.379558 9 6 0 2.504891 -0.614949 -0.211379 10 1 0 2.836119 -0.376682 -1.214614 11 1 0 3.239846 -1.271923 0.247132 12 1 0 1.556806 -1.124680 -0.282689 13 8 0 -2.406141 0.073474 0.775976 14 1 0 1.983048 0.437470 1.641850 15 1 0 -1.343551 -1.917846 0.156890 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3784956 1.4121699 1.2914601 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 238.7837989400 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.40D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003635 -0.000590 0.001564 Ang= 0.46 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320381. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.207138412 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233434 0.000308070 0.000012508 2 8 0.000049626 0.000082547 0.000164630 3 7 0.002003474 0.046360411 -0.079728142 4 1 0.000017555 0.000117406 0.000211512 5 6 -0.000100520 0.000104452 -0.000302186 6 1 0.000001984 0.000026922 -0.000061669 7 1 0.000032229 0.000022686 0.000043030 8 1 0.000024234 -0.000130880 0.000002445 9 6 -0.000586009 0.000070573 -0.000307270 10 1 -0.000014723 -0.000028032 0.000006315 11 1 0.000043968 -0.000051112 -0.000002491 12 1 0.000102583 -0.000001818 0.000060798 13 8 -0.000067477 -0.000328583 0.000188616 14 1 -0.001738889 -0.046504351 0.079758206 15 1 -0.000001470 -0.000048291 -0.000046302 ------------------------------------------------------------------- Cartesian Forces: Max 0.079758206 RMS 0.019458175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091213031 RMS 0.011383640 Search for a local minimum. Step number 56 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 49 50 51 52 53 54 55 56 DE= -1.04D-05 DEPred=-7.97D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 2.4573D+00 3.1764D-01 Trust test= 1.31D+00 RLast= 1.06D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 -1 -1 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00032 0.00070 0.00181 0.00458 0.00649 Eigenvalues --- 0.01071 0.01390 0.02692 0.03990 0.05879 Eigenvalues --- 0.06095 0.07267 0.07427 0.08269 0.10157 Eigenvalues --- 0.14067 0.15838 0.16427 0.17111 0.17677 Eigenvalues --- 0.18450 0.19609 0.21731 0.22274 0.27237 Eigenvalues --- 0.32111 0.34635 0.35555 0.35985 0.36121 Eigenvalues --- 0.36555 0.37238 0.38339 0.44212 0.49264 Eigenvalues --- 0.55226 0.98752 1.378991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-2.68864651D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.76294 -0.35512 -0.67408 -0.23701 0.50327 Iteration 1 RMS(Cart)= 0.01255659 RMS(Int)= 0.00017372 Iteration 2 RMS(Cart)= 0.00009652 RMS(Int)= 0.00016092 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016092 Iteration 1 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58787 0.00011 0.00061 -0.00048 0.00013 2.58800 R2 7.31193 -0.00007 0.01017 0.01667 0.02684 7.33877 R3 2.82243 -0.00011 -0.00038 0.00022 -0.00016 2.82226 R4 2.27209 -0.00101 -0.00004 0.00004 0.00002 2.27212 R5 1.83104 -0.00003 0.00004 -0.00001 0.00003 1.83107 R6 1.90667 -0.00013 -0.00042 -0.00015 -0.00057 1.90610 R7 2.81140 -0.00038 -0.00098 -0.00031 -0.00129 2.81010 R8 2.23574 -0.09121 0.00000 0.00000 0.00000 2.23574 R9 2.04557 -0.00006 -0.00027 0.00012 -0.00015 2.04541 R10 2.03840 -0.00005 -0.00022 0.00004 -0.00018 2.03822 R11 2.05335 0.00008 0.00034 0.00007 0.00041 2.05376 R12 2.04664 0.00002 0.00020 -0.00002 0.00018 2.04682 R13 2.05451 0.00003 0.00014 0.00009 0.00023 2.05474 R14 2.03861 -0.00005 -0.00033 0.00002 -0.00030 2.03830 R15 8.48216 -0.00013 0.00661 0.04444 0.05105 8.53320 A1 1.33293 0.00001 0.00813 -0.00347 0.00467 1.33760 A2 1.93354 0.00062 -0.00064 0.00043 -0.00024 1.93330 A3 2.11035 0.00024 0.00080 0.00008 0.00088 2.11123 A4 1.05038 0.00170 -0.00085 -0.00641 -0.00730 1.04308 A5 2.27158 -0.00210 -0.00894 0.01153 0.00261 2.27419 A6 2.23919 -0.00087 -0.00017 -0.00049 -0.00063 2.23855 A7 1.94011 -0.00007 -0.00097 0.00048 -0.00049 1.93962 A8 2.70673 0.00022 0.00268 0.00122 0.00385 2.71059 A9 1.50444 -0.00047 -0.00933 -0.00360 -0.01227 1.49217 A10 1.95979 0.00025 0.00012 0.00058 0.00150 1.96128 A11 1.90921 -0.00006 0.00005 -0.00014 -0.00009 1.90912 A12 1.91008 -0.00001 -0.00069 -0.00003 -0.00072 1.90936 A13 1.90014 0.00017 0.00067 0.00133 0.00200 1.90214 A14 1.92745 0.00000 0.00055 -0.00062 -0.00007 1.92738 A15 1.88723 -0.00004 0.00006 -0.00053 -0.00047 1.88676 A16 1.92934 -0.00006 -0.00064 0.00002 -0.00061 1.92873 A17 1.88797 -0.00006 -0.00050 0.00001 -0.00049 1.88748 A18 1.99455 -0.00006 -0.00024 0.00009 -0.00015 1.99440 A19 1.88387 0.00019 0.00171 0.00036 0.00207 1.88594 A20 1.89321 0.00001 -0.00051 -0.00014 -0.00065 1.89256 A21 1.88757 -0.00003 -0.00084 -0.00011 -0.00095 1.88662 A22 1.91395 -0.00003 0.00032 -0.00022 0.00010 1.91405 A23 0.91084 -0.00911 0.00848 -0.01014 -0.00144 0.90940 D1 2.26397 -0.00141 -0.00717 0.01072 0.00360 2.26757 D2 3.14121 0.00032 -0.00212 0.00007 -0.00207 3.13914 D3 0.01397 0.00102 -0.00142 -0.00088 -0.00234 0.01163 D4 2.67080 -0.00018 -0.03610 0.00046 -0.03579 2.63501 D5 0.23796 -0.00002 -0.01804 0.00721 -0.01066 0.22730 D6 0.50587 0.00016 -0.02879 -0.00745 -0.03641 0.46946 D7 -1.92697 0.00032 -0.01073 -0.00070 -0.01129 -1.93826 D8 -1.53284 -0.00026 -0.02994 -0.00010 -0.03019 -1.56303 D9 2.31751 -0.00010 -0.01188 0.00665 -0.00507 2.31244 D10 0.91636 0.00000 -0.00840 0.00247 -0.00593 0.91043 D11 3.03017 -0.00004 -0.00811 0.00159 -0.00652 3.02365 D12 -1.14250 -0.00002 -0.00889 0.00241 -0.00648 -1.14898 D13 1.95429 0.00079 0.00286 -0.00774 -0.00490 1.94939 D14 -2.21508 0.00075 0.00315 -0.00862 -0.00549 -2.22057 D15 -0.10458 0.00077 0.00237 -0.00779 -0.00545 -0.11002 D16 -2.24092 -0.00075 -0.00916 0.00351 -0.00562 -2.24654 D17 -0.12711 -0.00080 -0.00887 0.00264 -0.00621 -0.13332 D18 1.98340 -0.00077 -0.00965 0.00346 -0.00617 1.97723 D19 1.59382 0.00017 0.01197 0.00073 0.01269 1.60652 D20 -0.12335 0.00147 0.00551 -0.00255 0.00292 -0.12043 D21 -1.53067 0.00099 0.01281 -0.00042 0.01236 -1.51830 D22 1.81667 0.00004 -0.00081 -0.00469 -0.00525 1.81143 D23 -2.35596 -0.00004 -0.00198 -0.00481 -0.00653 -2.36249 D24 -0.22186 0.00002 -0.00047 -0.00476 -0.00497 -0.22683 D25 -1.02405 -0.00001 0.00455 -0.00299 0.00130 -1.02275 D26 1.08650 -0.00009 0.00338 -0.00311 0.00001 1.08651 D27 -3.06258 -0.00004 0.00489 -0.00306 0.00157 -3.06101 Item Value Threshold Converged? Maximum Force 0.000475 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.044813 0.001800 NO RMS Displacement 0.012598 0.001200 NO Predicted change in Energy=-4.589652D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.681960 0.892506 -0.164096 2 8 0 -0.694137 1.566020 0.503846 3 7 0 1.452750 -1.332348 -0.716590 4 1 0 1.945922 -2.198057 -0.873871 5 6 0 -1.702359 -0.547331 0.232040 6 1 0 -1.745376 -0.622518 1.310955 7 1 0 -2.558281 -1.029329 -0.213390 8 1 0 -0.782471 -1.019257 -0.102966 9 6 0 2.080421 -0.509248 0.351040 10 1 0 2.096094 -1.094113 1.262552 11 1 0 3.095936 -0.189596 0.130093 12 1 0 1.456174 0.354419 0.517843 13 8 0 -2.385794 1.455868 -0.959642 14 1 0 1.475869 -0.748774 -1.745489 15 1 0 -0.674784 2.500672 0.249023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369512 0.000000 3 N 3.883508 3.807773 0.000000 4 H 4.818390 4.799614 1.008666 0.000000 5 C 1.493476 2.357253 3.386866 4.154261 0.000000 6 H 2.115442 2.558560 3.852637 4.569625 1.082387 7 H 2.112775 3.274950 4.053814 4.700001 1.078579 8 H 2.113682 2.657006 2.338969 3.070504 1.086801 9 C 4.047936 3.468179 1.487043 2.090591 3.784843 10 H 4.500629 3.929037 2.094671 2.409469 3.973558 11 H 4.907726 4.193630 2.173204 2.522774 4.812692 12 H 3.256142 2.468200 2.090220 2.948195 3.297145 13 O 1.202353 2.239561 4.750541 5.667652 2.428990 14 H 3.894417 3.889307 1.183101 1.755303 3.748644 15 H 1.941975 0.968959 4.488970 5.496093 3.216601 6 7 8 9 10 6 H 0.000000 7 H 1.774806 0.000000 8 H 1.756064 1.779269 0.000000 9 C 3.946010 4.701768 2.943192 0.000000 10 H 3.870612 4.883217 3.186907 1.083128 0.000000 11 H 5.002016 5.726544 3.972996 1.087320 1.760767 12 H 3.439965 4.308748 2.698874 1.078624 1.749953 13 O 3.144111 2.600547 3.070957 5.052390 5.614967 14 H 4.442321 4.324397 2.805556 2.195061 3.090671 15 H 3.468167 4.027691 3.539122 4.081811 4.650536 11 12 13 14 15 11 H 0.000000 12 H 1.770628 0.000000 13 O 5.826185 4.261087 0.000000 14 H 2.540690 2.517955 4.515577 0.000000 15 H 4.633575 3.036387 2.340948 4.377475 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495157 0.014304 -0.003503 2 8 0 -0.922809 -1.191079 -0.311778 3 7 0 2.298856 0.664784 0.510280 4 1 0 3.137927 1.224118 0.532939 5 6 0 -0.816728 1.125359 -0.735460 6 1 0 -0.782135 0.891312 -1.791673 7 1 0 -1.356287 2.044689 -0.571014 8 1 0 0.204915 1.213886 -0.375539 9 6 0 2.497052 -0.624337 -0.203992 10 1 0 2.819294 -0.404077 -1.214344 11 1 0 3.231288 -1.281618 0.255514 12 1 0 1.543965 -1.126438 -0.258278 13 8 0 -2.408637 0.084273 0.775156 14 1 0 2.007350 0.462832 1.638981 15 1 0 -1.357747 -1.915706 0.162170 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3805495 1.4098446 1.2878729 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 238.7167941376 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.40D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003393 -0.000400 0.001604 Ang= 0.43 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320381. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.207147051 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000231197 0.000097702 0.000072237 2 8 -0.000054817 0.000208249 -0.000125581 3 7 0.001778180 0.045446107 -0.080670084 4 1 0.000166346 -0.000065599 0.000351652 5 6 -0.000108253 -0.000013675 -0.000323621 6 1 0.000005435 0.000018795 -0.000028565 7 1 -0.000020352 -0.000070478 0.000007703 8 1 -0.000044989 -0.000033424 0.000085127 9 6 -0.000082358 -0.000069605 -0.000106353 10 1 -0.000012343 -0.000002769 -0.000011274 11 1 -0.000020626 0.000005594 0.000008432 12 1 -0.000008980 0.000049279 -0.000000420 13 8 0.000109413 -0.000213427 0.000267773 14 1 -0.001975977 -0.045352358 0.080439171 15 1 0.000038124 -0.000004392 0.000033802 ------------------------------------------------------------------- Cartesian Forces: Max 0.080670084 RMS 0.019498121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091292213 RMS 0.011392362 Search for a local minimum. Step number 57 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 50 52 53 54 55 56 57 DE= -8.64D-06 DEPred=-4.59D-06 R= 1.88D+00 TightC=F SS= 1.41D+00 RLast= 9.02D-02 DXNew= 2.4573D+00 2.7055D-01 Trust test= 1.88D+00 RLast= 9.02D-02 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 -1 -1 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00031 0.00066 0.00218 0.00414 0.00580 Eigenvalues --- 0.01081 0.01382 0.02619 0.04007 0.05647 Eigenvalues --- 0.05885 0.06460 0.07406 0.08266 0.08723 Eigenvalues --- 0.14392 0.15603 0.16242 0.17618 0.17691 Eigenvalues --- 0.18364 0.19635 0.20662 0.22429 0.27303 Eigenvalues --- 0.31943 0.34742 0.35549 0.35984 0.36033 Eigenvalues --- 0.36505 0.37204 0.39004 0.44597 0.49851 Eigenvalues --- 0.55291 0.98804 1.481221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-2.68274993D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.19572 0.24436 -0.81692 0.22805 0.14880 Iteration 1 RMS(Cart)= 0.00655769 RMS(Int)= 0.00008067 Iteration 2 RMS(Cart)= 0.00002554 RMS(Int)= 0.00007796 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007796 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58800 0.00004 0.00012 0.00000 0.00012 2.58812 R2 7.33877 -0.00001 0.01463 -0.00058 0.01406 7.35282 R3 2.82226 0.00003 -0.00012 0.00014 0.00002 2.82228 R4 2.27212 -0.00107 -0.00005 -0.00005 -0.00009 2.27203 R5 1.83107 -0.00001 0.00001 -0.00002 -0.00001 1.83106 R6 1.90610 0.00008 -0.00031 0.00007 -0.00024 1.90586 R7 2.81010 -0.00014 -0.00069 0.00008 -0.00061 2.80949 R8 2.23574 -0.09129 0.00000 0.00000 0.00000 2.23574 R9 2.04541 -0.00003 0.00006 0.00003 0.00009 2.04551 R10 2.03822 0.00004 -0.00015 0.00006 -0.00009 2.03813 R11 2.05376 -0.00005 0.00005 -0.00004 0.00001 2.05377 R12 2.04682 -0.00001 0.00010 -0.00004 0.00007 2.04688 R13 2.05474 -0.00002 0.00013 -0.00005 0.00008 2.05482 R14 2.03830 0.00004 -0.00018 0.00005 -0.00013 2.03817 R15 8.53320 -0.00019 0.02318 0.00665 0.02983 8.56303 A1 1.33760 0.00027 -0.00196 0.00027 -0.00173 1.33588 A2 1.93330 0.00077 -0.00060 0.00097 0.00037 1.93367 A3 2.11123 0.00006 0.00046 -0.00018 0.00018 2.11141 A4 1.04308 0.00154 -0.00385 -0.00077 -0.00461 1.03847 A5 2.27419 -0.00211 0.00630 0.00147 0.00776 2.28195 A6 2.23855 -0.00084 0.00015 -0.00078 -0.00053 2.23802 A7 1.93962 0.00009 -0.00025 0.00012 -0.00013 1.93950 A8 2.71059 0.00016 0.00252 -0.00019 0.00243 2.71301 A9 1.49217 -0.00020 -0.00387 -0.00181 -0.00533 1.48685 A10 1.96128 0.00005 0.00009 -0.00048 0.00001 1.96129 A11 1.90912 -0.00007 -0.00029 -0.00015 -0.00044 1.90868 A12 1.90936 0.00008 -0.00042 -0.00002 -0.00044 1.90892 A13 1.90214 0.00011 0.00122 0.00055 0.00177 1.90391 A14 1.92738 -0.00002 -0.00015 -0.00024 -0.00038 1.92699 A15 1.88676 -0.00004 -0.00062 -0.00012 -0.00074 1.88602 A16 1.92873 -0.00006 0.00027 -0.00001 0.00026 1.92899 A17 1.88748 -0.00002 -0.00005 -0.00013 -0.00018 1.88730 A18 1.99440 0.00001 -0.00005 -0.00001 -0.00006 1.99434 A19 1.88594 0.00001 0.00062 0.00012 0.00074 1.88668 A20 1.89256 0.00001 -0.00030 0.00006 -0.00024 1.89231 A21 1.88662 0.00001 -0.00021 -0.00013 -0.00034 1.88628 A22 1.91405 -0.00002 -0.00003 0.00008 0.00005 1.91410 A23 0.90940 -0.00915 -0.00509 -0.00114 -0.00616 0.90324 D1 2.26757 -0.00131 0.00503 0.00243 0.00740 2.27497 D2 3.13914 0.00030 -0.00086 0.00105 0.00022 3.13936 D3 0.01163 0.00101 -0.00140 0.00057 -0.00080 0.01084 D4 2.63501 -0.00015 -0.00519 -0.00902 -0.01432 2.62070 D5 0.22730 -0.00004 -0.00181 -0.00129 -0.00308 0.22422 D6 0.46946 0.00009 -0.00879 -0.01061 -0.01949 0.44997 D7 -1.93826 0.00021 -0.00540 -0.00289 -0.00825 -1.94651 D8 -1.56303 -0.00028 -0.00519 -0.00873 -0.01392 -1.57695 D9 2.31244 -0.00016 -0.00181 -0.00101 -0.00268 2.30976 D10 0.91043 -0.00004 0.00552 0.00105 0.00659 0.91702 D11 3.02365 -0.00005 0.00489 0.00066 0.00557 3.02922 D12 -1.14898 -0.00001 0.00572 0.00097 0.00671 -1.14227 D13 1.94939 0.00085 0.00026 -0.00004 0.00019 1.94958 D14 -2.22057 0.00084 -0.00036 -0.00044 -0.00083 -2.22140 D15 -0.11002 0.00088 0.00047 -0.00012 0.00032 -0.10971 D16 -2.24654 -0.00080 0.00610 0.00159 0.00771 -2.23884 D17 -0.13332 -0.00082 0.00548 0.00119 0.00669 -0.12663 D18 1.97723 -0.00077 0.00631 0.00151 0.00783 1.98506 D19 1.60652 -0.00015 0.00304 0.00141 0.00445 1.61097 D20 -0.12043 0.00095 0.00106 0.00009 0.00112 -0.11931 D21 -1.51830 0.00067 0.00241 0.00082 0.00323 -1.51507 D22 1.81143 0.00002 -0.00008 -0.00088 -0.00088 1.81055 D23 -2.36249 0.00003 -0.00053 -0.00090 -0.00135 -2.36385 D24 -0.22683 0.00002 -0.00014 -0.00072 -0.00078 -0.22761 D25 -1.02275 -0.00004 -0.00047 0.00191 0.00136 -1.02139 D26 1.08651 -0.00003 -0.00092 0.00188 0.00089 1.08740 D27 -3.06101 -0.00004 -0.00053 0.00207 0.00146 -3.05955 Item Value Threshold Converged? Maximum Force 0.000429 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.020996 0.001800 NO RMS Displacement 0.006566 0.001200 NO Predicted change in Energy=-2.531023D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.683040 0.895022 -0.160979 2 8 0 -0.692439 1.566442 0.505079 3 7 0 1.454916 -1.337928 -0.714720 4 1 0 1.949619 -2.203748 -0.865623 5 6 0 -1.700430 -0.546763 0.228200 6 1 0 -1.744694 -0.626775 1.306766 7 1 0 -2.555235 -1.028044 -0.220032 8 1 0 -0.779467 -1.016465 -0.107001 9 6 0 2.078907 -0.507599 0.349011 10 1 0 2.094599 -1.087550 1.263699 11 1 0 3.094166 -0.187107 0.127894 12 1 0 1.452819 0.355606 0.510769 13 8 0 -2.392230 1.461400 -0.949526 14 1 0 1.476041 -0.759885 -1.746780 15 1 0 -0.675526 2.502307 0.254592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369573 0.000000 3 N 3.890946 3.812402 0.000000 4 H 4.826500 4.803501 1.008537 0.000000 5 C 1.493488 2.357614 3.386923 4.155106 0.000000 6 H 2.115170 2.561278 3.850928 4.566625 1.082436 7 H 2.112438 3.275233 4.052414 4.700295 1.078533 8 H 2.114980 2.655867 2.337761 3.071328 1.086809 9 C 4.047182 3.465020 1.486719 2.090208 3.781470 10 H 4.497873 3.922596 2.094284 2.408512 3.970763 11 H 4.906745 4.189938 2.172907 2.522677 4.809112 12 H 3.252050 2.463390 2.090427 2.948144 3.291974 13 O 1.202307 2.239688 4.763602 5.682605 2.428651 14 H 3.902982 3.896790 1.183101 1.756546 3.746456 15 H 1.941945 0.968955 4.497305 5.503928 3.216824 6 7 8 9 10 6 H 0.000000 7 H 1.774572 0.000000 8 H 1.755637 1.779399 0.000000 9 C 3.943529 4.697866 2.938911 0.000000 10 H 3.867084 4.881184 3.184985 1.083163 0.000000 11 H 4.999761 5.722233 3.968380 1.087363 1.760677 12 H 3.438426 4.302680 2.692085 1.078553 1.749710 13 O 3.141756 2.599243 3.074194 5.055119 5.614904 14 H 4.440157 4.319034 2.800361 2.195321 3.090787 15 H 3.470064 4.027648 3.538830 4.081098 4.645317 11 12 13 14 15 11 H 0.000000 12 H 1.770636 0.000000 13 O 5.829147 4.259066 0.000000 14 H 2.541811 2.518211 4.531362 0.000000 15 H 4.632449 3.033778 2.341039 4.390516 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.496512 0.014956 -0.003467 2 8 0 -0.923000 -1.190583 -0.309225 3 7 0 2.305630 0.665534 0.506363 4 1 0 3.147237 1.221053 0.521919 5 6 0 -0.813521 1.126516 -0.730423 6 1 0 -0.778973 0.896078 -1.787481 7 1 0 -1.350899 2.046611 -0.563438 8 1 0 0.208437 1.211441 -0.370503 9 6 0 2.494351 -0.627950 -0.201887 10 1 0 2.813922 -0.414338 -1.214550 11 1 0 3.227254 -1.286506 0.258020 12 1 0 1.538839 -1.125855 -0.250501 13 8 0 -2.415162 0.084982 0.769008 14 1 0 2.015478 0.471696 1.636834 15 1 0 -1.361316 -1.915235 0.161554 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3958942 1.4082696 1.2849672 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 238.6943462844 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.40D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000350 0.000060 0.000509 Ang= 0.07 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320409. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.207151033 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000238262 -0.000012571 0.000112037 2 8 -0.000125165 0.000185398 -0.000198377 3 7 0.001386889 0.045095509 -0.080845982 4 1 0.000194652 -0.000065745 0.000163605 5 6 -0.000053941 -0.000027358 -0.000243593 6 1 -0.000012816 0.000015450 0.000003975 7 1 -0.000042702 -0.000097646 0.000006507 8 1 -0.000080419 0.000018668 0.000048631 9 6 0.000076699 -0.000061775 -0.000004108 10 1 -0.000004754 0.000002153 -0.000012691 11 1 -0.000033039 0.000024752 0.000009331 12 1 -0.000024349 0.000068356 -0.000017663 13 8 0.000135866 -0.000115989 0.000205795 14 1 -0.001698806 -0.045045756 0.080719337 15 1 0.000043622 0.000016555 0.000053197 ------------------------------------------------------------------- Cartesian Forces: Max 0.080845982 RMS 0.019504773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091382528 RMS 0.011402901 Search for a local minimum. Step number 58 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 50 52 53 54 55 56 57 58 DE= -3.98D-06 DEPred=-2.53D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 4.99D-02 DXNew= 2.4573D+00 1.4982D-01 Trust test= 1.57D+00 RLast= 4.99D-02 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 -1 -1 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00034 0.00075 0.00195 0.00414 0.00547 Eigenvalues --- 0.01067 0.01384 0.02430 0.03960 0.04016 Eigenvalues --- 0.05893 0.06350 0.07459 0.08265 0.09155 Eigenvalues --- 0.14444 0.15191 0.16308 0.17357 0.17630 Eigenvalues --- 0.18311 0.19577 0.20181 0.22158 0.27138 Eigenvalues --- 0.32240 0.34735 0.35543 0.35983 0.36044 Eigenvalues --- 0.36548 0.37174 0.40280 0.44057 0.50086 Eigenvalues --- 0.55403 0.98707 1.461611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-2.68194857D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.11981 -1.15578 -0.47526 0.79146 -0.28022 Iteration 1 RMS(Cart)= 0.00598726 RMS(Int)= 0.00003337 Iteration 2 RMS(Cart)= 0.00002546 RMS(Int)= 0.00002831 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002831 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58812 -0.00003 -0.00001 -0.00040 -0.00041 2.58770 R2 7.35282 -0.00013 0.00354 -0.00399 -0.00045 7.35237 R3 2.82228 0.00004 0.00019 -0.00013 0.00006 2.82234 R4 2.27203 -0.00108 -0.00010 -0.00005 -0.00015 2.27188 R5 1.83106 0.00000 -0.00002 -0.00002 -0.00003 1.83103 R6 1.90586 0.00013 -0.00005 0.00013 0.00008 1.90594 R7 2.80949 0.00001 -0.00021 0.00022 0.00002 2.80951 R8 2.23574 -0.09138 0.00000 0.00000 0.00000 2.23574 R9 2.04551 0.00000 0.00008 0.00007 0.00015 2.04566 R10 2.03813 0.00007 0.00001 0.00009 0.00010 2.03824 R11 2.05377 -0.00009 -0.00008 -0.00019 -0.00028 2.05349 R12 2.04688 -0.00001 -0.00002 0.00001 -0.00001 2.04687 R13 2.05482 -0.00003 0.00001 -0.00001 0.00000 2.05482 R14 2.03817 0.00007 -0.00004 0.00011 0.00007 2.03824 R15 8.56303 -0.00004 0.00187 -0.01357 -0.01170 8.55133 A1 1.33588 0.00027 -0.00162 0.00239 0.00080 1.33668 A2 1.93367 0.00078 0.00122 0.00040 0.00159 1.93526 A3 2.11141 0.00003 -0.00012 -0.00008 -0.00014 2.11127 A4 1.03847 0.00159 -0.00157 0.00087 -0.00070 1.03777 A5 2.28195 -0.00217 0.00489 -0.00332 0.00158 2.28353 A6 2.23802 -0.00082 -0.00108 -0.00032 -0.00144 2.23658 A7 1.93950 0.00013 0.00013 0.00028 0.00041 1.93991 A8 2.71301 0.00014 0.00370 0.00339 0.00722 2.72024 A9 1.48685 -0.00009 -0.00217 -0.00076 -0.00290 1.48395 A10 1.96129 -0.00002 0.00027 -0.00070 -0.00042 1.96087 A11 1.90868 -0.00005 -0.00036 0.00005 -0.00031 1.90837 A12 1.90892 0.00011 -0.00016 0.00012 -0.00004 1.90888 A13 1.90391 0.00003 0.00144 -0.00033 0.00112 1.90502 A14 1.92699 -0.00004 -0.00051 0.00011 -0.00040 1.92659 A15 1.88602 0.00000 -0.00056 0.00014 -0.00042 1.88560 A16 1.92899 -0.00005 0.00017 -0.00010 0.00007 1.92906 A17 1.88730 0.00000 -0.00013 0.00022 0.00010 1.88740 A18 1.99434 0.00003 -0.00007 0.00010 0.00003 1.99437 A19 1.88668 -0.00002 0.00031 -0.00003 0.00027 1.88695 A20 1.89231 0.00000 -0.00003 0.00004 0.00001 1.89233 A21 1.88628 0.00002 -0.00002 0.00007 0.00004 1.88633 A22 1.91410 -0.00003 -0.00005 -0.00040 -0.00045 1.91365 A23 0.90324 -0.00905 -0.00389 0.00301 -0.00084 0.90239 D1 2.27497 -0.00135 0.00516 -0.00255 0.00265 2.27762 D2 3.13936 0.00032 0.00138 -0.00004 0.00133 3.14069 D3 0.01084 0.00105 0.00037 0.00000 0.00035 0.01118 D4 2.62070 -0.00010 -0.00017 -0.00136 -0.00147 2.61922 D5 0.22422 -0.00006 -0.00307 -0.00431 -0.00736 0.21686 D6 0.44997 0.00019 -0.00422 0.00080 -0.00341 0.44656 D7 -1.94651 0.00022 -0.00712 -0.00216 -0.00930 -1.95580 D8 -1.57695 -0.00028 -0.00048 -0.00013 -0.00063 -1.57758 D9 2.30976 -0.00024 -0.00339 -0.00308 -0.00652 2.30324 D10 0.91702 -0.00005 0.00418 -0.00045 0.00372 0.92074 D11 3.02922 -0.00006 0.00323 -0.00021 0.00301 3.03223 D12 -1.14227 -0.00003 0.00423 -0.00046 0.00376 -1.13851 D13 1.94958 0.00088 -0.00040 0.00323 0.00284 1.95242 D14 -2.22140 0.00088 -0.00135 0.00348 0.00213 -2.21927 D15 -0.10971 0.00090 -0.00035 0.00322 0.00288 -0.10683 D16 -2.23884 -0.00083 0.00530 -0.00049 0.00481 -2.23403 D17 -0.12663 -0.00084 0.00435 -0.00025 0.00410 -0.12253 D18 1.98506 -0.00081 0.00535 -0.00050 0.00485 1.98991 D19 1.61097 -0.00017 0.00225 0.00230 0.00455 1.61552 D20 -0.11931 0.00101 0.00105 0.00124 0.00229 -0.11703 D21 -1.51507 0.00068 0.00101 0.00235 0.00336 -1.51172 D22 1.81055 0.00004 0.00316 0.00181 0.00492 1.81547 D23 -2.36385 0.00006 0.00298 0.00210 0.00503 -2.35882 D24 -0.22761 0.00003 0.00309 0.00163 0.00467 -0.22294 D25 -1.02139 -0.00005 -0.00058 -0.00168 -0.00221 -1.02360 D26 1.08740 -0.00003 -0.00076 -0.00140 -0.00210 1.08529 D27 -3.05955 -0.00006 -0.00065 -0.00186 -0.00245 -3.06200 Item Value Threshold Converged? Maximum Force 0.000344 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.017667 0.001800 NO RMS Displacement 0.005991 0.001200 NO Predicted change in Energy=-1.713124D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.680070 0.895670 -0.159825 2 8 0 -0.690089 1.565250 0.508552 3 7 0 1.454292 -1.342573 -0.710877 4 1 0 1.953964 -2.205660 -0.861345 5 6 0 -1.700632 -0.547175 0.225371 6 1 0 -1.750578 -0.629730 1.303576 7 1 0 -2.553927 -1.026380 -0.228064 8 1 0 -0.778791 -1.017703 -0.105762 9 6 0 2.078233 -0.505201 0.347359 10 1 0 2.099991 -1.081423 1.264271 11 1 0 3.091140 -0.180732 0.121299 12 1 0 1.448991 0.355950 0.508077 13 8 0 -2.388442 1.464148 -0.947475 14 1 0 1.466692 -0.767356 -1.744655 15 1 0 -0.672770 2.501830 0.260844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369354 0.000000 3 N 3.890709 3.813242 0.000000 4 H 4.828725 4.804935 1.008579 0.000000 5 C 1.493519 2.358756 3.385670 4.157835 0.000000 6 H 2.115032 2.564106 3.851929 4.571003 1.082515 7 H 2.112476 3.276132 4.049556 4.702428 1.078588 8 H 2.115708 2.656482 2.336314 3.074101 1.086662 9 C 4.042835 3.460687 1.486728 2.089970 3.781066 10 H 4.497312 3.919252 2.094357 2.409040 3.976112 11 H 4.899195 4.182835 2.172938 2.521724 4.806889 12 H 3.244752 2.457249 2.090660 2.948247 3.288721 13 O 1.202227 2.239340 4.764480 5.686071 2.427771 14 H 3.896081 3.894830 1.183101 1.756813 3.736498 15 H 1.942001 0.968938 4.499786 5.506315 3.217793 6 7 8 9 10 6 H 0.000000 7 H 1.774436 0.000000 8 H 1.755314 1.779365 0.000000 9 C 3.948373 4.696770 2.937782 0.000000 10 H 3.877171 4.887642 3.188799 1.083158 0.000000 11 H 5.004159 5.718737 3.965910 1.087365 1.760683 12 H 3.441167 4.298383 2.688259 1.078590 1.749764 13 O 3.139813 2.597627 3.075555 5.050358 5.614070 14 H 4.434127 4.304941 2.791207 2.195275 3.090848 15 H 3.472122 4.028157 3.540163 4.076486 4.640558 11 12 13 14 15 11 H 0.000000 12 H 1.770389 0.000000 13 O 5.820114 4.251191 0.000000 14 H 2.542586 2.517326 4.525170 0.000000 15 H 4.624136 3.027837 2.341015 4.391685 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495098 0.014701 -0.003238 2 8 0 -0.922234 -1.190456 -0.310736 3 7 0 2.307056 0.667647 0.501642 4 1 0 3.152230 1.217783 0.517834 5 6 0 -0.813530 1.128533 -0.728111 6 1 0 -0.782960 0.901965 -1.786208 7 1 0 -1.349933 2.048351 -0.556183 8 1 0 0.209793 1.211967 -0.372183 9 6 0 2.491074 -0.630904 -0.198546 10 1 0 2.814479 -0.424943 -1.211572 11 1 0 3.219268 -1.290562 0.267229 12 1 0 1.533298 -1.124558 -0.246798 13 8 0 -2.413952 0.083782 0.768957 14 1 0 2.010336 0.481810 1.631752 15 1 0 -1.361088 -1.915930 0.158237 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3945828 1.4100927 1.2854573 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 238.7362891111 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.40D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000154 -0.000066 0.000144 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4320409. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.207153739 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021258 -0.000137253 0.000022094 2 8 -0.000009026 0.000054712 -0.000050734 3 7 0.000736077 0.044887135 -0.080925392 4 1 0.000135162 -0.000047682 0.000113843 5 6 0.000046966 -0.000000397 -0.000005169 6 1 -0.000013853 0.000003362 0.000003655 7 1 -0.000010036 -0.000019461 0.000006352 8 1 -0.000020411 -0.000001694 -0.000007330 9 6 0.000092369 0.000038222 0.000014544 10 1 -0.000006999 -0.000008252 -0.000018844 11 1 -0.000011406 -0.000004763 -0.000004510 12 1 -0.000011658 -0.000003387 -0.000012693 13 8 0.000049349 0.000080367 0.000012422 14 1 -0.000962701 -0.044852256 0.080837956 15 1 0.000007423 0.000011346 0.000013807 ------------------------------------------------------------------- Cartesian Forces: Max 0.080925392 RMS 0.019500328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091375563 RMS 0.011401876 Search for a local minimum. Step number 59 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 50 52 53 54 55 56 57 58 59 DE= -2.71D-06 DEPred=-1.71D-06 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 2.4573D+00 7.7113D-02 Trust test= 1.58D+00 RLast= 2.57D-02 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 -1 -1 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00035 0.00070 0.00202 0.00424 0.00564 Eigenvalues --- 0.01004 0.01393 0.02437 0.03195 0.04018 Eigenvalues --- 0.05897 0.06381 0.07426 0.08265 0.09583 Eigenvalues --- 0.14253 0.15488 0.16305 0.16987 0.17642 Eigenvalues --- 0.18482 0.19648 0.20571 0.21846 0.26705 Eigenvalues --- 0.32269 0.34670 0.35548 0.35989 0.36042 Eigenvalues --- 0.36539 0.37219 0.39135 0.43561 0.49338 Eigenvalues --- 0.55286 0.97630 1.377401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-2.67520771D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.17279 -0.02272 -0.24220 0.04743 0.04471 Iteration 1 RMS(Cart)= 0.00153364 RMS(Int)= 0.00000866 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000853 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000853 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58770 0.00001 -0.00009 0.00008 -0.00001 2.58770 R2 7.35237 -0.00013 -0.00109 -0.00093 -0.00202 7.35035 R3 2.82234 0.00002 0.00004 0.00001 0.00006 2.82240 R4 2.27188 -0.00085 -0.00004 0.00007 0.00003 2.27191 R5 1.83103 0.00001 -0.00001 0.00001 0.00000 1.83103 R6 1.90594 0.00009 0.00005 0.00012 0.00016 1.90610 R7 2.80951 0.00002 0.00007 0.00024 0.00030 2.80981 R8 2.23574 -0.09138 0.00000 0.00000 0.00000 2.23574 R9 2.04566 0.00000 0.00006 -0.00003 0.00004 2.04569 R10 2.03824 0.00001 0.00003 0.00000 0.00003 2.03827 R11 2.05349 -0.00001 -0.00010 0.00004 -0.00006 2.05343 R12 2.04687 -0.00001 -0.00002 -0.00003 -0.00004 2.04683 R13 2.05482 -0.00001 -0.00001 -0.00003 -0.00004 2.05478 R14 2.03824 0.00000 0.00003 -0.00005 -0.00002 2.03822 R15 8.55133 0.00003 -0.00452 -0.00177 -0.00629 8.54504 A1 1.33668 0.00021 -0.00088 0.00060 -0.00027 1.33641 A2 1.93526 0.00059 0.00041 0.00005 0.00046 1.93572 A3 2.11127 0.00010 -0.00010 -0.00014 -0.00023 2.11104 A4 1.03777 0.00152 0.00007 0.00014 0.00021 1.03798 A5 2.28353 -0.00218 0.00138 -0.00090 0.00049 2.28402 A6 2.23658 -0.00069 -0.00031 0.00008 -0.00023 2.23635 A7 1.93991 0.00003 0.00013 -0.00005 0.00008 1.93998 A8 2.72024 0.00006 0.00145 0.00065 0.00214 2.72238 A9 1.48395 0.00003 0.00027 -0.00027 0.00000 1.48395 A10 1.96087 -0.00007 -0.00020 -0.00065 -0.00085 1.96002 A11 1.90837 -0.00001 -0.00012 0.00004 -0.00009 1.90828 A12 1.90888 0.00002 0.00002 0.00000 0.00002 1.90890 A13 1.90502 0.00001 0.00027 -0.00004 0.00022 1.90525 A14 1.92659 -0.00001 -0.00015 -0.00005 -0.00020 1.92639 A15 1.88560 0.00001 -0.00015 0.00013 -0.00002 1.88558 A16 1.92906 -0.00001 0.00014 -0.00007 0.00007 1.92913 A17 1.88740 -0.00002 0.00005 -0.00013 -0.00008 1.88732 A18 1.99437 0.00000 0.00001 -0.00014 -0.00013 1.99425 A19 1.88695 -0.00002 -0.00010 0.00003 -0.00006 1.88689 A20 1.89233 0.00001 0.00005 0.00005 0.00009 1.89242 A21 1.88633 0.00002 0.00010 0.00002 0.00012 1.88644 A22 1.91365 0.00001 -0.00010 0.00017 0.00007 1.91372 A23 0.90239 -0.00906 -0.00112 0.00078 -0.00033 0.90206 D1 2.27762 -0.00137 0.00136 -0.00056 0.00080 2.27842 D2 3.14069 0.00031 0.00057 0.00000 0.00057 3.14126 D3 0.01118 0.00107 0.00026 0.00018 0.00043 0.01161 D4 2.61922 -0.00013 0.00322 -0.00262 0.00060 2.61983 D5 0.21686 -0.00014 -0.00045 -0.00108 -0.00153 0.21533 D6 0.44656 0.00032 0.00195 -0.00207 -0.00012 0.44645 D7 -1.95580 0.00031 -0.00171 -0.00053 -0.00225 -1.95805 D8 -1.57758 -0.00029 0.00264 -0.00248 0.00017 -1.57742 D9 2.30324 -0.00030 -0.00102 -0.00094 -0.00196 2.30127 D10 0.92074 -0.00005 0.00247 -0.00195 0.00051 0.92125 D11 3.03223 -0.00006 0.00222 -0.00200 0.00022 3.03245 D12 -1.13851 -0.00006 0.00256 -0.00211 0.00046 -1.13805 D13 1.95242 0.00093 0.00091 -0.00104 -0.00013 1.95229 D14 -2.21927 0.00092 0.00067 -0.00109 -0.00042 -2.21969 D15 -0.10683 0.00092 0.00101 -0.00120 -0.00018 -0.10701 D16 -2.23403 -0.00087 0.00281 -0.00215 0.00067 -2.23336 D17 -0.12253 -0.00088 0.00257 -0.00219 0.00038 -0.12216 D18 1.98991 -0.00087 0.00291 -0.00230 0.00061 1.99052 D19 1.61552 -0.00021 -0.00016 0.00032 0.00016 1.61569 D20 -0.11703 0.00100 0.00022 0.00021 0.00044 -0.11659 D21 -1.51172 0.00068 -0.00054 0.00053 -0.00001 -1.51173 D22 1.81547 0.00003 0.00172 0.00000 0.00170 1.81717 D23 -2.35882 0.00003 0.00182 -0.00012 0.00168 -2.35714 D24 -0.22294 0.00003 0.00164 0.00002 0.00164 -0.22130 D25 -1.02360 -0.00003 -0.00064 -0.00001 -0.00063 -1.02423 D26 1.08529 -0.00003 -0.00054 -0.00013 -0.00065 1.08465 D27 -3.06200 -0.00003 -0.00072 0.00001 -0.00069 -3.06270 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.005775 0.001800 NO RMS Displacement 0.001534 0.001200 NO Predicted change in Energy=-3.577262D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.679229 0.895528 -0.159847 2 8 0 -0.688982 1.564494 0.508744 3 7 0 1.453640 -1.343240 -0.709694 4 1 0 1.954937 -2.205467 -0.860273 5 6 0 -1.701033 -0.547523 0.224623 6 1 0 -1.751755 -0.630490 1.302780 7 1 0 -2.554527 -1.025875 -0.229378 8 1 0 -0.779422 -1.018728 -0.106078 9 6 0 2.078362 -0.504553 0.347265 10 1 0 2.102083 -1.080318 1.264388 11 1 0 3.090562 -0.179221 0.119389 12 1 0 1.448446 0.356016 0.508383 13 8 0 -2.387238 1.464783 -0.947282 14 1 0 1.463636 -0.767730 -1.743336 15 1 0 -0.671475 2.501238 0.261664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369349 0.000000 3 N 3.889638 3.811868 0.000000 4 H 4.828450 4.803865 1.008666 0.000000 5 C 1.493549 2.359150 3.384978 4.158353 0.000000 6 H 2.115011 2.564749 3.851314 4.571533 1.082534 7 H 2.112527 3.276445 4.049300 4.703694 1.078605 8 H 2.115873 2.656919 2.335857 3.074716 1.086630 9 C 4.041890 3.459079 1.486887 2.089614 3.781629 10 H 4.497859 3.918683 2.094423 2.408692 3.978527 11 H 4.897342 4.180561 2.172977 2.520923 4.806881 12 H 3.243448 2.455406 2.090744 2.948041 3.288787 13 O 1.202241 2.239203 4.763800 5.686193 2.427676 14 H 3.892488 3.891644 1.183101 1.757346 3.733160 15 H 1.942046 0.968940 4.498852 5.505439 3.218121 6 7 8 9 10 6 H 0.000000 7 H 1.774340 0.000000 8 H 1.755290 1.779397 0.000000 9 C 3.949514 4.697654 2.938847 0.000000 10 H 3.880191 4.890636 3.191401 1.083136 0.000000 11 H 5.005206 5.718871 3.966406 1.087344 1.760707 12 H 3.441736 4.298570 2.689029 1.078579 1.749812 13 O 3.139553 2.597450 3.075796 5.049329 5.614537 14 H 4.431297 4.301667 2.788354 2.194940 3.090587 15 H 3.472557 4.028341 3.540769 4.074766 4.639572 11 12 13 14 15 11 H 0.000000 12 H 1.770406 0.000000 13 O 5.817802 4.249800 0.000000 14 H 2.542238 2.516600 4.521841 0.000000 15 H 4.621474 3.026039 2.340862 4.389177 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494600 0.014492 -0.003265 2 8 0 -0.921108 -1.190168 -0.311517 3 7 0 2.306426 0.668118 0.500971 4 1 0 3.152591 1.216861 0.518130 5 6 0 -0.813979 1.129617 -0.727103 6 1 0 -0.783720 0.904227 -1.785482 7 1 0 -1.351045 2.048873 -0.554136 8 1 0 0.209420 1.213479 -0.371594 9 6 0 2.490624 -0.631196 -0.198090 10 1 0 2.815693 -0.426100 -1.210735 11 1 0 3.217679 -1.290910 0.269333 12 1 0 1.532573 -1.124192 -0.247350 13 8 0 -2.413622 0.082315 0.768862 14 1 0 2.007289 0.482556 1.630489 15 1 0 -1.359899 -1.916275 0.156537 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3943463 1.4108114 1.2858211 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 238.7507669231 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.40D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000265 0.000023 -0.000085 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4320409. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.207154152 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074462 -0.000088851 -0.000035199 2 8 -0.000001578 -0.000009640 -0.000001568 3 7 0.000659025 0.044933879 -0.080784425 4 1 0.000060095 0.000007986 0.000005500 5 6 0.000049129 0.000023325 0.000051112 6 1 -0.000000634 0.000001587 0.000000783 7 1 0.000002291 0.000003469 -0.000005723 8 1 0.000002025 0.000002115 -0.000001826 9 6 0.000024378 0.000024301 -0.000003607 10 1 -0.000001034 -0.000006093 -0.000001575 11 1 -0.000001443 -0.000000297 -0.000001024 12 1 -0.000000885 -0.000006307 -0.000004662 13 8 0.000036955 0.000070330 0.000001338 14 1 -0.000751849 -0.044955694 0.080783622 15 1 -0.000002012 -0.000000109 -0.000002746 ------------------------------------------------------------------- Cartesian Forces: Max 0.080784425 RMS 0.019489722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091358739 RMS 0.011399699 Search for a local minimum. Step number 60 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 50 52 53 54 55 56 57 58 59 60 DE= -4.13D-07 DEPred=-3.58D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 8.63D-03 DXMaxT set to 1.46D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 -1 -1 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00034 0.00073 0.00200 0.00406 0.00534 Eigenvalues --- 0.01090 0.01425 0.02465 0.02821 0.04086 Eigenvalues --- 0.05909 0.06401 0.07397 0.08265 0.09935 Eigenvalues --- 0.14413 0.15560 0.16264 0.17104 0.17676 Eigenvalues --- 0.18362 0.19627 0.20573 0.21917 0.26513 Eigenvalues --- 0.31911 0.34852 0.35574 0.35985 0.36032 Eigenvalues --- 0.36536 0.37202 0.38493 0.44277 0.48966 Eigenvalues --- 0.55224 0.96725 1.239471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-2.67179706D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.13610 -0.01798 -0.25237 0.13770 -0.00344 Iteration 1 RMS(Cart)= 0.00144712 RMS(Int)= 0.00000397 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000346 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000346 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58770 -0.00001 -0.00007 0.00006 -0.00001 2.58769 R2 7.35035 -0.00018 -0.00212 -0.00085 -0.00298 7.34737 R3 2.82240 -0.00002 0.00001 -0.00001 0.00000 2.82239 R4 2.27191 -0.00088 0.00000 -0.00002 -0.00002 2.27188 R5 1.83103 0.00000 0.00000 0.00001 0.00000 1.83103 R6 1.90610 0.00002 0.00006 0.00004 0.00010 1.90620 R7 2.80981 0.00001 0.00012 0.00010 0.00022 2.81003 R8 2.23574 -0.09136 0.00000 0.00000 0.00000 2.23574 R9 2.04569 0.00000 0.00001 -0.00002 -0.00001 2.04568 R10 2.03827 0.00000 0.00003 0.00000 0.00003 2.03829 R11 2.05343 0.00000 -0.00004 0.00001 -0.00003 2.05340 R12 2.04683 0.00000 -0.00002 0.00000 -0.00001 2.04682 R13 2.05478 0.00000 -0.00001 0.00000 -0.00002 2.05476 R14 2.03822 -0.00001 0.00002 -0.00002 0.00000 2.03822 R15 8.54504 0.00010 -0.00607 -0.00325 -0.00932 8.53572 A1 1.33641 0.00012 0.00031 0.00063 0.00093 1.33734 A2 1.93572 0.00052 0.00020 -0.00018 0.00002 1.93574 A3 2.11104 0.00015 -0.00007 -0.00008 -0.00015 2.11089 A4 1.03798 0.00159 0.00054 0.00018 0.00072 1.03869 A5 2.28402 -0.00220 -0.00078 -0.00103 -0.00181 2.28221 A6 2.23635 -0.00067 -0.00013 0.00026 0.00013 2.23647 A7 1.93998 -0.00001 0.00007 -0.00003 0.00005 1.94003 A8 2.72238 0.00005 0.00083 0.00083 0.00166 2.72404 A9 1.48395 0.00000 0.00033 -0.00032 0.00000 1.48395 A10 1.96002 -0.00003 -0.00016 -0.00025 -0.00043 1.95960 A11 1.90828 0.00000 0.00001 0.00002 0.00003 1.90831 A12 1.90890 -0.00001 0.00005 0.00000 0.00005 1.90895 A13 1.90525 0.00000 -0.00007 -0.00002 -0.00009 1.90516 A14 1.92639 0.00000 -0.00002 0.00005 0.00002 1.92641 A15 1.88558 0.00000 0.00005 0.00005 0.00010 1.88567 A16 1.92913 0.00000 -0.00002 -0.00009 -0.00011 1.92902 A17 1.88732 -0.00001 0.00002 -0.00002 0.00000 1.88732 A18 1.99425 0.00000 -0.00001 -0.00002 -0.00002 1.99422 A19 1.88689 -0.00001 -0.00007 0.00001 -0.00006 1.88683 A20 1.89242 0.00000 0.00004 0.00001 0.00005 1.89247 A21 1.88644 0.00001 0.00006 -0.00001 0.00006 1.88650 A22 1.91372 0.00000 -0.00005 0.00003 -0.00002 1.91370 A23 0.90206 -0.00899 0.00068 0.00091 0.00160 0.90366 D1 2.27842 -0.00141 -0.00056 -0.00083 -0.00138 2.27704 D2 3.14126 0.00033 0.00020 -0.00004 0.00016 3.14142 D3 0.01161 0.00109 0.00020 0.00004 0.00024 0.01185 D4 2.61983 -0.00012 0.00171 -0.00097 0.00074 2.62057 D5 0.21533 -0.00013 -0.00070 -0.00102 -0.00172 0.21361 D6 0.44645 0.00039 0.00207 -0.00004 0.00203 0.44848 D7 -1.95805 0.00038 -0.00034 -0.00009 -0.00043 -1.95848 D8 -1.57742 -0.00029 0.00171 -0.00076 0.00096 -1.57646 D9 2.30127 -0.00030 -0.00070 -0.00081 -0.00151 2.29976 D10 0.92125 -0.00005 -0.00040 -0.00030 -0.00070 0.92056 D11 3.03245 -0.00005 -0.00038 -0.00023 -0.00062 3.03183 D12 -1.13805 -0.00005 -0.00042 -0.00036 -0.00078 -1.13883 D13 1.95229 0.00092 0.00028 0.00090 0.00117 1.95347 D14 -2.21969 0.00092 0.00029 0.00097 0.00125 -2.21844 D15 -0.10701 0.00092 0.00025 0.00084 0.00109 -0.10592 D16 -2.23336 -0.00087 -0.00040 -0.00039 -0.00079 -2.23415 D17 -0.12216 -0.00087 -0.00038 -0.00032 -0.00071 -0.12287 D18 1.99052 -0.00087 -0.00042 -0.00045 -0.00086 1.98966 D19 1.61569 -0.00010 0.00001 0.00043 0.00043 1.61612 D20 -0.11659 0.00122 0.00019 0.00032 0.00051 -0.11608 D21 -1.51173 0.00079 0.00000 0.00053 0.00053 -1.51120 D22 1.81717 0.00002 0.00091 0.00060 0.00150 1.81867 D23 -2.35714 0.00002 0.00098 0.00058 0.00155 -2.35559 D24 -0.22130 0.00002 0.00086 0.00061 0.00146 -0.21983 D25 -1.02423 -0.00002 -0.00052 -0.00003 -0.00054 -1.02477 D26 1.08465 -0.00002 -0.00046 -0.00004 -0.00049 1.08415 D27 -3.06270 -0.00002 -0.00057 -0.00001 -0.00058 -3.06328 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.005617 0.001800 NO RMS Displacement 0.001447 0.001200 NO Predicted change in Energy=-1.059223D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.678167 0.895176 -0.160233 2 8 0 -0.689002 1.564103 0.509988 3 7 0 1.452972 -1.343445 -0.709388 4 1 0 1.955496 -2.204902 -0.860639 5 6 0 -1.701280 -0.547684 0.224871 6 1 0 -1.753456 -0.630157 1.302993 7 1 0 -2.554398 -1.025843 -0.230071 8 1 0 -0.779518 -1.019480 -0.104513 9 6 0 2.078122 -0.504200 0.347037 10 1 0 2.103377 -1.080009 1.264085 11 1 0 3.089743 -0.177889 0.118040 12 1 0 1.447570 0.355774 0.508840 13 8 0 -2.384266 1.464437 -0.949361 14 1 0 1.461535 -0.767724 -1.742925 15 1 0 -0.670723 2.500759 0.262622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369345 0.000000 3 N 3.888062 3.811662 0.000000 4 H 4.827479 4.803893 1.008719 0.000000 5 C 1.493547 2.359161 3.384581 4.158932 0.000000 6 H 2.115027 2.564507 3.852226 4.573560 1.082530 7 H 2.112575 3.276463 4.048412 4.703928 1.078619 8 H 2.115794 2.657199 2.335561 3.075265 1.086614 9 C 4.040456 3.458527 1.487003 2.089475 3.781627 10 H 4.497790 3.918849 2.094521 2.408673 3.979794 11 H 4.895086 4.179363 2.173057 2.520538 4.806461 12 H 3.241734 2.454587 2.090803 2.947970 3.288181 13 O 1.202230 2.239096 4.760901 5.683788 2.427739 14 H 3.889457 3.890738 1.183101 1.757244 3.731493 15 H 1.942073 0.968942 4.498088 5.504724 3.218148 6 7 8 9 10 6 H 0.000000 7 H 1.774362 0.000000 8 H 1.755335 1.779327 0.000000 9 C 3.951039 4.697384 2.938626 0.000000 10 H 3.883175 4.891862 3.191835 1.083130 0.000000 11 H 5.006520 5.718089 3.965979 1.087334 1.760726 12 H 3.442282 4.297744 2.688392 1.078579 1.749844 13 O 3.139799 2.597656 3.075520 5.046690 5.613598 14 H 4.430881 4.299195 2.787489 2.194895 3.090565 15 H 3.472365 4.028387 3.541004 4.073457 4.639015 11 12 13 14 15 11 H 0.000000 12 H 1.770383 0.000000 13 O 5.813893 4.247169 0.000000 14 H 2.542078 2.516524 4.516909 0.000000 15 H 4.619217 3.024689 2.340747 4.387679 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.493919 0.014512 -0.003157 2 8 0 -0.921315 -1.190246 -0.312657 3 7 0 2.305500 0.668592 0.500458 4 1 0 3.152375 1.216305 0.518579 5 6 0 -0.814370 1.129590 -0.728069 6 1 0 -0.785491 0.904073 -1.786454 7 1 0 -1.351212 2.048877 -0.554488 8 1 0 0.209441 1.213576 -0.373826 9 6 0 2.489829 -0.631479 -0.197407 10 1 0 2.816413 -0.427376 -1.209758 11 1 0 3.215780 -1.291299 0.271559 12 1 0 1.531510 -1.123866 -0.247533 13 8 0 -2.411423 0.082285 0.770761 14 1 0 2.004843 0.483868 1.629710 15 1 0 -1.359492 -1.916357 0.155971 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3895562 1.4117593 1.2867685 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 238.7688354147 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.40D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000095 -0.000057 -0.000006 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4320409. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.207154297 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062942 -0.000059787 -0.000031328 2 8 0.000019079 -0.000018773 0.000028846 3 7 0.000636468 0.044935246 -0.080734763 4 1 0.000017591 0.000016286 0.000001788 5 6 0.000030308 0.000024261 0.000053169 6 1 0.000000900 0.000002657 -0.000002150 7 1 0.000006699 0.000012618 -0.000002989 8 1 0.000010608 -0.000005080 -0.000011856 9 6 -0.000011134 0.000029282 -0.000026894 10 1 -0.000001996 -0.000008057 -0.000002604 11 1 0.000002793 -0.000004893 -0.000002731 12 1 0.000005655 -0.000009425 0.000000975 13 8 0.000001387 0.000053193 -0.000021005 14 1 -0.000649358 -0.044961814 0.080761064 15 1 -0.000006058 -0.000005713 -0.000009522 ------------------------------------------------------------------- Cartesian Forces: Max 0.080761064 RMS 0.019483349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091339133 RMS 0.011397346 Search for a local minimum. Step number 61 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 50 52 53 54 55 56 57 58 59 60 61 DE= -1.45D-07 DEPred=-1.06D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.16D-02 DXMaxT set to 1.46D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 -1 -1 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 ITU= 0 Eigenvalues --- 0.00031 0.00070 0.00230 0.00402 0.00537 Eigenvalues --- 0.01114 0.01428 0.02467 0.02570 0.04022 Eigenvalues --- 0.05896 0.06370 0.07415 0.08265 0.08793 Eigenvalues --- 0.13688 0.14708 0.16364 0.17083 0.17650 Eigenvalues --- 0.18084 0.19590 0.19729 0.22003 0.26906 Eigenvalues --- 0.31977 0.34953 0.35533 0.35998 0.36032 Eigenvalues --- 0.36568 0.37160 0.39747 0.43923 0.49924 Eigenvalues --- 0.55360 0.96693 1.078711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-2.67047431D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.75404 -0.64854 -0.22905 0.14577 -0.02222 Iteration 1 RMS(Cart)= 0.00089647 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000183 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58769 0.00001 0.00005 0.00000 0.00005 2.58774 R2 7.34737 -0.00017 -0.00209 0.00050 -0.00159 7.34578 R3 2.82239 -0.00002 0.00000 -0.00005 -0.00005 2.82234 R4 2.27188 -0.00085 0.00000 0.00000 0.00001 2.27189 R5 1.83103 0.00000 0.00001 0.00000 0.00000 1.83104 R6 1.90620 -0.00001 0.00008 -0.00003 0.00005 1.90625 R7 2.81003 -0.00002 0.00018 -0.00007 0.00011 2.81014 R8 2.23574 -0.09134 0.00000 0.00000 0.00000 2.23574 R9 2.04568 0.00000 -0.00002 -0.00002 -0.00004 2.04565 R10 2.03829 -0.00001 0.00001 0.00000 0.00001 2.03830 R11 2.05340 0.00001 0.00001 0.00002 0.00003 2.05343 R12 2.04682 0.00000 -0.00001 0.00001 0.00000 2.04682 R13 2.05476 0.00000 -0.00002 0.00001 -0.00001 2.05476 R14 2.03822 -0.00001 -0.00001 -0.00001 -0.00002 2.03820 R15 8.53572 0.00009 -0.00558 -0.00042 -0.00600 8.52972 A1 1.33734 0.00011 0.00054 0.00020 0.00074 1.33808 A2 1.93574 0.00051 -0.00012 -0.00006 -0.00019 1.93556 A3 2.11089 0.00017 -0.00012 0.00002 -0.00009 2.11080 A4 1.03869 0.00161 0.00055 -0.00007 0.00047 1.03916 A5 2.28221 -0.00220 -0.00133 -0.00018 -0.00151 2.28070 A6 2.23647 -0.00069 0.00024 0.00003 0.00028 2.23675 A7 1.94003 -0.00002 -0.00001 -0.00002 -0.00003 1.94000 A8 2.72404 0.00002 0.00064 0.00059 0.00123 2.72527 A9 1.48395 -0.00001 0.00024 -0.00032 -0.00008 1.48387 A10 1.95960 0.00000 -0.00036 0.00007 -0.00028 1.95931 A11 1.90831 0.00000 0.00004 -0.00001 0.00003 1.90834 A12 1.90895 -0.00002 0.00004 0.00002 0.00006 1.90901 A13 1.90516 0.00000 -0.00014 0.00001 -0.00014 1.90502 A14 1.92641 0.00001 0.00004 0.00003 0.00007 1.92648 A15 1.88567 0.00000 0.00011 0.00000 0.00011 1.88578 A16 1.92902 0.00000 -0.00008 -0.00005 -0.00013 1.92889 A17 1.88732 -0.00001 -0.00002 -0.00001 -0.00003 1.88729 A18 1.99422 0.00000 -0.00004 -0.00001 -0.00005 1.99418 A19 1.88683 0.00001 -0.00007 0.00008 0.00001 1.88684 A20 1.89247 0.00000 0.00004 -0.00003 0.00001 1.89249 A21 1.88650 0.00000 0.00004 0.00000 0.00004 1.88654 A22 1.91370 0.00000 0.00005 -0.00003 0.00002 1.91372 A23 0.90366 -0.00900 0.00114 0.00013 0.00127 0.90493 D1 2.27704 -0.00142 -0.00112 -0.00027 -0.00139 2.27565 D2 3.14142 0.00033 0.00002 -0.00018 -0.00016 3.14126 D3 0.01185 0.00109 0.00016 -0.00018 -0.00002 0.01183 D4 2.62057 -0.00012 0.00049 0.00031 0.00079 2.62136 D5 0.21361 -0.00014 -0.00062 -0.00027 -0.00089 0.21272 D6 0.44848 0.00039 0.00151 0.00051 0.00202 0.45050 D7 -1.95848 0.00038 0.00040 -0.00007 0.00033 -1.95815 D8 -1.57646 -0.00028 0.00051 0.00047 0.00098 -1.57548 D9 2.29976 -0.00029 -0.00060 -0.00011 -0.00070 2.29906 D10 0.92056 -0.00005 -0.00078 -0.00079 -0.00158 0.91898 D11 3.03183 -0.00005 -0.00069 -0.00075 -0.00144 3.03039 D12 -1.13883 -0.00005 -0.00085 -0.00080 -0.00165 -1.14048 D13 1.95347 0.00091 0.00052 -0.00052 0.00001 1.95347 D14 -2.21844 0.00091 0.00062 -0.00047 0.00014 -2.21830 D15 -0.10592 0.00091 0.00046 -0.00052 -0.00007 -0.10598 D16 -2.23415 -0.00087 -0.00094 -0.00079 -0.00174 -2.23588 D17 -0.12287 -0.00086 -0.00085 -0.00075 -0.00160 -0.12447 D18 1.98966 -0.00087 -0.00101 -0.00080 -0.00181 1.98785 D19 1.61612 -0.00009 -0.00012 0.00021 0.00009 1.61621 D20 -0.11608 0.00123 0.00017 0.00001 0.00018 -0.11589 D21 -1.51120 0.00080 0.00006 0.00021 0.00026 -1.51093 D22 1.81867 0.00001 0.00068 0.00017 0.00086 1.81953 D23 -2.35559 0.00001 0.00070 0.00012 0.00082 -2.35477 D24 -0.21983 0.00001 0.00068 0.00013 0.00082 -0.21902 D25 -1.02477 -0.00001 -0.00017 -0.00042 -0.00060 -1.02537 D26 1.08415 -0.00001 -0.00016 -0.00048 -0.00064 1.08352 D27 -3.06328 -0.00001 -0.00018 -0.00046 -0.00064 -3.06392 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003765 0.001800 NO RMS Displacement 0.000897 0.001200 YES Predicted change in Energy=-5.646479D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.677619 0.894920 -0.160623 2 8 0 -0.689308 1.563947 0.510808 3 7 0 1.452651 -1.343544 -0.709419 4 1 0 1.956125 -2.204368 -0.861280 5 6 0 -1.701384 -0.547703 0.225222 6 1 0 -1.753529 -0.629628 1.303367 7 1 0 -2.554667 -1.025783 -0.229506 8 1 0 -0.779836 -1.019996 -0.104102 9 6 0 2.077789 -0.504159 0.346987 10 1 0 2.103748 -1.080201 1.263869 11 1 0 3.089133 -0.177267 0.117613 12 1 0 1.446846 0.355430 0.509245 13 8 0 -2.382273 1.464048 -0.951141 14 1 0 1.460728 -0.767245 -1.742638 15 1 0 -0.670399 2.500462 0.262946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369371 0.000000 3 N 3.887221 3.811882 0.000000 4 H 4.827070 4.804284 1.008745 0.000000 5 C 1.493519 2.359009 3.384502 4.159615 0.000000 6 H 2.115012 2.563687 3.852347 4.574608 1.082510 7 H 2.112595 3.276329 4.048443 4.704832 1.078624 8 H 2.115682 2.657644 2.335614 3.075962 1.086630 9 C 4.039576 3.458428 1.487064 2.089360 3.781384 10 H 4.497668 3.919156 2.094550 2.408693 3.980122 11 H 4.893764 4.178881 2.173075 2.520135 4.806023 12 H 3.240687 2.454316 2.090858 2.947926 3.287502 13 O 1.202232 2.239064 4.758955 5.682170 2.427876 14 H 3.887774 3.890390 1.183101 1.757138 3.730901 15 H 1.942078 0.968944 4.497690 5.504356 3.218021 6 7 8 9 10 6 H 0.000000 7 H 1.774390 0.000000 8 H 1.755401 1.779265 0.000000 9 C 3.950874 4.697242 2.938637 0.000000 10 H 3.883705 4.892234 3.192182 1.083130 0.000000 11 H 5.006198 5.717775 3.965888 1.087331 1.760732 12 H 3.441420 4.297163 2.688141 1.078568 1.749862 13 O 3.140319 2.598026 3.075021 5.044911 5.612830 14 H 4.430411 4.298815 2.787259 2.194656 3.090388 15 H 3.471759 4.028322 3.541231 4.072756 4.638845 11 12 13 14 15 11 H 0.000000 12 H 1.770381 0.000000 13 O 5.811406 4.245458 0.000000 14 H 2.541714 2.516261 4.513734 0.000000 15 H 4.617947 3.023996 2.340656 4.386568 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.493559 0.014626 -0.003075 2 8 0 -0.921737 -1.190327 -0.313374 3 7 0 2.305008 0.668843 0.500290 4 1 0 3.152422 1.215742 0.519215 5 6 0 -0.814536 1.129295 -0.729052 6 1 0 -0.785782 0.902931 -1.787239 7 1 0 -1.351528 2.048611 -0.556057 8 1 0 0.209290 1.213849 -0.374938 9 6 0 2.489275 -0.631583 -0.197060 10 1 0 2.816706 -0.427910 -1.209224 11 1 0 3.214609 -1.291533 0.272669 12 1 0 1.530793 -1.123574 -0.247718 13 8 0 -2.409860 0.082586 0.772255 14 1 0 2.003525 0.484155 1.629328 15 1 0 -1.359397 -1.916271 0.155999 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3861177 1.4122844 1.2874068 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 238.7790324538 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.40D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000122 -0.000042 0.000018 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4320423. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.207154376 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030172 -0.000012972 -0.000016501 2 8 0.000022046 -0.000007818 0.000024315 3 7 0.000650799 0.045002179 -0.080702795 4 1 -0.000006126 0.000010325 0.000003194 5 6 0.000000611 0.000007358 0.000023404 6 1 0.000003878 0.000001226 -0.000002810 7 1 0.000007189 0.000010466 -0.000003110 8 1 0.000009089 -0.000005358 -0.000001713 9 6 -0.000016637 0.000006918 -0.000014148 10 1 -0.000001073 -0.000002315 0.000000089 11 1 0.000001975 -0.000002663 -0.000001353 12 1 0.000002749 -0.000005020 0.000002461 13 8 -0.000009390 0.000015187 -0.000014387 14 1 -0.000630237 -0.045011267 0.080709971 15 1 -0.000004700 -0.000006245 -0.000006615 ------------------------------------------------------------------- Cartesian Forces: Max 0.080709971 RMS 0.019481659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091313380 RMS 0.011394189 Search for a local minimum. Step number 62 out of a maximum of 100 on scan point 13 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 50 52 53 54 55 56 57 58 59 60 61 62 DE= -7.88D-08 DEPred=-5.65D-08 R= 1.40D+00 Trust test= 1.40D+00 RLast= 8.57D-03 DXMaxT set to 1.46D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 -1 -1 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 ITU= 1 0 Eigenvalues --- 0.00030 0.00070 0.00209 0.00419 0.00570 Eigenvalues --- 0.01079 0.01414 0.02270 0.02559 0.03938 Eigenvalues --- 0.05889 0.06363 0.07435 0.08270 0.09336 Eigenvalues --- 0.12512 0.14645 0.16328 0.16894 0.17592 Eigenvalues --- 0.18126 0.19512 0.19671 0.21855 0.26908 Eigenvalues --- 0.32178 0.34771 0.35495 0.35998 0.36054 Eigenvalues --- 0.36554 0.37159 0.39759 0.42899 0.49893 Eigenvalues --- 0.55414 0.97931 1.035511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 62 61 60 59 58 RFO step: Lambda=-2.66862443D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.24786 -0.25409 -0.03522 0.02730 0.01416 Iteration 1 RMS(Cart)= 0.00026087 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000132 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58774 0.00001 0.00002 0.00005 0.00006 2.58780 R2 7.34578 -0.00016 -0.00029 0.00023 -0.00006 7.34572 R3 2.82234 -0.00001 -0.00002 -0.00001 -0.00002 2.82232 R4 2.27189 -0.00086 0.00000 0.00000 0.00000 2.27189 R5 1.83104 0.00000 0.00000 0.00000 0.00000 1.83104 R6 1.90625 -0.00001 0.00000 -0.00001 -0.00001 1.90624 R7 2.81014 -0.00002 0.00001 -0.00003 -0.00001 2.81013 R8 2.23574 -0.09131 0.00000 0.00000 0.00000 2.23574 R9 2.04565 0.00000 -0.00001 0.00000 -0.00002 2.04563 R10 2.03830 -0.00001 0.00000 -0.00001 -0.00001 2.03829 R11 2.05343 0.00001 0.00001 0.00001 0.00002 2.05346 R12 2.04682 0.00000 0.00000 0.00000 0.00000 2.04682 R13 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R14 2.03820 -0.00001 -0.00001 -0.00001 -0.00001 2.03818 R15 8.52972 0.00009 -0.00100 0.00036 -0.00064 8.52908 A1 1.33808 0.00008 0.00018 -0.00009 0.00009 1.33817 A2 1.93556 0.00053 -0.00009 -0.00004 -0.00013 1.93543 A3 2.11080 0.00019 -0.00001 0.00000 -0.00001 2.11079 A4 1.03916 0.00165 0.00011 -0.00001 0.00010 1.03927 A5 2.28070 -0.00221 -0.00041 0.00009 -0.00031 2.28039 A6 2.23675 -0.00072 0.00010 0.00004 0.00014 2.23688 A7 1.94000 -0.00002 -0.00002 -0.00004 -0.00006 1.93994 A8 2.72527 0.00000 0.00010 0.00004 0.00014 2.72541 A9 1.48387 -0.00001 0.00002 -0.00013 -0.00011 1.48377 A10 1.95931 0.00001 -0.00003 0.00000 -0.00003 1.95928 A11 1.90834 0.00000 0.00002 -0.00001 0.00000 1.90835 A12 1.90901 -0.00001 0.00001 -0.00002 -0.00001 1.90900 A13 1.90502 0.00000 -0.00006 0.00002 -0.00003 1.90499 A14 1.92648 0.00001 0.00003 0.00003 0.00006 1.92654 A15 1.88578 0.00000 0.00003 -0.00001 0.00002 1.88580 A16 1.92889 0.00000 -0.00004 0.00000 -0.00004 1.92885 A17 1.88729 0.00000 -0.00001 -0.00001 -0.00002 1.88728 A18 1.99418 0.00000 -0.00001 -0.00001 -0.00001 1.99416 A19 1.88684 0.00000 0.00000 0.00002 0.00003 1.88687 A20 1.89249 0.00000 0.00000 -0.00001 -0.00001 1.89248 A21 1.88654 0.00000 0.00000 -0.00001 0.00000 1.88654 A22 1.91372 0.00000 0.00001 0.00001 0.00002 1.91373 A23 0.90493 -0.00898 0.00033 -0.00009 0.00025 0.90518 D1 2.27565 -0.00144 -0.00041 0.00001 -0.00039 2.27526 D2 3.14126 0.00034 -0.00008 -0.00004 -0.00012 3.14114 D3 0.01183 0.00109 -0.00003 -0.00004 -0.00007 0.01176 D4 2.62136 -0.00011 0.00019 -0.00017 0.00002 2.62138 D5 0.21272 -0.00011 -0.00004 0.00017 0.00013 0.21285 D6 0.45050 0.00038 0.00054 -0.00020 0.00034 0.45084 D7 -1.95815 0.00038 0.00031 0.00014 0.00045 -1.95770 D8 -1.57548 -0.00027 0.00024 -0.00022 0.00002 -1.57546 D9 2.29906 -0.00027 0.00001 0.00012 0.00013 2.29919 D10 0.91898 -0.00004 -0.00046 0.00020 -0.00026 0.91872 D11 3.03039 -0.00004 -0.00041 0.00021 -0.00019 3.03020 D12 -1.14048 -0.00004 -0.00048 0.00021 -0.00027 -1.14074 D13 1.95347 0.00090 -0.00004 0.00010 0.00006 1.95354 D14 -2.21830 0.00090 0.00001 0.00012 0.00013 -2.21817 D15 -0.10598 0.00090 -0.00006 0.00011 0.00006 -0.10593 D16 -2.23588 -0.00085 -0.00052 0.00021 -0.00031 -2.23620 D17 -0.12447 -0.00085 -0.00047 0.00022 -0.00025 -0.12471 D18 1.98785 -0.00085 -0.00054 0.00022 -0.00032 1.98753 D19 1.61621 -0.00004 -0.00005 -0.00008 -0.00013 1.61607 D20 -0.11589 0.00130 -0.00001 -0.00002 -0.00002 -0.11592 D21 -1.51093 0.00084 0.00002 -0.00009 -0.00007 -1.51101 D22 1.81953 0.00000 0.00006 0.00001 0.00008 1.81961 D23 -2.35477 0.00000 0.00005 -0.00001 0.00004 -2.35473 D24 -0.21902 0.00000 0.00006 0.00002 0.00008 -0.21894 D25 -1.02537 0.00000 -0.00009 0.00010 0.00001 -1.02536 D26 1.08352 0.00000 -0.00010 0.00008 -0.00002 1.08349 D27 -3.06392 0.00000 -0.00009 0.00010 0.00001 -3.06391 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000633 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-8.352044D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3694 -DE/DX = 0.0 ! ! R2 R(1,3) 3.8872 -DE/DX = -0.0002 ! ! R3 R(1,5) 1.4935 -DE/DX = 0.0 ! ! R4 R(1,13) 1.2022 -DE/DX = -0.0009 ! ! R5 R(2,15) 0.9689 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0087 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4871 -DE/DX = 0.0 ! ! R8 R(3,14) 1.1831 -DE/DX = -0.0913 ! ! R9 R(5,6) 1.0825 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0786 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0866 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0831 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0873 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0786 -DE/DX = 0.0 ! ! R15 R(13,14) 4.5137 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 76.6663 -DE/DX = 0.0001 ! ! A2 A(2,1,5) 110.8994 -DE/DX = 0.0005 ! ! A3 A(2,1,13) 120.9401 -DE/DX = 0.0002 ! ! A4 A(3,1,5) 59.5397 -DE/DX = 0.0017 ! ! A5 A(3,1,13) 130.6744 -DE/DX = -0.0022 ! ! A6 A(5,1,13) 128.1562 -DE/DX = -0.0007 ! ! A7 A(1,2,15) 111.1537 -DE/DX = 0.0 ! ! A8 A(1,3,4) 156.1465 -DE/DX = 0.0 ! ! A9 A(1,3,9) 85.0196 -DE/DX = 0.0 ! ! A10 A(4,3,9) 112.2604 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.34 -DE/DX = 0.0 ! ! A12 A(1,5,7) 109.3781 -DE/DX = 0.0 ! ! A13 A(1,5,8) 109.1497 -DE/DX = 0.0 ! ! A14 A(6,5,7) 110.3791 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.0475 -DE/DX = 0.0 ! ! A16 A(7,5,8) 110.5172 -DE/DX = 0.0 ! ! A17 A(3,9,10) 108.1338 -DE/DX = 0.0 ! ! A18 A(3,9,11) 114.2578 -DE/DX = 0.0 ! ! A19 A(3,9,12) 108.1081 -DE/DX = 0.0 ! ! A20 A(10,9,11) 108.4314 -DE/DX = 0.0 ! ! A21 A(10,9,12) 108.091 -DE/DX = 0.0 ! ! A22 A(11,9,12) 109.6478 -DE/DX = 0.0 ! ! A23 A(1,13,14) 51.8489 -DE/DX = -0.009 ! ! D1 D(3,1,2,15) 130.3851 -DE/DX = -0.0014 ! ! D2 D(5,1,2,15) 179.9808 -DE/DX = 0.0003 ! ! D3 D(13,1,2,15) 0.6778 -DE/DX = 0.0011 ! ! D4 D(2,1,3,4) 150.1929 -DE/DX = -0.0001 ! ! D5 D(2,1,3,9) 12.1878 -DE/DX = -0.0001 ! ! D6 D(5,1,3,4) 25.8115 -DE/DX = 0.0004 ! ! D7 D(5,1,3,9) -112.1936 -DE/DX = 0.0004 ! ! D8 D(13,1,3,4) -90.2685 -DE/DX = -0.0003 ! ! D9 D(13,1,3,9) 131.7265 -DE/DX = -0.0003 ! ! D10 D(2,1,5,6) 52.6536 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) 173.6288 -DE/DX = 0.0 ! ! D12 D(2,1,5,8) -65.3446 -DE/DX = 0.0 ! ! D13 D(3,1,5,6) 111.9258 -DE/DX = 0.0009 ! ! D14 D(3,1,5,7) -127.0991 -DE/DX = 0.0009 ! ! D15 D(3,1,5,8) -6.0724 -DE/DX = 0.0009 ! ! D16 D(13,1,5,6) -128.1067 -DE/DX = -0.0009 ! ! D17 D(13,1,5,7) -7.1315 -DE/DX = -0.0009 ! ! D18 D(13,1,5,8) 113.8951 -DE/DX = -0.0009 ! ! D19 D(2,1,13,14) 92.6019 -DE/DX = 0.0 ! ! D20 D(3,1,13,14) -6.6402 -DE/DX = 0.0013 ! ! D21 D(5,1,13,14) -86.57 -DE/DX = 0.0008 ! ! D22 D(1,3,9,10) 104.2513 -DE/DX = 0.0 ! ! D23 D(1,3,9,11) -134.9184 -DE/DX = 0.0 ! ! D24 D(1,3,9,12) -12.5488 -DE/DX = 0.0 ! ! D25 D(4,3,9,10) -58.7494 -DE/DX = 0.0 ! ! D26 D(4,3,9,11) 62.0809 -DE/DX = 0.0 ! ! D27 D(4,3,9,12) -175.5496 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02208918 RMS(Int)= 0.00257673 Iteration 2 RMS(Cart)= 0.00021588 RMS(Int)= 0.00256848 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00256848 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00256848 Iteration 1 RMS(Cart)= 0.00026769 RMS(Int)= 0.00003107 Iteration 2 RMS(Cart)= 0.00000325 RMS(Int)= 0.00003125 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.678122 0.895703 -0.160869 2 8 0 -0.689493 1.563342 0.511545 3 7 0 1.453095 -1.337706 -0.723116 4 1 0 1.957227 -2.197428 -0.878949 5 6 0 -1.704474 -0.547428 0.222856 6 1 0 -1.757098 -0.630844 1.300855 7 1 0 -2.558389 -1.023387 -0.232893 8 1 0 -0.783612 -1.020789 -0.106893 9 6 0 2.079094 -0.501568 0.335344 10 1 0 2.107159 -1.080973 1.250045 11 1 0 3.089729 -0.172805 0.105513 12 1 0 1.447545 0.356757 0.501826 13 8 0 -2.380502 1.464907 -0.951874 14 1 0 1.465899 -0.789008 -1.656858 15 1 0 -0.670051 2.500144 0.264815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369405 0.000000 3 N 3.886998 3.811975 0.000000 4 H 4.826889 4.804373 1.008739 0.000000 5 C 1.493508 2.359847 3.389637 4.164676 0.000000 6 H 2.114999 2.564613 3.860240 4.582788 1.082501 7 H 2.112572 3.276908 4.053532 4.710260 1.078617 8 H 2.115656 2.658770 2.341586 3.081030 1.086643 9 C 4.039216 3.458320 1.487058 2.089330 3.785517 10 H 4.497364 3.919062 2.094535 2.408644 3.983508 11 H 4.893370 4.178707 2.173061 2.520084 4.810249 12 H 3.240281 2.454154 2.090866 2.947911 3.290987 13 O 1.201258 2.238481 4.754307 5.677491 2.426210 14 H 3.867959 3.857622 1.083101 1.682317 3.693637 15 H 1.942072 0.968943 4.495870 5.502542 3.218615 6 7 8 9 10 6 H 0.000000 7 H 1.774412 0.000000 8 H 1.755417 1.779246 0.000000 9 C 3.957940 4.701216 2.942830 0.000000 10 H 3.890717 4.895892 3.193972 1.083133 0.000000 11 H 5.013021 5.721822 3.970764 1.087332 1.760729 12 H 3.447251 4.300246 2.691883 1.078560 1.749854 13 O 3.139362 2.596186 3.072903 5.041027 5.609729 14 H 4.377305 4.275221 2.741608 2.104162 2.991077 15 H 3.472482 4.028498 3.542320 4.071001 4.637669 11 12 13 14 15 11 H 0.000000 12 H 1.770387 0.000000 13 O 5.807202 4.242073 0.000000 14 H 2.474365 2.443979 4.513529 0.000000 15 H 4.615840 3.022332 2.340447 4.367337 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.493812 0.013807 -0.002299 2 8 0 -0.921368 -1.189610 -0.317521 3 7 0 2.303757 0.667611 0.507376 4 1 0 3.150962 1.214702 0.529475 5 6 0 -0.819020 1.132307 -0.726302 6 1 0 -0.792468 0.909502 -1.785293 7 1 0 -1.357497 2.049896 -0.548854 8 1 0 0.205522 1.217864 -0.374472 9 6 0 2.489137 -0.629656 -0.195529 10 1 0 2.817434 -0.421387 -1.206479 11 1 0 3.214300 -1.291389 0.271952 12 1 0 1.530899 -1.121779 -0.249259 13 8 0 -2.406309 0.079029 0.776235 14 1 0 2.025408 0.472629 1.535778 15 1 0 -1.357279 -1.917417 0.150591 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3933548 1.4135021 1.2879789 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 239.1973692366 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.40D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001453 -0.000426 -0.000247 Ang= -0.18 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320438. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221189717 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000841902 -0.000905400 0.000746292 2 8 -0.000000703 -0.000085092 0.000103868 3 7 0.005439287 0.030693745 -0.049572216 4 1 -0.000977540 -0.000667012 0.002052634 5 6 0.000156359 0.000009897 0.000251281 6 1 0.000035612 -0.000056791 -0.000009520 7 1 0.000009668 0.000042345 -0.000014877 8 1 -0.000010459 -0.000010380 0.000041274 9 6 -0.001038918 -0.003057471 0.003629782 10 1 0.000358182 0.000919632 0.000218492 11 1 0.000186691 0.000002352 -0.000360510 12 1 -0.000066235 0.000142774 0.000038205 13 8 -0.001072906 0.001027116 -0.001120618 14 1 -0.003861801 -0.028058588 0.044001425 15 1 0.000000862 0.000002873 -0.000005512 ------------------------------------------------------------------- Cartesian Forces: Max 0.049572216 RMS 0.011741201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050872883 RMS 0.006691172 Search for a local minimum. Step number 1 out of a maximum of 100 on scan point 14 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00030 0.00070 0.00209 0.00420 0.00570 Eigenvalues --- 0.01078 0.01414 0.02272 0.02561 0.03938 Eigenvalues --- 0.05889 0.06363 0.07435 0.08271 0.09337 Eigenvalues --- 0.12511 0.14643 0.16327 0.16895 0.17591 Eigenvalues --- 0.18125 0.19513 0.19672 0.21855 0.26916 Eigenvalues --- 0.32180 0.34769 0.35496 0.35998 0.36054 Eigenvalues --- 0.36554 0.37159 0.39757 0.42897 0.49893 Eigenvalues --- 0.55414 0.97927 1.036121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.38259692D-04 EMin= 2.98781477D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01833663 RMS(Int)= 0.00084747 Iteration 2 RMS(Cart)= 0.00075286 RMS(Int)= 0.00020020 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00020020 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020020 Iteration 1 RMS(Cart)= 0.00000593 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58780 0.00001 0.00000 0.00265 0.00265 2.59045 R2 7.34536 0.00138 0.00000 -0.02232 -0.02233 7.32303 R3 2.82232 0.00008 0.00000 0.00046 0.00046 2.82278 R4 2.27005 0.00258 0.00000 0.00222 0.00217 2.27222 R5 1.83104 0.00000 0.00000 -0.00035 -0.00035 1.83069 R6 1.90624 -0.00024 0.00000 -0.00198 -0.00198 1.90426 R7 2.81013 0.00115 0.00000 -0.00432 -0.00432 2.80581 R8 2.04676 -0.05087 0.00000 0.00000 0.00000 2.04676 R9 2.04563 -0.00001 0.00000 0.00064 0.00064 2.04627 R10 2.03829 -0.00002 0.00000 0.00019 0.00019 2.03848 R11 2.05346 -0.00002 0.00000 -0.00044 -0.00044 2.05302 R12 2.04682 -0.00030 0.00000 -0.00121 -0.00121 2.04562 R13 2.05476 0.00025 0.00000 0.00111 0.00111 2.05587 R14 2.03818 0.00016 0.00000 0.00091 0.00091 2.03909 R15 8.52933 -0.00166 0.00000 -0.07285 -0.07284 8.45649 A1 1.33830 -0.00394 0.00000 0.00171 0.00172 1.34002 A2 1.93657 -0.00045 0.00000 0.00147 0.00148 1.93805 A3 2.11115 0.00038 0.00000 -0.00545 -0.00545 2.10570 A4 1.04277 0.00416 0.00000 0.00501 0.00508 1.04785 A5 2.27579 -0.00011 0.00000 -0.00071 -0.00084 2.27495 A6 2.23537 0.00008 0.00000 0.00406 0.00403 2.23940 A7 1.93994 0.00000 0.00000 -0.00288 -0.00288 1.93706 A8 2.72541 -0.00092 0.00000 -0.03333 -0.03315 2.69227 A9 1.48377 0.00044 0.00000 0.00247 0.00171 1.48548 A10 1.95928 -0.00060 0.00000 0.00640 0.00545 1.96473 A11 1.90835 0.00009 0.00000 -0.00216 -0.00216 1.90619 A12 1.90900 -0.00007 0.00000 -0.00124 -0.00124 1.90775 A13 1.90499 0.00003 0.00000 0.00167 0.00167 1.90665 A14 1.92654 0.00000 0.00000 0.00028 0.00027 1.92681 A15 1.88580 -0.00006 0.00000 0.00000 0.00000 1.88580 A16 1.92885 0.00001 0.00000 0.00146 0.00146 1.93031 A17 1.88728 0.00158 0.00000 0.00458 0.00458 1.89185 A18 1.99416 -0.00076 0.00000 -0.00246 -0.00246 1.99170 A19 1.88687 -0.00010 0.00000 0.00351 0.00351 1.89038 A20 1.89248 -0.00033 0.00000 -0.00059 -0.00059 1.89189 A21 1.88654 -0.00046 0.00000 -0.00221 -0.00222 1.88432 A22 1.91373 0.00008 0.00000 -0.00279 -0.00279 1.91094 A23 0.88660 -0.00353 0.00000 0.00477 0.00436 0.89096 D1 2.27225 -0.00169 0.00000 -0.00539 -0.00546 2.26679 D2 -3.14132 0.00102 0.00000 0.00112 0.00112 -3.14020 D3 0.01404 0.00067 0.00000 -0.00453 -0.00446 0.00957 D4 2.62118 0.00070 0.00000 -0.05333 -0.05312 2.56806 D5 0.21265 0.00350 0.00000 -0.00401 -0.00421 0.20844 D6 0.45163 0.00074 0.00000 -0.05038 -0.05017 0.40146 D7 -1.95691 0.00354 0.00000 -0.00107 -0.00126 -1.95817 D8 -1.57605 -0.00214 0.00000 -0.05928 -0.05909 -1.63514 D9 2.29860 0.00066 0.00000 -0.00996 -0.01018 2.28842 D10 0.91864 0.00047 0.00000 0.00937 0.00936 0.92800 D11 3.03012 0.00048 0.00000 0.00760 0.00759 3.03771 D12 -1.14083 0.00048 0.00000 0.00966 0.00965 -1.13118 D13 1.95538 -0.00135 0.00000 0.01440 0.01444 1.96981 D14 -2.21633 -0.00133 0.00000 0.01263 0.01267 -2.20366 D15 -0.10409 -0.00134 0.00000 0.01469 0.01472 -0.08936 D16 -2.23795 0.00086 0.00000 0.01542 0.01539 -2.22256 D17 -0.12647 0.00087 0.00000 0.01365 0.01362 -0.11285 D18 1.98577 0.00086 0.00000 0.01571 0.01568 2.00145 D19 1.61607 0.00618 0.00000 0.01638 0.01638 1.63245 D20 -0.11304 0.01184 0.00000 0.01955 0.01960 -0.09343 D21 -1.50919 0.00577 0.00000 0.00973 0.00977 -1.49942 D22 1.81961 -0.00075 0.00000 0.00618 0.00586 1.82547 D23 -2.35473 -0.00051 0.00000 0.00713 0.00680 -2.34792 D24 -0.21894 -0.00099 0.00000 0.00449 0.00416 -0.21478 D25 -1.02536 0.00077 0.00000 0.04677 0.04710 -0.97826 D26 1.08349 0.00100 0.00000 0.04772 0.04804 1.13153 D27 -3.06391 0.00052 0.00000 0.04508 0.04540 -3.01851 Item Value Threshold Converged? Maximum Force 0.011060 0.000450 NO RMS Force 0.002130 0.000300 NO Maximum Displacement 0.089429 0.001800 NO RMS Displacement 0.018263 0.001200 NO Predicted change in Energy=-3.297957D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.668853 0.892110 -0.162396 2 8 0 -0.684791 1.559321 0.519928 3 7 0 1.459017 -1.325505 -0.724228 4 1 0 1.937974 -2.201597 -0.860269 5 6 0 -1.700272 -0.552142 0.217664 6 1 0 -1.771905 -0.635725 1.294894 7 1 0 -2.546849 -1.026547 -0.253374 8 1 0 -0.773800 -1.025111 -0.095773 9 6 0 2.082326 -0.493912 0.336188 10 1 0 2.117914 -1.074671 1.249011 11 1 0 3.090697 -0.158692 0.102983 12 1 0 1.449669 0.362524 0.511096 13 8 0 -2.365738 1.469931 -0.953760 14 1 0 1.418576 -0.807162 -1.674381 15 1 0 -0.665960 2.496092 0.273765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.370808 0.000000 3 N 3.875183 3.803427 0.000000 4 H 4.802837 4.788354 1.007692 0.000000 5 C 1.493753 2.362380 3.386201 4.137568 0.000000 6 H 2.113905 2.569166 3.871887 4.567262 1.082839 7 H 2.111965 3.279019 4.044508 4.675756 1.078717 8 H 2.116906 2.658251 2.338946 3.053243 1.086412 9 C 4.030011 3.450574 1.484770 2.090104 3.784903 10 H 4.494429 3.914668 2.095407 2.398208 3.989393 11 H 4.881385 4.168899 2.169817 2.535761 4.808465 12 H 3.234073 2.447104 2.091783 2.948525 3.293151 13 O 1.202407 2.237259 4.742985 5.657808 2.429786 14 H 3.834819 3.852192 1.083101 1.696173 3.656786 15 H 1.941337 0.968758 4.485100 5.489515 3.219423 6 7 8 9 10 6 H 0.000000 7 H 1.774940 0.000000 8 H 1.755502 1.780040 0.000000 9 C 3.974208 4.696866 2.937043 0.000000 10 H 3.914776 4.900968 3.189500 1.082494 0.000000 11 H 5.029225 5.715075 3.965416 1.087919 1.760314 12 H 3.462568 4.299545 2.690286 1.079042 1.748314 13 O 3.137335 2.599182 3.081500 5.030499 5.606276 14 H 4.361783 4.218055 2.710354 2.140345 3.017757 15 H 3.474780 4.027978 3.542182 4.061662 4.631566 11 12 13 14 15 11 H 0.000000 12 H 1.769518 0.000000 13 O 5.791528 4.234322 0.000000 14 H 2.524980 2.479000 4.474984 0.000000 15 H 4.603207 3.014021 2.334324 4.364865 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.487780 0.015266 -0.001982 2 8 0 -0.917468 -1.189551 -0.321786 3 7 0 2.298458 0.663284 0.509407 4 1 0 3.131346 1.230460 0.502223 5 6 0 -0.817833 1.135440 -0.728398 6 1 0 -0.807229 0.916671 -1.788855 7 1 0 -1.352090 2.053259 -0.539172 8 1 0 0.211721 1.215950 -0.391015 9 6 0 2.485335 -0.632528 -0.190942 10 1 0 2.821086 -0.430175 -1.199960 11 1 0 3.205792 -1.294824 0.284320 12 1 0 1.527810 -1.126292 -0.251562 13 8 0 -2.399971 0.073488 0.779235 14 1 0 1.986891 0.526928 1.537726 15 1 0 -1.353359 -1.915534 0.148786 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3752249 1.4197378 1.2931145 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 239.2844598992 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.39D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000485 0.000217 -0.000303 Ang= 0.07 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320438. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221457361 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000501551 0.001840072 0.000462674 2 8 -0.000492365 -0.001368589 -0.000177418 3 7 -0.000990809 0.024773051 -0.047460987 4 1 -0.000684137 0.000441885 0.000218727 5 6 -0.000121010 0.000468223 0.000212342 6 1 -0.000035430 -0.000108630 -0.000174066 7 1 0.000077877 -0.000067348 0.000112812 8 1 0.000078111 0.000121815 -0.000184227 9 6 -0.000517718 0.000233589 -0.000958101 10 1 0.000008185 -0.000187300 -0.000088033 11 1 0.000122809 0.000029047 0.000044553 12 1 0.000007509 -0.000086099 -0.000154027 13 8 -0.000247936 -0.000982678 -0.000257610 14 1 0.002230644 -0.025324652 0.048357768 15 1 0.000062718 0.000217613 0.000045594 ------------------------------------------------------------------- Cartesian Forces: Max 0.048357768 RMS 0.011413061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054167366 RMS 0.006786557 Search for a local minimum. Step number 2 out of a maximum of 100 on scan point 14 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.68D-04 DEPred=-3.30D-04 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 2.4573D+00 4.7503D-01 Trust test= 8.12D-01 RLast= 1.58D-01 DXMaxT set to 1.46D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00031 0.00074 0.00217 0.00418 0.00572 Eigenvalues --- 0.01079 0.01413 0.02239 0.02560 0.03904 Eigenvalues --- 0.05898 0.06329 0.07419 0.08214 0.08614 Eigenvalues --- 0.12549 0.14688 0.16287 0.17400 0.17603 Eigenvalues --- 0.18213 0.19521 0.19691 0.21878 0.26994 Eigenvalues --- 0.32145 0.34847 0.35511 0.35997 0.36059 Eigenvalues --- 0.36563 0.37164 0.39791 0.42989 0.50008 Eigenvalues --- 0.55415 0.97766 1.199051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.15626002D-05 EMin= 3.12500500D-04 Quartic linear search produced a step of -0.12478. Iteration 1 RMS(Cart)= 0.02825398 RMS(Int)= 0.00040311 Iteration 2 RMS(Cart)= 0.00044032 RMS(Int)= 0.00006639 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00006639 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59045 -0.00093 -0.00033 -0.00361 -0.00394 2.58651 R2 7.32303 0.00051 0.00279 0.04641 0.04920 7.37223 R3 2.82278 -0.00041 -0.00006 -0.00046 -0.00052 2.82226 R4 2.27222 -0.00054 -0.00027 0.00006 -0.00021 2.27201 R5 1.83069 0.00020 0.00004 0.00031 0.00035 1.83104 R6 1.90426 -0.00074 0.00025 -0.00199 -0.00175 1.90252 R7 2.80581 -0.00099 0.00054 -0.00361 -0.00307 2.80274 R8 2.04676 -0.05417 0.00000 0.00000 0.00000 2.04676 R9 2.04627 -0.00016 -0.00008 0.00018 0.00010 2.04637 R10 2.03848 -0.00008 -0.00002 -0.00006 -0.00008 2.03840 R11 2.05302 0.00007 0.00005 -0.00019 -0.00014 2.05288 R12 2.04562 0.00003 0.00015 -0.00001 0.00014 2.04576 R13 2.05587 0.00011 -0.00014 0.00072 0.00058 2.05645 R14 2.03909 -0.00010 -0.00011 0.00045 0.00034 2.03943 R15 8.45649 -0.00026 0.00909 0.12117 0.13026 8.58675 A1 1.34002 0.00060 -0.00022 -0.01560 -0.01571 1.32431 A2 1.93805 -0.00019 -0.00018 -0.00175 -0.00216 1.93589 A3 2.10570 0.00086 0.00068 0.00393 0.00463 2.11033 A4 1.04785 -0.00009 -0.00063 -0.01458 -0.01502 1.03283 A5 2.27495 -0.00135 0.00010 0.02986 0.02984 2.30479 A6 2.23940 -0.00068 -0.00050 -0.00219 -0.00248 2.23693 A7 1.93706 0.00020 0.00036 0.00341 0.00377 1.94083 A8 2.69227 -0.00026 0.00414 -0.02186 -0.01769 2.67457 A9 1.48548 -0.00024 -0.00021 0.00038 0.00010 1.48558 A10 1.96473 0.00053 -0.00068 0.00548 0.00471 1.96944 A11 1.90619 0.00021 0.00027 0.00054 0.00081 1.90700 A12 1.90775 0.00019 0.00016 0.00129 0.00144 1.90920 A13 1.90665 -0.00036 -0.00021 0.00055 0.00034 1.90700 A14 1.92681 -0.00015 -0.00003 -0.00191 -0.00194 1.92487 A15 1.88580 0.00008 0.00000 -0.00163 -0.00163 1.88418 A16 1.93031 0.00002 -0.00018 0.00114 0.00096 1.93127 A17 1.89185 -0.00026 -0.00057 0.00161 0.00104 1.89289 A18 1.99170 0.00015 0.00031 0.00077 0.00108 1.99278 A19 1.89038 -0.00015 -0.00044 -0.00099 -0.00143 1.88895 A20 1.89189 0.00003 0.00007 -0.00076 -0.00068 1.89120 A21 1.88432 0.00020 0.00028 0.00063 0.00091 1.88523 A22 1.91094 0.00004 0.00035 -0.00122 -0.00088 1.91007 A23 0.89096 -0.00599 -0.00054 -0.02705 -0.02758 0.86338 D1 2.26679 -0.00048 0.00068 0.02869 0.02934 2.29613 D2 -3.14020 -0.00005 -0.00014 0.00083 0.00071 -3.13948 D3 0.00957 0.00060 0.00056 0.00180 0.00236 0.01193 D4 2.56806 -0.00076 0.00663 0.01567 0.02244 2.59050 D5 0.20844 -0.00116 0.00053 0.04099 0.04161 0.25005 D6 0.40146 -0.00005 0.00626 -0.00519 0.00094 0.40240 D7 -1.95817 -0.00045 0.00016 0.02013 0.02012 -1.93805 D8 -1.63514 0.00062 0.00737 0.01388 0.02130 -1.61384 D9 2.28842 0.00022 0.00127 0.03920 0.04047 2.32889 D10 0.92800 -0.00011 -0.00117 0.01299 0.01182 0.93982 D11 3.03771 -0.00005 -0.00095 0.01177 0.01083 3.04853 D12 -1.13118 -0.00013 -0.00120 0.01432 0.01311 -1.11807 D13 1.96981 0.00083 -0.00180 -0.01862 -0.02045 1.94937 D14 -2.20366 0.00089 -0.00158 -0.01983 -0.02144 -2.22510 D15 -0.08936 0.00081 -0.00184 -0.01729 -0.01915 -0.10852 D16 -2.22256 -0.00082 -0.00192 0.01196 0.01007 -2.21249 D17 -0.11285 -0.00076 -0.00170 0.01075 0.00908 -0.10377 D18 2.00145 -0.00083 -0.00196 0.01329 0.01136 2.01281 D19 1.63245 -0.00161 -0.00204 -0.01100 -0.01298 1.61947 D20 -0.09343 -0.00235 -0.00245 -0.01317 -0.01571 -0.10914 D21 -1.49942 -0.00084 -0.00122 -0.00986 -0.01104 -1.51046 D22 1.82547 -0.00004 -0.00073 -0.02319 -0.02396 1.80151 D23 -2.34792 -0.00010 -0.00085 -0.02249 -0.02337 -2.37130 D24 -0.21478 -0.00006 -0.00052 -0.02427 -0.02483 -0.23961 D25 -0.97826 0.00008 -0.00588 0.00249 -0.00335 -0.98161 D26 1.13153 0.00003 -0.00599 0.00319 -0.00277 1.12877 D27 -3.01851 0.00007 -0.00566 0.00141 -0.00422 -3.02273 Item Value Threshold Converged? Maximum Force 0.003056 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 0.102180 0.001800 NO RMS Displacement 0.028293 0.001200 NO Predicted change in Energy=-2.648339D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.687266 0.898447 -0.158769 2 8 0 -0.684619 1.569167 0.487939 3 7 0 1.468005 -1.323071 -0.732018 4 1 0 1.933728 -2.205309 -0.867447 5 6 0 -1.690549 -0.547004 0.216911 6 1 0 -1.731921 -0.635732 1.295369 7 1 0 -2.543753 -1.031530 -0.231216 8 1 0 -0.766744 -1.007430 -0.121800 9 6 0 2.081784 -0.507230 0.343809 10 1 0 2.089186 -1.091527 1.255123 11 1 0 3.100301 -0.186548 0.133999 12 1 0 1.459100 0.358869 0.507677 13 8 0 -2.419809 1.469299 -0.922332 14 1 0 1.450479 -0.789544 -1.674435 15 1 0 -0.679918 2.508056 0.248536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368721 0.000000 3 N 3.901217 3.806196 0.000000 4 H 4.821527 4.789517 1.006768 0.000000 5 C 1.493478 2.358714 3.388099 4.130520 0.000000 6 H 2.114289 2.571063 3.849969 4.536334 1.082892 7 H 2.112731 3.276765 4.053394 4.672299 1.078675 8 H 2.116860 2.649034 2.337969 3.046876 1.086340 9 C 4.053918 3.461962 1.483147 2.091060 3.774677 10 H 4.496741 3.919421 2.094806 2.402078 3.957372 11 H 4.917695 4.187293 2.169346 2.537554 4.805107 12 H 3.261122 2.461857 2.089460 2.948091 3.290204 13 O 1.202297 2.238241 4.790475 5.697284 2.427997 14 H 3.871950 3.846819 1.083101 1.699750 3.674517 15 H 1.942032 0.968942 4.500289 5.503851 3.218038 6 7 8 9 10 6 H 0.000000 7 H 1.773751 0.000000 8 H 1.754450 1.780537 0.000000 9 C 3.932725 4.690537 2.929353 0.000000 10 H 3.848406 4.865895 3.171645 1.082567 0.000000 11 H 4.990081 5.718629 3.961479 1.088225 1.760187 12 H 3.433992 4.301395 2.686522 1.079220 1.749095 13 O 3.134094 2.597527 3.083450 5.076822 5.624072 14 H 4.355578 4.253860 2.715553 2.133437 3.013545 15 H 3.476489 4.028984 3.536006 4.089991 4.651683 11 12 13 14 15 11 H 0.000000 12 H 1.769365 0.000000 13 O 5.859119 4.280644 0.000000 14 H 2.521101 2.465874 4.543914 0.000000 15 H 4.643712 3.043281 2.340335 4.371564 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.499711 0.014951 -0.004744 2 8 0 -0.916052 -1.188435 -0.295603 3 7 0 2.312530 0.653772 0.522722 4 1 0 3.136701 1.231923 0.514664 5 6 0 -0.805162 1.130010 -0.715182 6 1 0 -0.766294 0.909283 -1.774628 7 1 0 -1.339599 2.051297 -0.544459 8 1 0 0.215583 1.206075 -0.351278 9 6 0 2.498430 -0.623933 -0.207098 10 1 0 2.810220 -0.398392 -1.218963 11 1 0 3.235811 -1.288627 0.238643 12 1 0 1.544711 -1.126676 -0.255934 13 8 0 -2.438492 0.081308 0.743458 14 1 0 2.014969 0.484770 1.550342 15 1 0 -1.364793 -1.915211 0.161865 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4729772 1.4040577 1.2785799 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 239.1032830944 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.40D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001023 0.001370 0.000538 Ang= -0.21 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320381. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221482250 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000288025 0.000202420 -0.000139174 2 8 0.000359783 0.000011764 0.000300529 3 7 -0.000697653 0.026960813 -0.047435989 4 1 -0.000110748 0.000164499 -0.000175170 5 6 -0.000197148 0.000000036 0.000283150 6 1 0.000029831 0.000008102 -0.000098757 7 1 0.000080802 0.000040705 -0.000038981 8 1 0.000072178 -0.000037418 -0.000043305 9 6 -0.000094983 0.000253785 0.000000600 10 1 -0.000012864 -0.000046105 -0.000006752 11 1 -0.000007642 -0.000059466 -0.000011046 12 1 0.000005368 -0.000118582 0.000042035 13 8 -0.000082716 -0.000141218 -0.000144829 14 1 0.000982231 -0.027185994 0.047503848 15 1 -0.000038412 -0.000053340 -0.000036160 ------------------------------------------------------------------- Cartesian Forces: Max 0.047503848 RMS 0.011522860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054045556 RMS 0.006745253 Search for a local minimum. Step number 3 out of a maximum of 100 on scan point 14 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.49D-05 DEPred=-2.65D-05 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 2.4573D+00 5.3528D-01 Trust test= 9.40D-01 RLast= 1.78D-01 DXMaxT set to 1.46D+00 ITU= 1 1 0 Eigenvalues --- 0.00032 0.00076 0.00203 0.00426 0.00578 Eigenvalues --- 0.01075 0.01391 0.02294 0.02491 0.03976 Eigenvalues --- 0.05901 0.06378 0.07463 0.08251 0.08975 Eigenvalues --- 0.12564 0.14571 0.16082 0.17459 0.17713 Eigenvalues --- 0.18152 0.19393 0.19735 0.21958 0.26819 Eigenvalues --- 0.32097 0.34820 0.35511 0.35999 0.36052 Eigenvalues --- 0.36461 0.37166 0.39570 0.43821 0.49438 Eigenvalues --- 0.55464 0.97583 1.288021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.54586281D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.88793 0.11207 Iteration 1 RMS(Cart)= 0.00882863 RMS(Int)= 0.00005634 Iteration 2 RMS(Cart)= 0.00006529 RMS(Int)= 0.00001354 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001354 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58651 0.00034 0.00044 0.00014 0.00058 2.58709 R2 7.37223 -0.00026 -0.00551 0.00243 -0.00309 7.36914 R3 2.82226 0.00001 0.00006 0.00009 0.00015 2.82242 R4 2.27201 -0.00056 0.00002 -0.00024 -0.00021 2.27180 R5 1.83104 -0.00004 -0.00004 0.00005 0.00002 1.83105 R6 1.90252 -0.00017 0.00020 -0.00036 -0.00016 1.90236 R7 2.80274 -0.00001 0.00034 -0.00010 0.00024 2.80298 R8 2.04676 -0.05405 0.00000 0.00000 0.00000 2.04676 R9 2.04637 -0.00010 -0.00001 -0.00056 -0.00057 2.04580 R10 2.03840 -0.00007 0.00001 -0.00009 -0.00008 2.03832 R11 2.05288 0.00009 0.00002 0.00044 0.00045 2.05334 R12 2.04576 0.00002 -0.00002 0.00005 0.00003 2.04579 R13 2.05645 -0.00002 -0.00006 -0.00003 -0.00010 2.05635 R14 2.03943 -0.00009 -0.00004 -0.00020 -0.00024 2.03919 R15 8.58675 0.00029 -0.01460 -0.00062 -0.01521 8.57154 A1 1.32431 -0.00024 0.00176 0.00777 0.00956 1.33387 A2 1.93589 0.00022 0.00024 -0.00059 -0.00037 1.93551 A3 2.11033 0.00031 -0.00052 0.00109 0.00061 2.11094 A4 1.03283 0.00130 0.00168 0.00234 0.00402 1.03685 A5 2.30479 -0.00144 -0.00334 -0.01371 -0.01704 2.28774 A6 2.23693 -0.00054 0.00028 -0.00053 -0.00026 2.23666 A7 1.94083 -0.00011 -0.00042 0.00028 -0.00014 1.94069 A8 2.67457 0.00006 0.00198 -0.00194 0.00001 2.67458 A9 1.48558 -0.00014 -0.00001 -0.00532 -0.00533 1.48025 A10 1.96944 0.00009 -0.00053 0.00004 -0.00048 1.96897 A11 1.90700 0.00002 -0.00009 0.00107 0.00098 1.90798 A12 1.90920 -0.00004 -0.00016 0.00043 0.00027 1.90946 A13 1.90700 -0.00001 -0.00004 -0.00147 -0.00151 1.90549 A14 1.92487 0.00004 0.00022 0.00077 0.00099 1.92585 A15 1.88418 0.00000 0.00018 0.00073 0.00092 1.88509 A16 1.93127 0.00000 -0.00011 -0.00153 -0.00164 1.92963 A17 1.89289 -0.00008 -0.00012 -0.00076 -0.00088 1.89201 A18 1.99278 -0.00003 -0.00012 0.00014 0.00002 1.99280 A19 1.88895 0.00003 0.00016 0.00031 0.00047 1.88942 A20 1.89120 0.00003 0.00008 -0.00016 -0.00008 1.89112 A21 1.88523 -0.00001 -0.00010 -0.00031 -0.00041 1.88481 A22 1.91007 0.00006 0.00010 0.00074 0.00084 1.91090 A23 0.86338 -0.00505 0.00309 0.01171 0.01484 0.87822 D1 2.29613 -0.00104 -0.00329 -0.01090 -0.01416 2.28197 D2 -3.13948 0.00027 -0.00008 -0.00186 -0.00196 -3.14144 D3 0.01193 0.00074 -0.00026 0.00061 0.00033 0.01226 D4 2.59050 -0.00006 -0.00251 -0.02437 -0.02687 2.56363 D5 0.25005 -0.00004 -0.00466 -0.00674 -0.01137 0.23868 D6 0.40240 0.00036 -0.00011 -0.01478 -0.01489 0.38751 D7 -1.93805 0.00039 -0.00225 0.00286 0.00061 -1.93744 D8 -1.61384 -0.00015 -0.00239 -0.01889 -0.02130 -1.63515 D9 2.32889 -0.00013 -0.00454 -0.00125 -0.00580 2.32309 D10 0.93982 -0.00001 -0.00132 -0.01264 -0.01397 0.92585 D11 3.04853 0.00003 -0.00121 -0.01077 -0.01198 3.03655 D12 -1.11807 -0.00001 -0.00147 -0.01330 -0.01477 -1.13284 D13 1.94937 0.00051 0.00229 0.00094 0.00323 1.95260 D14 -2.22510 0.00054 0.00240 0.00282 0.00522 -2.21988 D15 -0.10852 0.00050 0.00215 0.00029 0.00243 -0.10608 D16 -2.21249 -0.00051 -0.00113 -0.01533 -0.01645 -2.22895 D17 -0.10377 -0.00048 -0.00102 -0.01345 -0.01447 -0.11824 D18 2.01281 -0.00052 -0.00127 -0.01599 -0.01726 1.99555 D19 1.61947 0.00021 0.00145 0.00414 0.00559 1.62506 D20 -0.10914 0.00135 0.00176 0.00134 0.00310 -0.10604 D21 -1.51046 0.00076 0.00124 0.00708 0.00831 -1.50215 D22 1.80151 0.00003 0.00269 -0.00087 0.00183 1.80334 D23 -2.37130 -0.00001 0.00262 -0.00153 0.00111 -2.37019 D24 -0.23961 0.00007 0.00278 -0.00026 0.00254 -0.23707 D25 -0.98161 0.00001 0.00038 0.00698 0.00734 -0.97427 D26 1.12877 -0.00003 0.00031 0.00632 0.00661 1.13538 D27 -3.02273 0.00005 0.00047 0.00759 0.00805 -3.01468 Item Value Threshold Converged? Maximum Force 0.000581 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.033577 0.001800 NO RMS Displacement 0.008851 0.001200 NO Predicted change in Energy=-3.925344D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.682856 0.897971 -0.158650 2 8 0 -0.690251 1.570182 0.502487 3 7 0 1.469000 -1.324559 -0.735635 4 1 0 1.934862 -2.207619 -0.864439 5 6 0 -1.691716 -0.546671 0.220360 6 1 0 -1.735679 -0.633815 1.298543 7 1 0 -2.544328 -1.030079 -0.229991 8 1 0 -0.768364 -1.009769 -0.116708 9 6 0 2.078266 -0.504349 0.339611 10 1 0 2.087054 -1.088002 1.251346 11 1 0 3.095739 -0.180062 0.130552 12 1 0 1.451613 0.358909 0.502504 13 8 0 -2.402041 1.466048 -0.936666 14 1 0 1.457415 -0.797466 -1.681757 15 1 0 -0.680708 2.508197 0.259789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369027 0.000000 3 N 3.899583 3.817700 0.000000 4 H 4.819825 4.799113 1.006684 0.000000 5 C 1.493559 2.358727 3.392516 4.133716 0.000000 6 H 2.114845 2.565975 3.858105 4.541830 1.082592 7 H 2.112960 3.276505 4.055761 4.674641 1.078632 8 H 2.116017 2.654365 2.342640 3.049816 1.086579 9 C 4.044849 3.463364 1.483275 2.090797 3.772105 10 H 4.488252 3.916651 2.094289 2.398594 3.954122 11 H 4.907215 4.187530 2.169432 2.539416 4.802311 12 H 3.248478 2.460643 2.089822 2.947733 3.283322 13 O 1.202184 2.238801 4.776281 5.684168 2.427820 14 H 3.880163 3.871582 1.083101 1.698380 3.687543 15 H 1.942220 0.968951 4.505789 5.508540 3.218060 6 7 8 9 10 6 H 0.000000 7 H 1.774079 0.000000 8 H 1.754986 1.779689 0.000000 9 C 3.934779 4.687133 2.926940 0.000000 10 H 3.849910 4.862862 3.167193 1.082584 0.000000 11 H 4.991261 5.715145 3.959905 1.088172 1.760107 12 H 3.431911 4.293412 2.680486 1.079093 1.748742 13 O 3.138411 2.598131 3.077483 5.058111 5.609148 14 H 4.370906 4.263295 2.729203 2.134783 3.013959 15 H 3.473357 4.028940 3.539141 4.085797 4.645034 11 12 13 14 15 11 H 0.000000 12 H 1.769742 0.000000 13 O 5.837312 4.260002 0.000000 14 H 2.519872 2.471484 4.535864 0.000000 15 H 4.637347 3.037292 2.341060 4.389599 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.497249 0.015916 -0.003846 2 8 0 -0.924632 -1.191328 -0.302017 3 7 0 2.313679 0.656415 0.518974 4 1 0 3.139366 1.231989 0.499815 5 6 0 -0.806888 1.125931 -0.726332 6 1 0 -0.772220 0.897827 -1.784052 7 1 0 -1.339966 2.048572 -0.558978 8 1 0 0.215176 1.205000 -0.366071 9 6 0 2.491129 -0.628001 -0.201367 10 1 0 2.803350 -0.411099 -1.215005 11 1 0 3.225319 -1.293480 0.248322 12 1 0 1.534496 -1.125256 -0.246454 13 8 0 -2.422699 0.089391 0.759955 14 1 0 2.024877 0.498733 1.550883 15 1 0 -1.369456 -1.914771 0.164490 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4298465 1.4073708 1.2828322 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 239.1188100289 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.40D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002523 -0.000841 0.000677 Ang= 0.31 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221486897 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016040 0.000008373 -0.000040163 2 8 0.000118066 -0.000012984 0.000143588 3 7 -0.000388361 0.026504944 -0.047714009 4 1 -0.000080033 0.000014574 -0.000046808 5 6 -0.000036788 -0.000021369 0.000113705 6 1 0.000025824 0.000004584 -0.000012519 7 1 0.000018552 0.000052595 -0.000036078 8 1 0.000015067 -0.000011399 -0.000006726 9 6 -0.000118421 0.000079402 -0.000093933 10 1 -0.000003115 -0.000012811 0.000010537 11 1 -0.000013821 -0.000008261 -0.000006817 12 1 0.000048207 0.000007917 0.000037704 13 8 -0.000138319 0.000029324 -0.000121175 14 1 0.000590978 -0.026593723 0.047798866 15 1 -0.000021797 -0.000041168 -0.000026173 ------------------------------------------------------------------- Cartesian Forces: Max 0.047798866 RMS 0.011519774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054058840 RMS 0.006745521 Search for a local minimum. Step number 4 out of a maximum of 100 on scan point 14 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.65D-06 DEPred=-3.93D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 6.58D-02 DXNew= 2.4573D+00 1.9733D-01 Trust test= 1.18D+00 RLast= 6.58D-02 DXMaxT set to 1.46D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00031 0.00074 0.00203 0.00423 0.00591 Eigenvalues --- 0.01008 0.01402 0.02297 0.02368 0.03943 Eigenvalues --- 0.05887 0.06371 0.07462 0.08280 0.09097 Eigenvalues --- 0.12478 0.14419 0.16015 0.17577 0.17727 Eigenvalues --- 0.18133 0.19389 0.19779 0.21937 0.26319 Eigenvalues --- 0.32167 0.34774 0.35503 0.36001 0.36019 Eigenvalues --- 0.36480 0.37168 0.39073 0.43732 0.49193 Eigenvalues --- 0.55377 0.97555 1.300891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-9.37425390D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15371 -0.13010 -0.02361 Iteration 1 RMS(Cart)= 0.00200326 RMS(Int)= 0.00000496 Iteration 2 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000357 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000357 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58709 0.00010 0.00000 0.00017 0.00016 2.58725 R2 7.36914 -0.00005 0.00069 -0.00044 0.00025 7.36939 R3 2.82242 -0.00001 0.00001 0.00003 0.00004 2.82245 R4 2.27180 -0.00034 -0.00004 0.00014 0.00010 2.27190 R5 1.83105 -0.00003 0.00001 -0.00003 -0.00002 1.83103 R6 1.90236 -0.00004 -0.00007 -0.00002 -0.00009 1.90227 R7 2.80298 -0.00004 -0.00004 -0.00011 -0.00015 2.80284 R8 2.04676 -0.05406 0.00000 0.00000 0.00000 2.04676 R9 2.04580 -0.00001 -0.00008 -0.00004 -0.00013 2.04567 R10 2.03832 -0.00002 -0.00001 0.00000 -0.00002 2.03830 R11 2.05334 0.00002 0.00007 0.00002 0.00009 2.05342 R12 2.04579 0.00002 0.00001 0.00004 0.00005 2.04584 R13 2.05635 -0.00001 0.00000 -0.00002 -0.00002 2.05633 R14 2.03919 -0.00002 -0.00003 0.00000 -0.00003 2.03916 R15 8.57154 0.00006 0.00074 -0.00728 -0.00655 8.56499 A1 1.33387 0.00003 0.00110 0.00088 0.00198 1.33585 A2 1.93551 0.00027 -0.00011 -0.00016 -0.00028 1.93523 A3 2.11094 0.00018 0.00020 0.00012 0.00033 2.11127 A4 1.03685 0.00097 0.00026 0.00095 0.00121 1.03807 A5 2.28774 -0.00132 -0.00192 -0.00202 -0.00393 2.28381 A6 2.23666 -0.00046 -0.00010 0.00004 -0.00006 2.23661 A7 1.94069 -0.00007 0.00007 -0.00020 -0.00014 1.94055 A8 2.67458 -0.00003 -0.00042 -0.00003 -0.00045 2.67413 A9 1.48025 -0.00007 -0.00082 0.00029 -0.00053 1.47972 A10 1.96897 0.00009 0.00004 0.00087 0.00089 1.96986 A11 1.90798 0.00001 0.00017 0.00011 0.00028 1.90826 A12 1.90946 -0.00008 0.00007 -0.00030 -0.00023 1.90923 A13 1.90549 0.00001 -0.00022 -0.00012 -0.00035 1.90514 A14 1.92585 0.00005 0.00011 0.00038 0.00049 1.92634 A15 1.88509 -0.00001 0.00010 0.00004 0.00014 1.88524 A16 1.92963 0.00002 -0.00023 -0.00011 -0.00034 1.92930 A17 1.89201 -0.00002 -0.00011 0.00012 0.00000 1.89202 A18 1.99280 -0.00003 0.00003 -0.00009 -0.00006 1.99275 A19 1.88942 0.00009 0.00004 0.00041 0.00045 1.88987 A20 1.89112 0.00001 -0.00003 -0.00007 -0.00010 1.89102 A21 1.88481 -0.00002 -0.00004 -0.00012 -0.00016 1.88465 A22 1.91090 -0.00003 0.00011 -0.00025 -0.00015 1.91076 A23 0.87822 -0.00533 0.00163 0.00174 0.00338 0.88160 D1 2.28197 -0.00086 -0.00148 -0.00235 -0.00383 2.27815 D2 -3.14144 0.00020 -0.00028 -0.00044 -0.00072 3.14102 D3 0.01226 0.00064 0.00011 -0.00050 -0.00039 0.01186 D4 2.56363 -0.00010 -0.00360 0.00069 -0.00291 2.56072 D5 0.23868 -0.00014 -0.00077 -0.00248 -0.00324 0.23544 D6 0.38751 0.00024 -0.00227 0.00235 0.00007 0.38758 D7 -1.93744 0.00020 0.00057 -0.00082 -0.00026 -1.93770 D8 -1.63515 -0.00011 -0.00277 0.00118 -0.00160 -1.63674 D9 2.32309 -0.00015 0.00006 -0.00199 -0.00193 2.32116 D10 0.92585 -0.00004 -0.00187 -0.00145 -0.00332 0.92253 D11 3.03655 -0.00002 -0.00159 -0.00110 -0.00269 3.03386 D12 -1.13284 -0.00004 -0.00196 -0.00149 -0.00346 -1.13629 D13 1.95260 0.00054 0.00001 0.00069 0.00071 1.95331 D14 -2.21988 0.00055 0.00030 0.00105 0.00134 -2.21854 D15 -0.10608 0.00053 -0.00008 0.00065 0.00057 -0.10551 D16 -2.22895 -0.00051 -0.00229 -0.00139 -0.00368 -2.23262 D17 -0.11824 -0.00050 -0.00201 -0.00103 -0.00304 -0.12129 D18 1.99555 -0.00052 -0.00238 -0.00143 -0.00381 1.99174 D19 1.62506 -0.00008 0.00055 0.00064 0.00119 1.62625 D20 -0.10604 0.00068 0.00011 0.00070 0.00080 -0.10524 D21 -1.50215 0.00044 0.00102 0.00057 0.00159 -1.50057 D22 1.80334 0.00000 -0.00028 0.00099 0.00071 1.80405 D23 -2.37019 -0.00002 -0.00038 0.00093 0.00055 -2.36964 D24 -0.23707 -0.00001 -0.00020 0.00085 0.00065 -0.23642 D25 -0.97427 0.00002 0.00105 0.00002 0.00107 -0.97320 D26 1.13538 0.00000 0.00095 -0.00004 0.00091 1.13629 D27 -3.01468 0.00001 0.00114 -0.00012 0.00101 -3.01367 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.007444 0.001800 NO RMS Displacement 0.002004 0.001200 NO Predicted change in Energy=-3.123598D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.682231 0.897805 -0.158921 2 8 0 -0.692051 1.570129 0.505905 3 7 0 1.469620 -1.324966 -0.735886 4 1 0 1.935035 -2.208235 -0.864517 5 6 0 -1.692728 -0.546582 0.221097 6 1 0 -1.737608 -0.633228 1.299213 7 1 0 -2.545142 -1.029437 -0.230200 8 1 0 -0.769450 -1.010492 -0.115203 9 6 0 2.078516 -0.503826 0.338753 10 1 0 2.088191 -1.087128 1.250735 11 1 0 3.095656 -0.178854 0.129195 12 1 0 1.451479 0.359091 0.501859 13 8 0 -2.398101 1.465281 -0.940506 14 1 0 1.457755 -0.798493 -1.682349 15 1 0 -0.680937 2.507849 0.262173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369113 0.000000 3 N 3.899714 3.820529 0.000000 4 H 4.819748 4.801632 1.006638 0.000000 5 C 1.493579 2.358587 3.394429 4.135253 0.000000 6 H 2.115015 2.564626 3.860886 4.544302 1.082524 7 H 2.112808 3.276208 4.057261 4.675886 1.078623 8 H 2.115816 2.655441 2.344692 3.051279 1.086624 9 C 4.044190 3.464862 1.483198 2.091282 3.773322 10 H 4.488115 3.917337 2.094245 2.398882 3.955717 11 H 4.906161 4.188982 2.169316 2.540255 4.803363 12 H 3.247612 2.461981 2.090070 2.948216 3.284069 13 O 1.202237 2.239131 4.773534 5.681247 2.427852 14 H 3.880435 3.875628 1.083101 1.698240 3.689460 15 H 1.942203 0.968942 4.506827 5.509464 3.217911 6 7 8 9 10 6 H 0.000000 7 H 1.774316 0.000000 8 H 1.755058 1.779512 0.000000 9 C 3.937262 4.688090 2.928088 0.000000 10 H 3.852935 4.864594 3.168245 1.082611 0.000000 11 H 4.993579 5.715877 3.961111 1.088161 1.760057 12 H 3.433766 4.293821 2.681240 1.079076 1.748647 13 O 3.139481 2.598033 3.076212 5.055096 5.607419 14 H 4.373485 4.264418 2.731545 2.134720 3.013925 15 H 3.472516 4.028657 3.539628 4.085417 4.644264 11 12 13 14 15 11 H 0.000000 12 H 1.769627 0.000000 13 O 5.833422 4.257152 0.000000 14 H 2.519596 2.472004 4.532399 0.000000 15 H 4.636670 3.036743 2.341375 4.391705 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.496998 0.015964 -0.003549 2 8 0 -0.926560 -1.191873 -0.303884 3 7 0 2.314132 0.657210 0.517854 4 1 0 3.139564 1.233029 0.497467 5 6 0 -0.808175 1.125078 -0.728921 6 1 0 -0.774672 0.895414 -1.786271 7 1 0 -1.341297 2.047727 -0.561808 8 1 0 0.214274 1.205108 -0.369830 9 6 0 2.490648 -0.628722 -0.199851 10 1 0 2.803399 -0.414106 -1.213840 11 1 0 3.224211 -1.293856 0.251342 12 1 0 1.533811 -1.125590 -0.244455 13 8 0 -2.419271 0.090723 0.764043 14 1 0 2.025464 0.501824 1.550149 15 1 0 -1.369888 -1.914739 0.164915 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4196410 1.4075379 1.2833429 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 239.1026229517 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.40D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000528 -0.000195 0.000061 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=4320480. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221487250 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008742 0.000001307 -0.000025778 2 8 0.000036898 0.000001437 0.000038789 3 7 -0.000535450 0.026557483 -0.047810713 4 1 -0.000016798 0.000017693 0.000035112 5 6 -0.000014840 -0.000020657 0.000021710 6 1 0.000005324 0.000004538 -0.000001699 7 1 0.000007210 0.000021078 -0.000006744 8 1 0.000007908 -0.000004240 0.000001049 9 6 -0.000025110 -0.000011866 -0.000047159 10 1 -0.000004422 -0.000004095 -0.000000565 11 1 0.000001002 -0.000003246 -0.000003787 12 1 0.000000600 0.000003966 0.000004030 13 8 -0.000027867 0.000011672 -0.000015659 14 1 0.000585521 -0.026558616 0.047821243 15 1 -0.000011233 -0.000016455 -0.000009826 ------------------------------------------------------------------- Cartesian Forces: Max 0.047821243 RMS 0.011531635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054061026 RMS 0.006745683 Search for a local minimum. Step number 5 out of a maximum of 100 on scan point 14 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.53D-07 DEPred=-3.12D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.40D-02 DXMaxT set to 1.46D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00031 0.00069 0.00213 0.00432 0.00591 Eigenvalues --- 0.01018 0.01413 0.02266 0.02385 0.03920 Eigenvalues --- 0.05898 0.06411 0.07446 0.08278 0.08775 Eigenvalues --- 0.12552 0.14659 0.16238 0.17388 0.17713 Eigenvalues --- 0.18220 0.19395 0.19792 0.21870 0.25328 Eigenvalues --- 0.32452 0.34705 0.35506 0.35963 0.36006 Eigenvalues --- 0.36483 0.37161 0.38316 0.43715 0.48829 Eigenvalues --- 0.55169 0.95200 1.294191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.35666568D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13348 -0.16308 0.03206 -0.00246 Iteration 1 RMS(Cart)= 0.00061321 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000074 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58725 0.00003 -0.00001 0.00010 0.00009 2.58734 R2 7.36939 -0.00006 0.00025 0.00085 0.00110 7.37049 R3 2.82245 0.00000 0.00000 0.00003 0.00003 2.82248 R4 2.27190 -0.00047 0.00002 0.00001 0.00003 2.27193 R5 1.83103 -0.00001 0.00000 -0.00001 -0.00002 1.83102 R6 1.90227 -0.00003 -0.00001 -0.00006 -0.00007 1.90220 R7 2.80284 -0.00005 -0.00003 -0.00011 -0.00015 2.80269 R8 2.04676 -0.05406 0.00000 0.00000 0.00000 2.04676 R9 2.04567 0.00000 0.00000 -0.00001 -0.00001 2.04567 R10 2.03830 -0.00001 0.00000 -0.00003 -0.00003 2.03827 R11 2.05342 0.00001 0.00000 0.00001 0.00001 2.05343 R12 2.04584 0.00000 0.00001 0.00001 0.00002 2.04586 R13 2.05633 0.00000 0.00000 0.00000 0.00000 2.05633 R14 2.03916 0.00000 0.00000 0.00000 0.00000 2.03916 R15 8.56499 0.00004 -0.00010 0.00186 0.00175 8.56675 A1 1.33585 0.00007 -0.00006 -0.00020 -0.00026 1.33559 A2 1.93523 0.00031 -0.00003 -0.00004 -0.00007 1.93516 A3 2.11127 0.00012 0.00004 0.00003 0.00006 2.11133 A4 1.03807 0.00095 0.00001 0.00004 0.00004 1.03811 A5 2.28381 -0.00130 0.00005 0.00024 0.00030 2.28410 A6 2.23661 -0.00044 -0.00001 0.00001 0.00001 2.23661 A7 1.94055 -0.00003 0.00000 -0.00013 -0.00014 1.94041 A8 2.67413 -0.00001 -0.00010 -0.00013 -0.00023 2.67389 A9 1.47972 -0.00001 0.00009 -0.00033 -0.00024 1.47948 A10 1.96986 0.00001 0.00014 -0.00017 -0.00003 1.96983 A11 1.90826 0.00000 0.00001 -0.00004 -0.00003 1.90823 A12 1.90923 -0.00003 -0.00003 -0.00010 -0.00013 1.90910 A13 1.90514 0.00001 0.00000 0.00003 0.00003 1.90517 A14 1.92634 0.00001 0.00003 0.00006 0.00009 1.92644 A15 1.88524 0.00000 -0.00001 0.00000 -0.00001 1.88523 A16 1.92930 0.00001 0.00001 0.00004 0.00004 1.92934 A17 1.89202 -0.00001 0.00003 -0.00005 -0.00002 1.89200 A18 1.99275 -0.00001 -0.00001 -0.00003 -0.00003 1.99271 A19 1.88987 0.00001 0.00004 0.00004 0.00008 1.88995 A20 1.89102 0.00001 -0.00001 0.00000 -0.00001 1.89101 A21 1.88465 0.00000 -0.00001 -0.00004 -0.00005 1.88460 A22 1.91076 0.00000 -0.00005 0.00007 0.00002 1.91078 A23 0.88160 -0.00533 -0.00006 -0.00014 -0.00020 0.88140 D1 2.27815 -0.00084 -0.00002 0.00011 0.00009 2.27824 D2 3.14102 0.00020 -0.00004 0.00004 0.00000 3.14103 D3 0.01186 0.00064 -0.00006 -0.00007 -0.00012 0.01174 D4 2.56072 -0.00009 0.00046 -0.00227 -0.00181 2.55891 D5 0.23544 -0.00009 0.00001 -0.00070 -0.00070 0.23474 D6 0.38758 0.00021 0.00045 -0.00237 -0.00191 0.38567 D7 -1.93770 0.00021 0.00000 -0.00080 -0.00080 -1.93850 D8 -1.63674 -0.00015 0.00047 -0.00235 -0.00188 -1.63862 D9 2.32116 -0.00015 0.00001 -0.00079 -0.00077 2.32039 D10 0.92253 -0.00003 0.00000 0.00060 0.00059 0.92312 D11 3.03386 -0.00003 0.00002 0.00059 0.00061 3.03447 D12 -1.13629 -0.00003 0.00001 0.00059 0.00060 -1.13569 D13 1.95331 0.00054 -0.00005 0.00038 0.00033 1.95364 D14 -2.21854 0.00054 -0.00003 0.00037 0.00034 -2.21820 D15 -0.10551 0.00053 -0.00004 0.00038 0.00034 -0.10517 D16 -2.23262 -0.00050 0.00002 0.00071 0.00073 -2.23189 D17 -0.12129 -0.00050 0.00004 0.00070 0.00075 -0.12054 D18 1.99174 -0.00051 0.00003 0.00071 0.00074 1.99248 D19 1.62625 -0.00007 -0.00004 0.00014 0.00011 1.62636 D20 -0.10524 0.00069 -0.00002 0.00024 0.00022 -0.10502 D21 -1.50057 0.00045 -0.00006 0.00002 -0.00004 -1.50061 D22 1.80405 0.00000 -0.00002 -0.00019 -0.00021 1.80384 D23 -2.36964 -0.00001 -0.00002 -0.00024 -0.00025 -2.36990 D24 -0.23642 0.00000 -0.00005 -0.00013 -0.00018 -0.23660 D25 -0.97320 0.00000 -0.00008 0.00045 0.00036 -0.97284 D26 1.13629 0.00000 -0.00008 0.00040 0.00032 1.13661 D27 -3.01367 0.00000 -0.00011 0.00050 0.00039 -3.01328 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001747 0.001800 YES RMS Displacement 0.000613 0.001200 YES Predicted change in Energy=-3.962483D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3691 -DE/DX = 0.0 ! ! R2 R(1,3) 3.8997 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.4936 -DE/DX = 0.0 ! ! R4 R(1,13) 1.2022 -DE/DX = -0.0005 ! ! R5 R(2,15) 0.9689 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0066 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4832 -DE/DX = -0.0001 ! ! R8 R(3,14) 1.0831 -DE/DX = -0.0541 ! ! R9 R(5,6) 1.0825 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0786 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0866 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0826 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0882 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0791 -DE/DX = 0.0 ! ! R15 R(13,14) 4.5324 -DE/DX = 0.0 ! ! A1 A(2,1,3) 76.5386 -DE/DX = 0.0001 ! ! A2 A(2,1,5) 110.8807 -DE/DX = 0.0003 ! ! A3 A(2,1,13) 120.9667 -DE/DX = 0.0001 ! ! A4 A(3,1,5) 59.4769 -DE/DX = 0.001 ! ! A5 A(3,1,13) 130.8526 -DE/DX = -0.0013 ! ! A6 A(5,1,13) 128.1481 -DE/DX = -0.0004 ! ! A7 A(1,2,15) 111.1856 -DE/DX = 0.0 ! ! A8 A(1,3,4) 153.2163 -DE/DX = 0.0 ! ! A9 A(1,3,9) 84.7815 -DE/DX = 0.0 ! ! A10 A(4,3,9) 112.8647 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.3353 -DE/DX = 0.0 ! ! A12 A(1,5,7) 109.3911 -DE/DX = 0.0 ! ! A13 A(1,5,8) 109.1565 -DE/DX = 0.0 ! ! A14 A(6,5,7) 110.3713 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.0161 -DE/DX = 0.0 ! ! A16 A(7,5,8) 110.5407 -DE/DX = 0.0 ! ! A17 A(3,9,10) 108.4046 -DE/DX = 0.0 ! ! A18 A(3,9,11) 114.1759 -DE/DX = 0.0 ! ! A19 A(3,9,12) 108.2817 -DE/DX = 0.0 ! ! A20 A(10,9,11) 108.3476 -DE/DX = 0.0 ! ! A21 A(10,9,12) 107.9824 -DE/DX = 0.0 ! ! A22 A(11,9,12) 109.4784 -DE/DX = 0.0 ! ! A23 A(1,13,14) 50.512 -DE/DX = -0.0053 ! ! D1 D(3,1,2,15) 130.5282 -DE/DX = -0.0008 ! ! D2 D(5,1,2,15) 179.9674 -DE/DX = 0.0002 ! ! D3 D(13,1,2,15) 0.6798 -DE/DX = 0.0006 ! ! D4 D(2,1,3,4) 146.7185 -DE/DX = -0.0001 ! ! D5 D(2,1,3,9) 13.4897 -DE/DX = -0.0001 ! ! D6 D(5,1,3,4) 22.2067 -DE/DX = 0.0002 ! ! D7 D(5,1,3,9) -111.0221 -DE/DX = 0.0002 ! ! D8 D(13,1,3,4) -93.7784 -DE/DX = -0.0002 ! ! D9 D(13,1,3,9) 132.9928 -DE/DX = -0.0001 ! ! D10 D(2,1,5,6) 52.8568 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) 173.8276 -DE/DX = 0.0 ! ! D12 D(2,1,5,8) -65.1047 -DE/DX = 0.0 ! ! D13 D(3,1,5,6) 111.9162 -DE/DX = 0.0005 ! ! D14 D(3,1,5,7) -127.113 -DE/DX = 0.0005 ! ! D15 D(3,1,5,8) -6.0453 -DE/DX = 0.0005 ! ! D16 D(13,1,5,6) -127.9199 -DE/DX = -0.0005 ! ! D17 D(13,1,5,7) -6.9492 -DE/DX = -0.0005 ! ! D18 D(13,1,5,8) 114.1186 -DE/DX = -0.0005 ! ! D19 D(2,1,13,14) 93.1774 -DE/DX = -0.0001 ! ! D20 D(3,1,13,14) -6.0299 -DE/DX = 0.0007 ! ! D21 D(5,1,13,14) -85.9762 -DE/DX = 0.0004 ! ! D22 D(1,3,9,10) 103.3643 -DE/DX = 0.0 ! ! D23 D(1,3,9,11) -135.7706 -DE/DX = 0.0 ! ! D24 D(1,3,9,12) -13.5457 -DE/DX = 0.0 ! ! D25 D(4,3,9,10) -55.7604 -DE/DX = 0.0 ! ! D26 D(4,3,9,11) 65.1047 -DE/DX = 0.0 ! ! D27 D(4,3,9,12) -172.6704 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02213109 RMS(Int)= 0.00257331 Iteration 2 RMS(Cart)= 0.00022276 RMS(Int)= 0.00256478 Iteration 3 RMS(Cart)= 0.00000277 RMS(Int)= 0.00256478 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00256478 Iteration 1 RMS(Cart)= 0.00026799 RMS(Int)= 0.00003098 Iteration 2 RMS(Cart)= 0.00000325 RMS(Int)= 0.00003117 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.682815 0.898679 -0.158934 2 8 0 -0.692045 1.569166 0.506967 3 7 0 1.470265 -1.319516 -0.749220 4 1 0 1.936090 -2.202058 -0.881015 5 6 0 -1.696153 -0.546428 0.218303 6 1 0 -1.742189 -0.635034 1.296208 7 1 0 -2.548993 -1.026817 -0.234780 8 1 0 -0.773366 -1.011313 -0.118008 9 6 0 2.080223 -0.501001 0.326713 10 1 0 2.092042 -1.086996 1.236953 11 1 0 3.096699 -0.174492 0.116325 12 1 0 1.452689 0.360845 0.493533 13 8 0 -2.396638 1.466672 -0.940531 14 1 0 1.462609 -0.820071 -1.595969 15 1 0 -0.680414 2.507278 0.264801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369161 0.000000 3 N 3.900095 3.820743 0.000000 4 H 4.820005 4.801638 1.006600 0.000000 5 C 1.493593 2.359512 3.399995 4.140387 0.000000 6 H 2.115004 2.565971 3.869386 4.552538 1.082520 7 H 2.112713 3.276824 4.062604 4.681323 1.078608 8 H 2.115855 2.656328 2.351020 3.056339 1.086628 9 C 4.044182 3.464615 1.483121 2.091166 3.778205 10 H 4.487867 3.916532 2.094172 2.398640 3.959833 11 H 4.906243 4.188977 2.169225 2.540222 4.808344 12 H 3.247517 2.461729 2.090061 2.948140 3.288480 13 O 1.201271 2.238614 4.769945 5.677645 2.426137 14 H 3.861717 3.843608 0.983101 1.626417 3.652976 15 H 1.942150 0.968934 4.505331 5.507888 3.218540 6 7 8 9 10 6 H 0.000000 7 H 1.774359 0.000000 8 H 1.755053 1.779530 0.000000 9 C 3.945721 4.692696 2.932774 0.000000 10 H 3.861231 4.869170 3.170522 1.082621 0.000000 11 H 5.001906 5.720452 3.966432 1.088162 1.760060 12 H 3.441411 4.297616 2.685539 1.079076 1.748625 13 O 3.138228 2.595917 3.074405 5.051725 5.604543 14 H 4.320839 4.241288 2.687103 2.044494 2.914255 15 H 3.473513 4.028771 3.540574 4.083465 4.642240 11 12 13 14 15 11 H 0.000000 12 H 1.769644 0.000000 13 O 5.829847 4.254023 0.000000 14 H 2.453360 2.400140 4.533495 0.000000 15 H 4.634708 3.034736 2.341177 4.373358 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.497381 0.015052 -0.002774 2 8 0 -0.925851 -1.190962 -0.308528 3 7 0 2.313350 0.656044 0.524673 4 1 0 3.138461 1.232339 0.506769 5 6 0 -0.812965 1.128684 -0.725422 6 1 0 -0.782086 0.903564 -1.783825 7 1 0 -1.347585 2.049421 -0.552738 8 1 0 0.210370 1.209335 -0.368995 9 6 0 2.490751 -0.626904 -0.197975 10 1 0 2.804042 -0.408142 -1.210922 11 1 0 3.224319 -1.293517 0.251025 12 1 0 1.534151 -1.123987 -0.245192 13 8 0 -2.416227 0.086475 0.767728 14 1 0 2.046528 0.489607 1.456118 15 1 0 -1.367460 -1.916027 0.158477 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4269022 1.4084607 1.2835829 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 239.5762512197 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.40D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001621 -0.000412 -0.000275 Ang= -0.19 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320439. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.225138818 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000864823 -0.000873755 0.000685224 2 8 -0.000008846 -0.000098401 0.000112420 3 7 0.005206216 -0.007446977 0.016737780 4 1 -0.001038868 -0.000247467 0.001556540 5 6 0.000171717 -0.000007438 0.000258180 6 1 0.000027408 -0.000054130 -0.000004413 7 1 0.000015993 0.000038900 -0.000014182 8 1 -0.000072857 0.000006409 0.000041474 9 6 -0.001053517 -0.003011608 0.003625809 10 1 0.000353629 0.000857891 0.000256183 11 1 0.000153108 -0.000052068 -0.000358937 12 1 -0.000073629 0.000124261 0.000040662 13 8 -0.001077296 0.001010383 -0.001065531 14 1 -0.003474646 0.009752486 -0.021857416 15 1 0.000006766 0.000001514 -0.000013791 ------------------------------------------------------------------- Cartesian Forces: Max 0.021857416 RMS 0.004669212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024363180 RMS 0.003915982 Search for a local minimum. Step number 1 out of a maximum of 100 on scan point 15 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00031 0.00070 0.00213 0.00432 0.00591 Eigenvalues --- 0.01017 0.01412 0.02268 0.02387 0.03920 Eigenvalues --- 0.05899 0.06412 0.07446 0.08278 0.08777 Eigenvalues --- 0.12552 0.14657 0.16237 0.17388 0.17713 Eigenvalues --- 0.18220 0.19396 0.19792 0.21870 0.25334 Eigenvalues --- 0.32455 0.34703 0.35507 0.35963 0.36006 Eigenvalues --- 0.36483 0.37162 0.38315 0.43718 0.48829 Eigenvalues --- 0.55169 0.95212 1.294651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.62309885D-04 EMin= 3.11085143D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02735736 RMS(Int)= 0.00096783 Iteration 2 RMS(Cart)= 0.00086609 RMS(Int)= 0.00016658 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00016658 Iteration 1 RMS(Cart)= 0.00001013 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58734 0.00000 0.00000 0.00012 0.00012 2.58745 R2 7.37011 0.00110 0.00000 0.01183 0.01181 7.38192 R3 2.82248 0.00009 0.00000 0.00063 0.00063 2.82311 R4 2.27007 0.00309 0.00000 0.00202 0.00194 2.27202 R5 1.83102 0.00000 0.00000 -0.00010 -0.00010 1.83092 R6 1.90220 -0.00047 0.00000 -0.00408 -0.00408 1.89812 R7 2.80269 0.00118 0.00000 -0.00768 -0.00768 2.79501 R8 1.85779 0.02436 0.00000 0.00000 0.00000 1.85779 R9 2.04567 0.00000 0.00000 -0.00001 -0.00001 2.04565 R10 2.03827 -0.00002 0.00000 0.00001 0.00001 2.03828 R11 2.05343 -0.00008 0.00000 -0.00030 -0.00030 2.05313 R12 2.04586 -0.00025 0.00000 -0.00090 -0.00090 2.04496 R13 2.05633 0.00020 0.00000 0.00137 0.00137 2.05770 R14 2.03916 0.00015 0.00000 0.00088 0.00088 2.04004 R15 8.56706 -0.00135 0.00000 -0.06364 -0.06363 8.50344 A1 1.33574 -0.00474 0.00000 0.00604 0.00608 1.34182 A2 1.93631 -0.00092 0.00000 -0.00117 -0.00117 1.93515 A3 2.11168 0.00022 0.00000 -0.00109 -0.00107 2.11061 A4 1.04159 0.00369 0.00000 0.00575 0.00592 1.04751 A5 2.27950 0.00159 0.00000 -0.01128 -0.01149 2.26802 A6 2.23509 0.00071 0.00000 0.00229 0.00226 2.23735 A7 1.94041 -0.00001 0.00000 -0.00039 -0.00039 1.94002 A8 2.67389 -0.00080 0.00000 -0.03077 -0.03060 2.64329 A9 1.47948 0.00034 0.00000 -0.00415 -0.00467 1.47481 A10 1.96983 -0.00079 0.00000 0.01082 0.01014 1.97998 A11 1.90823 0.00009 0.00000 -0.00009 -0.00009 1.90815 A12 1.90910 -0.00007 0.00000 -0.00010 -0.00010 1.90900 A13 1.90517 0.00004 0.00000 0.00019 0.00019 1.90536 A14 1.92644 0.00000 0.00000 0.00039 0.00039 1.92683 A15 1.88523 -0.00005 0.00000 -0.00019 -0.00019 1.88504 A16 1.92934 0.00000 0.00000 -0.00020 -0.00020 1.92914 A17 1.89200 0.00153 0.00000 0.00393 0.00393 1.89593 A18 1.99271 -0.00079 0.00000 -0.00137 -0.00137 1.99135 A19 1.88995 -0.00009 0.00000 0.00374 0.00374 1.89369 A20 1.89101 -0.00031 0.00000 -0.00123 -0.00123 1.88979 A21 1.88460 -0.00044 0.00000 -0.00233 -0.00234 1.88226 A22 1.91078 0.00012 0.00000 -0.00280 -0.00280 1.90798 A23 0.86285 0.00455 0.00000 0.01460 0.01389 0.87673 D1 2.27524 -0.00090 0.00000 -0.01204 -0.01215 2.26309 D2 -3.14144 0.00094 0.00000 0.00014 0.00017 -3.14127 D3 0.01402 -0.00007 0.00000 -0.00202 -0.00193 0.01210 D4 2.55871 0.00115 0.00000 -0.06689 -0.06673 2.49197 D5 0.23453 0.00387 0.00000 -0.03316 -0.03331 0.20123 D6 0.38646 0.00080 0.00000 -0.05606 -0.05591 0.33055 D7 -1.93771 0.00352 0.00000 -0.02233 -0.02248 -1.96019 D8 -1.63920 -0.00224 0.00000 -0.06558 -0.06544 -1.70465 D9 2.31981 0.00048 0.00000 -0.03185 -0.03201 2.28780 D10 0.92304 0.00059 0.00000 -0.00100 -0.00100 0.92203 D11 3.03439 0.00060 0.00000 -0.00063 -0.00064 3.03375 D12 -1.13577 0.00059 0.00000 -0.00083 -0.00083 -1.13661 D13 1.95549 -0.00229 0.00000 0.01311 0.01318 1.96867 D14 -2.21634 -0.00228 0.00000 0.01348 0.01355 -2.20280 D15 -0.10332 -0.00230 0.00000 0.01329 0.01335 -0.08997 D16 -2.23366 0.00169 0.00000 0.00131 0.00125 -2.23241 D17 -0.12231 0.00170 0.00000 0.00168 0.00161 -0.12069 D18 1.99072 0.00168 0.00000 0.00149 0.00142 1.99214 D19 1.62633 0.00725 0.00000 0.02655 0.02655 1.65288 D20 -0.10219 0.01301 0.00000 0.02687 0.02694 -0.07526 D21 -1.49881 0.00606 0.00000 0.02403 0.02409 -1.47472 D22 1.80384 -0.00070 0.00000 0.00755 0.00735 1.81119 D23 -2.36990 -0.00051 0.00000 0.00793 0.00772 -2.36218 D24 -0.23660 -0.00096 0.00000 0.00617 0.00595 -0.23065 D25 -0.97284 0.00075 0.00000 0.04466 0.04487 -0.92797 D26 1.13661 0.00094 0.00000 0.04503 0.04524 1.18185 D27 -3.01328 0.00050 0.00000 0.04327 0.04348 -2.96980 Item Value Threshold Converged? Maximum Force 0.013376 0.000450 NO RMS Force 0.002487 0.000300 NO Maximum Displacement 0.089734 0.001800 NO RMS Displacement 0.027431 0.001200 NO Predicted change in Energy=-3.392374D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.675974 0.899301 -0.157972 2 8 0 -0.698554 1.561563 0.535447 3 7 0 1.485063 -1.319853 -0.743407 4 1 0 1.926752 -2.215632 -0.850161 5 6 0 -1.701657 -0.548433 0.209742 6 1 0 -1.771576 -0.643613 1.285794 7 1 0 -2.545520 -1.023421 -0.265322 8 1 0 -0.773152 -1.013985 -0.108942 9 6 0 2.090624 -0.488053 0.319145 10 1 0 2.116236 -1.062821 1.235673 11 1 0 3.102604 -0.152197 0.098296 12 1 0 1.457505 0.370539 0.484662 13 8 0 -2.370960 1.477373 -0.950657 14 1 0 1.415123 -0.863087 -1.611140 15 1 0 -0.678508 2.501233 0.300187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369222 0.000000 3 N 3.906345 3.834868 0.000000 4 H 4.812647 4.804097 1.004443 0.000000 5 C 1.493924 2.358895 3.414493 4.131379 0.000000 6 H 2.115227 2.564605 3.896236 4.550954 1.082514 7 H 2.112936 3.276379 4.069648 4.665257 1.078612 8 H 2.116165 2.655983 2.365510 3.046776 1.086471 9 C 4.042234 3.468030 1.479058 2.092525 3.794339 10 H 4.491439 3.911618 2.093133 2.390728 3.986657 11 H 4.899605 4.192479 2.165254 2.557336 4.821861 12 H 3.242107 2.463678 2.089579 2.947919 3.301575 13 O 1.202299 2.238869 4.768264 5.667338 2.428659 14 H 3.843513 3.867092 0.983101 1.634084 3.623388 15 H 1.941915 0.968881 4.513406 5.509946 3.217993 6 7 8 9 10 6 H 0.000000 7 H 1.774600 0.000000 8 H 1.754798 1.779278 0.000000 9 C 3.984370 4.703409 2.942971 0.000000 10 H 3.910669 4.897602 3.187309 1.082146 0.000000 11 H 5.040761 5.726479 3.975816 1.088888 1.759484 12 H 3.478115 4.304626 2.691673 1.079544 1.747130 13 O 3.139993 2.598870 3.077066 5.037959 5.600675 14 H 4.312244 4.186123 2.658556 2.079171 2.938673 15 H 3.472215 4.028489 3.540212 4.074836 4.624739 11 12 13 14 15 11 H 0.000000 12 H 1.768865 0.000000 13 O 5.806523 4.235843 0.000000 14 H 2.505021 2.432286 4.499825 0.000000 15 H 4.623663 3.022655 2.340362 4.399445 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495902 0.015461 -0.000624 2 8 0 -0.931774 -1.189539 -0.323895 3 7 0 2.322950 0.658266 0.511930 4 1 0 3.133712 1.248491 0.455323 5 6 0 -0.822175 1.131506 -0.730244 6 1 0 -0.810370 0.911154 -1.790028 7 1 0 -1.351888 2.052358 -0.543585 8 1 0 0.207347 1.208801 -0.391824 9 6 0 2.489109 -0.637861 -0.180932 10 1 0 2.808280 -0.448059 -1.197369 11 1 0 3.214523 -1.301979 0.286400 12 1 0 1.529074 -1.129855 -0.222048 13 8 0 -2.402418 0.082124 0.786336 14 1 0 2.022022 0.572395 1.443894 15 1 0 -1.366004 -1.916473 0.147000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3808673 1.4084531 1.2833029 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 239.4623854861 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.40D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002368 -0.000924 0.000047 Ang= 0.29 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320423. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.225424745 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000140217 0.000465776 0.000161824 2 8 -0.000117472 -0.000264863 -0.000082361 3 7 0.001814996 -0.011070369 0.018316951 4 1 -0.000203860 -0.000227760 0.000626454 5 6 0.000007629 0.000094799 -0.000055439 6 1 -0.000006934 0.000004511 -0.000050899 7 1 0.000010471 -0.000025630 0.000028016 8 1 0.000007220 0.000032155 0.000025220 9 6 -0.000176912 0.000291691 -0.000600527 10 1 0.000000579 -0.000065104 -0.000041280 11 1 -0.000014566 -0.000005272 0.000016795 12 1 -0.000004839 -0.000053744 0.000039545 13 8 -0.000051890 -0.000359275 -0.000000237 14 1 -0.001426637 0.011099885 -0.018392447 15 1 0.000021998 0.000083201 0.000008383 ------------------------------------------------------------------- Cartesian Forces: Max 0.018392447 RMS 0.004537174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020975545 RMS 0.002701404 Search for a local minimum. Step number 2 out of a maximum of 100 on scan point 15 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.86D-04 DEPred=-3.39D-04 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 2.4573D+00 5.1167D-01 Trust test= 8.43D-01 RLast= 1.71D-01 DXMaxT set to 1.46D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00032 0.00076 0.00220 0.00433 0.00578 Eigenvalues --- 0.01016 0.01411 0.02278 0.02382 0.03904 Eigenvalues --- 0.05899 0.06356 0.07426 0.07976 0.08256 Eigenvalues --- 0.12462 0.14653 0.16221 0.17402 0.17755 Eigenvalues --- 0.18162 0.19392 0.19780 0.21870 0.25432 Eigenvalues --- 0.32508 0.34702 0.35543 0.35965 0.36006 Eigenvalues --- 0.36482 0.37165 0.38315 0.43651 0.48830 Eigenvalues --- 0.55167 0.94906 1.543021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.05367503D-05 EMin= 3.22353610D-04 Quartic linear search produced a step of -0.09600. Iteration 1 RMS(Cart)= 0.03372125 RMS(Int)= 0.00050949 Iteration 2 RMS(Cart)= 0.00058864 RMS(Int)= 0.00007195 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00007195 Iteration 1 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58745 -0.00019 -0.00001 -0.00058 -0.00059 2.58687 R2 7.38192 0.00075 -0.00113 0.02700 0.02587 7.40779 R3 2.82311 -0.00012 -0.00006 -0.00031 -0.00037 2.82274 R4 2.27202 0.00039 -0.00019 0.00041 0.00022 2.27223 R5 1.83092 0.00008 0.00001 0.00015 0.00016 1.83108 R6 1.89812 0.00005 0.00039 -0.00081 -0.00042 1.89770 R7 2.79501 -0.00041 0.00074 -0.00128 -0.00055 2.79447 R8 1.85779 0.02098 0.00000 0.00000 0.00000 1.85779 R9 2.04565 -0.00005 0.00000 0.00020 0.00020 2.04585 R10 2.03828 -0.00001 0.00000 -0.00006 -0.00006 2.03822 R11 2.05313 -0.00002 0.00003 -0.00017 -0.00015 2.05299 R12 2.04496 0.00000 0.00009 -0.00004 0.00005 2.04501 R13 2.05770 -0.00002 -0.00013 0.00020 0.00007 2.05777 R14 2.04004 -0.00003 -0.00008 0.00001 -0.00007 2.03997 R15 8.50344 -0.00067 0.00611 0.09783 0.10394 8.60738 A1 1.34182 0.00110 -0.00058 -0.01618 -0.01665 1.32517 A2 1.93515 -0.00017 0.00011 -0.00084 -0.00090 1.93425 A3 2.11061 0.00002 0.00010 0.00117 0.00136 2.11198 A4 1.04751 -0.00180 -0.00057 -0.01035 -0.01078 1.03674 A5 2.26802 0.00069 0.00110 0.02811 0.02911 2.29713 A6 2.23735 0.00014 -0.00022 -0.00033 -0.00046 2.23689 A7 1.94002 0.00006 0.00004 0.00116 0.00120 1.94122 A8 2.64329 -0.00020 0.00294 -0.02335 -0.02041 2.62288 A9 1.47481 -0.00017 0.00045 -0.00053 -0.00032 1.47449 A10 1.97998 0.00033 -0.00097 0.00119 -0.00009 1.97989 A11 1.90815 -0.00001 0.00001 -0.00059 -0.00059 1.90756 A12 1.90900 0.00006 0.00001 0.00025 0.00026 1.90926 A13 1.90536 -0.00004 -0.00002 0.00092 0.00090 1.90626 A14 1.92683 -0.00003 -0.00004 -0.00085 -0.00089 1.92594 A15 1.88504 0.00001 0.00002 -0.00107 -0.00105 1.88399 A16 1.92914 0.00000 0.00002 0.00133 0.00135 1.93049 A17 1.89593 -0.00012 -0.00038 0.00131 0.00094 1.89687 A18 1.99135 0.00004 0.00013 -0.00065 -0.00052 1.99083 A19 1.89369 0.00003 -0.00036 0.00003 -0.00033 1.89336 A20 1.88979 0.00002 0.00012 -0.00064 -0.00053 1.88926 A21 1.88226 0.00002 0.00022 0.00025 0.00048 1.88274 A22 1.90798 0.00001 0.00027 -0.00025 0.00002 1.90800 A23 0.87673 0.00118 -0.00133 -0.02567 -0.02710 0.84963 D1 2.26309 0.00095 0.00117 0.02274 0.02392 2.28700 D2 -3.14127 -0.00042 -0.00002 -0.00068 -0.00069 3.14122 D3 0.01210 -0.00051 0.00018 -0.00123 -0.00106 0.01104 D4 2.49197 -0.00054 0.00641 0.02459 0.03117 2.52314 D5 0.20123 -0.00069 0.00320 0.05745 0.06070 0.26193 D6 0.33055 -0.00058 0.00537 0.00503 0.01036 0.34091 D7 -1.96019 -0.00074 0.00216 0.03788 0.03989 -1.92031 D8 -1.70465 0.00055 0.00628 0.01851 0.02483 -1.67981 D9 2.28780 0.00039 0.00307 0.05137 0.05436 2.34216 D10 0.92203 -0.00013 0.00010 0.01517 0.01526 0.93729 D11 3.03375 -0.00012 0.00006 0.01392 0.01397 3.04772 D12 -1.13661 -0.00010 0.00008 0.01627 0.01634 -1.12026 D13 1.96867 0.00015 -0.00127 -0.01459 -0.01585 1.95281 D14 -2.20280 0.00015 -0.00130 -0.01585 -0.01714 -2.21994 D15 -0.08997 0.00017 -0.00128 -0.01349 -0.01477 -0.10474 D16 -2.23241 -0.00003 -0.00012 0.01579 0.01568 -2.21674 D17 -0.12069 -0.00003 -0.00016 0.01454 0.01439 -0.10631 D18 1.99214 -0.00001 -0.00014 0.01689 0.01676 2.00889 D19 1.65288 -0.00181 -0.00255 -0.01858 -0.02109 1.63178 D20 -0.07526 -0.00398 -0.00259 -0.01621 -0.01882 -0.09408 D21 -1.47472 -0.00191 -0.00231 -0.01924 -0.02153 -1.49625 D22 1.81119 -0.00005 -0.00071 -0.01855 -0.01931 1.79187 D23 -2.36218 -0.00009 -0.00074 -0.01885 -0.01965 -2.38183 D24 -0.23065 -0.00002 -0.00057 -0.01959 -0.02022 -0.25087 D25 -0.92797 0.00011 -0.00431 0.01220 0.00795 -0.92001 D26 1.18185 0.00007 -0.00434 0.01190 0.00762 1.18947 D27 -2.96980 0.00014 -0.00417 0.01117 0.00705 -2.96275 Item Value Threshold Converged? Maximum Force 0.003739 0.000450 NO RMS Force 0.000674 0.000300 NO Maximum Displacement 0.098376 0.001800 NO RMS Displacement 0.033887 0.001200 NO Predicted change in Energy=-2.609946D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.689621 0.901344 -0.156896 2 8 0 -0.689639 1.572869 0.493494 3 7 0 1.491531 -1.308418 -0.760126 4 1 0 1.919068 -2.210697 -0.867669 5 6 0 -1.687030 -0.545318 0.215117 6 1 0 -1.726338 -0.637560 1.293082 7 1 0 -2.538129 -1.032184 -0.234252 8 1 0 -0.761665 -1.000735 -0.126270 9 6 0 2.082020 -0.504014 0.331212 10 1 0 2.078459 -1.094497 1.238079 11 1 0 3.103470 -0.178508 0.140308 12 1 0 1.456670 0.360308 0.496186 13 8 0 -2.423018 1.470732 -0.920915 14 1 0 1.448057 -0.826679 -1.616002 15 1 0 -0.685829 2.512270 0.256000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368910 0.000000 3 N 3.920033 3.825033 0.000000 4 H 4.817949 4.793067 1.004222 0.000000 5 C 1.493730 2.357752 3.411257 4.117020 0.000000 6 H 2.114712 2.569062 3.875615 4.520242 1.082618 7 H 2.112932 3.276099 4.073206 4.653677 1.078582 8 H 2.116587 2.648156 2.360791 3.033152 1.086393 9 C 4.054448 3.467257 1.478770 2.092041 3.771064 10 H 4.486398 3.915561 2.093578 2.388616 3.940427 11 H 4.922208 4.192820 2.164676 2.559027 4.805105 12 H 3.258586 2.465148 2.089062 2.946859 3.283597 13 O 1.202414 2.239550 4.803460 5.692931 2.428312 14 H 3.867826 3.844158 0.983101 1.642364 3.641557 15 H 1.942464 0.968965 4.513432 5.509495 3.217595 6 7 8 9 10 6 H 0.000000 7 H 1.774114 0.000000 8 H 1.754152 1.780020 0.000000 9 C 3.930219 4.684494 2.922767 0.000000 10 H 3.832532 4.846083 3.152229 1.082170 0.000000 11 H 4.986648 5.718102 3.960604 1.088925 1.759200 12 H 3.429625 4.293133 2.675986 1.079505 1.747423 13 O 3.135608 2.597950 3.082159 5.075708 5.612928 14 H 4.309910 4.223878 2.670669 2.073081 2.935118 15 H 3.475576 4.029208 3.534556 4.094461 4.649144 11 12 13 14 15 11 H 0.000000 12 H 1.768876 0.000000 13 O 5.864150 4.277055 0.000000 14 H 2.499028 2.422881 4.554829 0.000000 15 H 4.648920 3.046134 2.342597 4.382516 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503061 0.016225 -0.003948 2 8 0 -0.923978 -1.189814 -0.293861 3 7 0 2.328318 0.643727 0.537748 4 1 0 3.129341 1.247040 0.484490 5 6 0 -0.805605 1.126038 -0.720257 6 1 0 -0.768274 0.900994 -1.778569 7 1 0 -1.335863 2.050040 -0.551779 8 1 0 0.215779 1.199670 -0.357484 9 6 0 2.495536 -0.623098 -0.206531 10 1 0 2.795922 -0.392497 -1.220278 11 1 0 3.235433 -1.296432 0.223508 12 1 0 1.539878 -1.123273 -0.249811 13 8 0 -2.438412 0.089410 0.748091 14 1 0 2.039390 0.510754 1.467977 15 1 0 -1.371935 -1.914140 0.168285 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4759759 1.3989743 1.2754129 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 239.4280755286 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.40D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002350 0.001704 0.000334 Ang= -0.33 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320409. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.225441435 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083716 0.000233185 -0.000190096 2 8 -0.000061507 0.000086391 -0.000028019 3 7 0.000907856 -0.010047118 0.019355889 4 1 -0.000149207 0.000266761 -0.000709786 5 6 -0.000067916 -0.000027267 -0.000008605 6 1 -0.000024359 0.000001209 0.000011527 7 1 0.000016654 -0.000018760 0.000009963 8 1 -0.000035289 0.000012106 -0.000037187 9 6 -0.000018042 0.000051987 0.000047887 10 1 -0.000000048 -0.000044411 0.000041248 11 1 -0.000008099 0.000010713 0.000026897 12 1 0.000000841 0.000051416 0.000020360 13 8 0.000241730 -0.000242810 0.000259700 14 1 -0.000703785 0.009706652 -0.018805130 15 1 -0.000015114 -0.000040052 0.000005352 ------------------------------------------------------------------- Cartesian Forces: Max 0.019355889 RMS 0.004535496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021074493 RMS 0.002652721 Search for a local minimum. Step number 3 out of a maximum of 100 on scan point 15 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.67D-05 DEPred=-2.61D-05 R= 6.39D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 2.4573D+00 5.1239D-01 Trust test= 6.39D-01 RLast= 1.71D-01 DXMaxT set to 1.46D+00 ITU= 1 1 0 Eigenvalues --- 0.00033 0.00075 0.00208 0.00436 0.00605 Eigenvalues --- 0.01010 0.01400 0.02245 0.02393 0.03958 Eigenvalues --- 0.05898 0.06457 0.07440 0.08244 0.08833 Eigenvalues --- 0.12814 0.14798 0.16268 0.17404 0.17817 Eigenvalues --- 0.18549 0.19372 0.19922 0.22032 0.25478 Eigenvalues --- 0.32641 0.34710 0.35552 0.35965 0.36007 Eigenvalues --- 0.36490 0.37186 0.38318 0.43723 0.48903 Eigenvalues --- 0.55171 0.96514 1.800161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.14495732D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71488 0.28512 Iteration 1 RMS(Cart)= 0.00397214 RMS(Int)= 0.00002441 Iteration 2 RMS(Cart)= 0.00001056 RMS(Int)= 0.00002237 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002237 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58687 -0.00004 0.00017 -0.00047 -0.00031 2.58656 R2 7.40779 -0.00058 -0.00738 0.00502 -0.00235 7.40544 R3 2.82274 0.00003 0.00010 0.00008 0.00018 2.82292 R4 2.27223 -0.00057 -0.00006 -0.00031 -0.00037 2.27187 R5 1.83108 -0.00004 -0.00005 0.00000 -0.00005 1.83103 R6 1.89770 -0.00023 0.00012 -0.00041 -0.00029 1.89742 R7 2.79447 0.00013 0.00016 -0.00064 -0.00049 2.79398 R8 1.85779 0.02107 0.00000 0.00000 0.00000 1.85779 R9 2.04585 0.00001 -0.00006 0.00001 -0.00005 2.04580 R10 2.03822 -0.00001 0.00002 -0.00004 -0.00003 2.03820 R11 2.05299 -0.00002 0.00004 -0.00004 0.00000 2.05298 R12 2.04501 0.00006 -0.00001 0.00009 0.00008 2.04509 R13 2.05777 -0.00001 -0.00002 0.00004 0.00002 2.05779 R14 2.03997 0.00004 0.00002 0.00015 0.00017 2.04014 R15 8.60738 0.00058 -0.02964 0.02050 -0.00913 8.59825 A1 1.32517 -0.00050 0.00475 -0.00137 0.00334 1.32852 A2 1.93425 -0.00001 0.00026 0.00014 0.00044 1.93469 A3 2.11198 -0.00002 -0.00039 0.00052 0.00011 2.11209 A4 1.03674 0.00039 0.00307 -0.00164 0.00139 1.03813 A5 2.29713 0.00029 -0.00830 0.00333 -0.00493 2.29219 A6 2.23689 0.00004 0.00013 -0.00066 -0.00055 2.23634 A7 1.94122 -0.00003 -0.00034 0.00026 -0.00008 1.94114 A8 2.62288 0.00007 0.00582 -0.00454 0.00127 2.62415 A9 1.47449 -0.00010 0.00009 0.00037 0.00053 1.47502 A10 1.97989 0.00009 0.00002 0.00204 0.00216 1.98206 A11 1.90756 0.00000 0.00017 0.00010 0.00027 1.90783 A12 1.90926 0.00003 -0.00007 0.00014 0.00007 1.90933 A13 1.90626 -0.00003 -0.00026 -0.00005 -0.00031 1.90595 A14 1.92594 -0.00002 0.00025 -0.00024 0.00001 1.92595 A15 1.88399 0.00003 0.00030 0.00008 0.00038 1.88437 A16 1.93049 -0.00002 -0.00038 -0.00003 -0.00042 1.93007 A17 1.89687 -0.00003 -0.00027 -0.00003 -0.00030 1.89657 A18 1.99083 0.00004 0.00015 0.00033 0.00048 1.99130 A19 1.89336 0.00004 0.00009 -0.00011 -0.00001 1.89335 A20 1.88926 -0.00001 0.00015 -0.00016 -0.00001 1.88925 A21 1.88274 0.00000 -0.00014 0.00008 -0.00006 1.88268 A22 1.90800 -0.00004 -0.00001 -0.00012 -0.00013 1.90788 A23 0.84963 0.00274 0.00773 -0.00323 0.00454 0.85418 D1 2.28700 -0.00002 -0.00682 0.00311 -0.00371 2.28330 D2 3.14122 0.00011 0.00020 -0.00004 0.00016 3.14138 D3 0.01104 -0.00008 0.00030 -0.00013 0.00017 0.01121 D4 2.52314 0.00039 -0.00889 0.00964 0.00070 2.52385 D5 0.26193 0.00029 -0.01731 0.00992 -0.00740 0.25453 D6 0.34091 0.00024 -0.00295 0.00703 0.00409 0.34499 D7 -1.92031 0.00013 -0.01137 0.00731 -0.00402 -1.92432 D8 -1.67981 -0.00001 -0.00708 0.00984 0.00274 -1.67707 D9 2.34216 -0.00012 -0.01550 0.01011 -0.00536 2.33680 D10 0.93729 0.00006 -0.00435 0.00010 -0.00425 0.93304 D11 3.04772 0.00006 -0.00398 -0.00004 -0.00402 3.04370 D12 -1.12026 0.00004 -0.00466 -0.00003 -0.00468 -1.12495 D13 1.95281 -0.00032 0.00452 -0.00331 0.00120 1.95402 D14 -2.21994 -0.00032 0.00489 -0.00346 0.00143 -2.21851 D15 -0.10474 -0.00034 0.00421 -0.00344 0.00077 -0.10397 D16 -2.21674 0.00027 -0.00447 0.00021 -0.00426 -2.22100 D17 -0.10631 0.00027 -0.00410 0.00007 -0.00403 -0.11034 D18 2.00889 0.00025 -0.00478 0.00008 -0.00469 2.00420 D19 1.63178 0.00088 0.00601 -0.00235 0.00365 1.63543 D20 -0.09408 0.00145 0.00537 -0.00326 0.00212 -0.09196 D21 -1.49625 0.00065 0.00614 -0.00247 0.00366 -1.49259 D22 1.79187 0.00004 0.00551 -0.00367 0.00186 1.79373 D23 -2.38183 0.00003 0.00560 -0.00368 0.00194 -2.37989 D24 -0.25087 0.00004 0.00576 -0.00369 0.00209 -0.24877 D25 -0.92001 -0.00004 -0.00227 0.00048 -0.00181 -0.92182 D26 1.18947 -0.00005 -0.00217 0.00047 -0.00172 1.18775 D27 -2.96275 -0.00004 -0.00201 0.00046 -0.00157 -2.96432 Item Value Threshold Converged? Maximum Force 0.001734 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.012371 0.001800 NO RMS Displacement 0.003974 0.001200 NO Predicted change in Energy=-4.832129D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.688224 0.901351 -0.157188 2 8 0 -0.692445 1.572820 0.499340 3 7 0 1.491071 -1.309525 -0.758026 4 1 0 1.918886 -2.211254 -0.867642 5 6 0 -1.688870 -0.545370 0.214984 6 1 0 -1.730955 -0.637738 1.292806 7 1 0 -2.539491 -1.031016 -0.236569 8 1 0 -0.763500 -1.002110 -0.124615 9 6 0 2.083580 -0.502536 0.329953 10 1 0 2.082894 -1.091504 1.237863 11 1 0 3.104182 -0.176087 0.136095 12 1 0 1.457629 0.361438 0.495070 13 8 0 -2.416472 1.470410 -0.926056 14 1 0 1.446760 -0.832090 -1.616268 15 1 0 -0.687040 2.512125 0.261600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368749 0.000000 3 N 3.918788 3.828397 0.000000 4 H 4.817084 4.796551 1.004070 0.000000 5 C 1.493825 2.358060 3.412141 4.118634 0.000000 6 H 2.114972 2.568006 3.877971 4.523806 1.082592 7 H 2.113055 3.276141 4.073686 4.654926 1.078568 8 H 2.116445 2.650402 2.361949 3.034685 1.086392 9 C 4.053975 3.470174 1.478512 2.093102 3.774445 10 H 4.487646 3.917467 2.093170 2.390374 3.945979 11 H 4.920777 4.195831 2.164777 2.560141 4.807904 12 H 3.257811 2.467850 2.088895 2.947624 3.286518 13 O 1.202220 2.239311 4.798454 5.688004 2.427909 14 H 3.868056 3.851699 0.983101 1.638730 3.642508 15 H 1.942252 0.968940 4.515397 5.511474 3.217780 6 7 8 9 10 6 H 0.000000 7 H 1.774088 0.000000 8 H 1.754371 1.779751 0.000000 9 C 3.936501 4.687539 2.926102 0.000000 10 H 3.841141 4.852221 3.156944 1.082213 0.000000 11 H 4.992960 5.720212 3.963490 1.088935 1.759236 12 H 3.435375 4.295485 2.678934 1.079597 1.747495 13 O 3.136491 2.597625 3.080256 5.071543 5.611617 14 H 4.312581 4.222954 2.671926 2.074108 2.935647 15 H 3.474879 4.029094 3.536221 4.095020 4.648846 11 12 13 14 15 11 H 0.000000 12 H 1.768879 0.000000 13 O 5.858049 4.272947 0.000000 14 H 2.499633 2.425361 4.549996 0.000000 15 H 4.649258 3.046239 2.342356 4.388994 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502376 0.016075 -0.003451 2 8 0 -0.926891 -1.190596 -0.297112 3 7 0 2.327987 0.645565 0.534092 4 1 0 3.128992 1.248721 0.481636 5 6 0 -0.807615 1.125619 -0.722988 6 1 0 -0.772647 0.899515 -1.781127 7 1 0 -1.338021 2.049463 -0.554196 8 1 0 0.214437 1.200584 -0.362381 9 6 0 2.495599 -0.625064 -0.203068 10 1 0 2.797886 -0.399699 -1.217473 11 1 0 3.234152 -1.296997 0.231472 12 1 0 1.539541 -1.124741 -0.245556 13 8 0 -2.433191 0.090510 0.753764 14 1 0 2.040250 0.519476 1.465647 15 1 0 -1.373485 -1.914371 0.167158 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4613339 1.3995995 1.2760421 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 239.4186059994 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.40D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000779 -0.000261 0.000047 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=4320353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.225446567 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048789 -0.000049739 0.000004799 2 8 0.000044031 0.000059601 0.000023814 3 7 0.000855391 -0.010250449 0.018559612 4 1 0.000029270 -0.000064604 -0.000036185 5 6 -0.000007635 0.000003168 0.000014564 6 1 0.000003461 0.000007640 -0.000000538 7 1 -0.000000169 0.000003604 -0.000014879 8 1 -0.000001220 0.000000834 0.000000343 9 6 0.000030608 0.000066993 0.000081378 10 1 0.000000478 -0.000008789 0.000014367 11 1 -0.000017311 -0.000007324 0.000004667 12 1 0.000012627 -0.000004772 0.000009479 13 8 0.000019325 -0.000018107 -0.000002089 14 1 -0.000916308 0.010275414 -0.018657085 15 1 -0.000003759 -0.000013471 -0.000002247 ------------------------------------------------------------------- Cartesian Forces: Max 0.018657085 RMS 0.004484058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021083991 RMS 0.002631162 Search for a local minimum. Step number 4 out of a maximum of 100 on scan point 15 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.13D-06 DEPred=-4.83D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-02 DXNew= 2.4573D+00 6.4487D-02 Trust test= 1.06D+00 RLast= 2.15D-02 DXMaxT set to 1.46D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00033 0.00078 0.00195 0.00445 0.00611 Eigenvalues --- 0.00996 0.01392 0.02258 0.02483 0.03960 Eigenvalues --- 0.05897 0.06438 0.07437 0.08225 0.08350 Eigenvalues --- 0.12574 0.14880 0.16250 0.17395 0.17783 Eigenvalues --- 0.18405 0.19398 0.19784 0.21903 0.25480 Eigenvalues --- 0.33035 0.34709 0.35591 0.35963 0.36009 Eigenvalues --- 0.36487 0.37203 0.38307 0.43652 0.49417 Eigenvalues --- 0.55167 0.96083 1.691241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.44368681D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98115 -0.01651 0.03536 Iteration 1 RMS(Cart)= 0.00387807 RMS(Int)= 0.00001679 Iteration 2 RMS(Cart)= 0.00001939 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000363 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58656 0.00006 0.00003 0.00007 0.00009 2.58665 R2 7.40544 -0.00005 -0.00087 -0.00253 -0.00340 7.40204 R3 2.82292 -0.00001 0.00001 -0.00015 -0.00014 2.82278 R4 2.27187 0.00014 0.00000 -0.00004 -0.00005 2.27182 R5 1.83103 -0.00001 0.00000 -0.00001 -0.00002 1.83101 R6 1.89742 0.00007 0.00002 0.00008 0.00010 1.89752 R7 2.79398 0.00012 0.00003 0.00025 0.00028 2.79427 R8 1.85779 0.02108 0.00000 0.00000 0.00000 1.85779 R9 2.04580 0.00000 -0.00001 -0.00013 -0.00013 2.04567 R10 2.03820 0.00000 0.00000 -0.00001 0.00000 2.03820 R11 2.05298 0.00000 0.00001 0.00010 0.00011 2.05309 R12 2.04509 0.00002 0.00000 0.00009 0.00008 2.04517 R13 2.05779 -0.00002 0.00000 -0.00009 -0.00010 2.05769 R14 2.04014 -0.00001 0.00000 -0.00004 -0.00004 2.04010 R15 8.59825 0.00005 -0.00350 0.00575 0.00224 8.60049 A1 1.32852 -0.00006 0.00053 0.00305 0.00358 1.33210 A2 1.93469 -0.00010 0.00002 0.00009 0.00012 1.93481 A3 2.11209 -0.00005 -0.00005 0.00016 0.00011 2.11220 A4 1.03813 -0.00029 0.00035 0.00071 0.00106 1.03919 A5 2.29219 0.00047 -0.00094 -0.00462 -0.00555 2.28664 A6 2.23634 0.00015 0.00003 -0.00026 -0.00024 2.23610 A7 1.94114 -0.00001 -0.00004 -0.00012 -0.00016 1.94098 A8 2.62415 0.00001 0.00070 -0.00428 -0.00359 2.62056 A9 1.47502 -0.00001 0.00000 -0.00205 -0.00206 1.47296 A10 1.98206 -0.00001 -0.00004 -0.00072 -0.00077 1.98128 A11 1.90783 -0.00001 0.00002 0.00029 0.00031 1.90814 A12 1.90933 -0.00001 -0.00001 -0.00021 -0.00022 1.90911 A13 1.90595 0.00000 -0.00003 -0.00062 -0.00065 1.90530 A14 1.92595 0.00001 0.00003 0.00045 0.00048 1.92643 A15 1.88437 0.00000 0.00003 0.00047 0.00050 1.88487 A16 1.93007 0.00000 -0.00004 -0.00038 -0.00042 1.92965 A17 1.89657 0.00000 -0.00003 -0.00021 -0.00024 1.89633 A18 1.99130 0.00000 0.00001 -0.00005 -0.00004 1.99126 A19 1.89335 0.00002 0.00001 0.00030 0.00031 1.89366 A20 1.88925 0.00000 0.00002 -0.00002 0.00000 1.88925 A21 1.88268 -0.00001 -0.00002 -0.00019 -0.00021 1.88247 A22 1.90788 -0.00001 0.00000 0.00016 0.00016 1.90804 A23 0.85418 0.00215 0.00087 0.00389 0.00476 0.85894 D1 2.28330 0.00028 -0.00078 -0.00386 -0.00463 2.27867 D2 3.14138 -0.00006 0.00002 -0.00084 -0.00082 3.14056 D3 0.01121 -0.00023 0.00003 -0.00020 -0.00017 0.01104 D4 2.52385 0.00006 -0.00112 -0.01086 -0.01197 2.51188 D5 0.25453 0.00008 -0.00201 0.00119 -0.00082 0.25371 D6 0.34499 -0.00006 -0.00044 -0.00777 -0.00821 0.33679 D7 -1.92432 -0.00004 -0.00133 0.00428 0.00294 -1.92138 D8 -1.67707 0.00004 -0.00093 -0.00896 -0.00989 -1.68696 D9 2.33680 0.00006 -0.00182 0.00309 0.00126 2.33806 D10 0.93304 0.00001 -0.00046 -0.00499 -0.00545 0.92759 D11 3.04370 0.00002 -0.00042 -0.00439 -0.00481 3.03889 D12 -1.12495 0.00001 -0.00049 -0.00537 -0.00586 -1.13081 D13 1.95402 -0.00021 0.00054 -0.00019 0.00035 1.95437 D14 -2.21851 -0.00021 0.00058 0.00041 0.00099 -2.21752 D15 -0.10397 -0.00021 0.00051 -0.00057 -0.00006 -0.10403 D16 -2.22100 0.00020 -0.00047 -0.00569 -0.00616 -2.22716 D17 -0.11034 0.00020 -0.00043 -0.00509 -0.00552 -0.11586 D18 2.00420 0.00020 -0.00050 -0.00607 -0.00657 1.99763 D19 1.63543 0.00010 0.00068 0.00056 0.00124 1.63667 D20 -0.09196 -0.00011 0.00063 -0.00081 -0.00018 -0.09215 D21 -1.49259 -0.00010 0.00069 0.00132 0.00201 -1.49057 D22 1.79373 0.00000 0.00065 -0.00500 -0.00435 1.78938 D23 -2.37989 -0.00001 0.00066 -0.00521 -0.00455 -2.38444 D24 -0.24877 0.00000 0.00068 -0.00482 -0.00414 -0.25292 D25 -0.92182 0.00000 -0.00025 0.00286 0.00261 -0.91921 D26 1.18775 0.00000 -0.00024 0.00265 0.00241 1.19016 D27 -2.96432 0.00000 -0.00022 0.00304 0.00282 -2.96150 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.013631 0.001800 NO RMS Displacement 0.003886 0.001200 NO Predicted change in Energy=-7.563247D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.686642 0.900692 -0.156681 2 8 0 -0.694212 1.573780 0.503354 3 7 0 1.490985 -1.308404 -0.761153 4 1 0 1.916392 -2.211842 -0.866464 5 6 0 -1.687652 -0.545604 0.216848 6 1 0 -1.728640 -0.637255 1.294703 7 1 0 -2.538711 -1.031160 -0.233973 8 1 0 -0.762805 -1.002650 -0.123941 9 6 0 2.081014 -0.501779 0.328646 10 1 0 2.075681 -1.090388 1.236827 11 1 0 3.102983 -0.177617 0.138470 12 1 0 1.456216 0.363476 0.491252 13 8 0 -2.411801 1.468022 -0.929699 14 1 0 1.453526 -0.833024 -1.620861 15 1 0 -0.688328 2.512667 0.264019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368798 0.000000 3 N 3.916989 3.831586 0.000000 4 H 4.813887 4.798185 1.004122 0.000000 5 C 1.493752 2.358134 3.412050 4.115707 0.000000 6 H 2.115079 2.566116 3.878528 4.520645 1.082522 7 H 2.112830 3.275903 4.073480 4.652096 1.078567 8 H 2.115954 2.652583 2.362011 3.031762 1.086448 9 C 4.049407 3.469921 1.478661 2.092773 3.770579 10 H 4.478988 3.912554 2.093161 2.388904 3.936981 11 H 4.918370 4.197525 2.164841 2.560461 4.805386 12 H 3.253609 2.467655 2.089237 2.947442 3.284148 13 O 1.202196 2.239405 4.792566 5.681430 2.427684 14 H 3.874306 3.862353 0.983101 1.638444 3.650587 15 H 1.942184 0.968930 4.516743 5.512127 3.217746 6 7 8 9 10 6 H 0.000000 7 H 1.774324 0.000000 8 H 1.754680 1.779540 0.000000 9 C 3.932568 4.683871 2.922844 0.000000 10 H 3.831649 4.843487 3.149029 1.082257 0.000000 11 H 4.989261 5.718038 3.961547 1.088884 1.759229 12 H 3.433701 4.293064 2.677464 1.079574 1.747381 13 O 3.137971 2.597316 3.077768 5.064478 5.601498 14 H 4.320304 4.230919 2.679864 2.074618 2.935931 15 H 3.473696 4.028725 3.537445 4.093937 4.644148 11 12 13 14 15 11 H 0.000000 12 H 1.768920 0.000000 13 O 5.853371 4.266225 0.000000 14 H 2.499102 2.427476 4.551183 0.000000 15 H 4.650530 3.044622 2.342350 4.397040 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501053 0.016620 -0.003316 2 8 0 -0.929995 -1.191979 -0.297921 3 7 0 2.327533 0.645677 0.534292 4 1 0 3.127631 1.249493 0.475041 5 6 0 -0.806583 1.123486 -0.727095 6 1 0 -0.771687 0.893762 -1.784385 7 1 0 -1.336814 2.047907 -0.560944 8 1 0 0.215361 1.199608 -0.366253 9 6 0 2.492103 -0.625916 -0.202191 10 1 0 2.789702 -0.401423 -1.218222 11 1 0 3.232917 -1.297007 0.229665 12 1 0 1.536100 -1.126019 -0.240071 13 8 0 -2.427982 0.094672 0.758252 14 1 0 2.047205 0.521062 1.468301 15 1 0 -1.376141 -1.913798 0.169793 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4484904 1.4013604 1.2781327 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 239.4484373597 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.40D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000969 -0.000264 0.000319 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=4320409. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.225447177 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006089 -0.000065601 0.000016969 2 8 0.000000268 0.000048135 -0.000014063 3 7 0.000813392 -0.010325402 0.018661532 4 1 -0.000004829 -0.000063530 -0.000040037 5 6 0.000009288 0.000002488 -0.000016121 6 1 0.000001517 -0.000007419 0.000002799 7 1 -0.000006219 -0.000018817 0.000004544 8 1 -0.000004302 -0.000004244 0.000003657 9 6 -0.000009478 0.000048448 0.000037319 10 1 -0.000000693 0.000008056 -0.000015251 11 1 0.000003546 0.000003022 -0.000000899 12 1 0.000010636 0.000002539 0.000013722 13 8 -0.000001103 0.000045808 -0.000008816 14 1 -0.000810551 0.010321805 -0.018649825 15 1 0.000004618 0.000004712 0.000004469 ------------------------------------------------------------------- Cartesian Forces: Max 0.018661532 RMS 0.004498299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021077763 RMS 0.002630052 Search for a local minimum. Step number 5 out of a maximum of 100 on scan point 15 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.10D-07 DEPred=-7.56D-07 R= 8.07D-01 Trust test= 8.07D-01 RLast= 2.70D-02 DXMaxT set to 1.46D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00034 0.00093 0.00181 0.00465 0.00604 Eigenvalues --- 0.01001 0.01389 0.02274 0.02509 0.03965 Eigenvalues --- 0.05895 0.06430 0.07440 0.07921 0.08257 Eigenvalues --- 0.12656 0.14940 0.16174 0.17361 0.17683 Eigenvalues --- 0.18368 0.19453 0.19660 0.21783 0.25480 Eigenvalues --- 0.33022 0.34808 0.35623 0.35991 0.36025 Eigenvalues --- 0.36483 0.37205 0.38321 0.43476 0.49633 Eigenvalues --- 0.55186 0.96630 1.638841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.42572072D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87650 0.23625 -0.07175 -0.04100 Iteration 1 RMS(Cart)= 0.00184653 RMS(Int)= 0.00000355 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000309 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58665 0.00002 -0.00007 0.00012 0.00005 2.58671 R2 7.40204 0.00005 0.00121 0.00128 0.00250 7.40453 R3 2.82278 0.00003 0.00002 0.00004 0.00006 2.82284 R4 2.27182 0.00023 -0.00003 0.00007 0.00005 2.27187 R5 1.83101 0.00000 0.00000 0.00000 0.00000 1.83101 R6 1.89752 0.00006 -0.00006 0.00016 0.00010 1.89762 R7 2.79427 0.00006 -0.00011 0.00026 0.00015 2.79441 R8 1.85779 0.02108 0.00000 0.00000 0.00000 1.85779 R9 2.04567 0.00000 0.00002 0.00003 0.00005 2.04572 R10 2.03820 0.00001 -0.00001 0.00002 0.00002 2.03821 R11 2.05309 0.00000 -0.00002 0.00001 -0.00001 2.05308 R12 2.04517 -0.00002 0.00000 -0.00004 -0.00004 2.04513 R13 2.05769 0.00000 0.00002 -0.00001 0.00001 2.05770 R14 2.04010 0.00000 0.00002 -0.00002 0.00000 2.04010 R15 8.60049 -0.00004 0.00295 0.00453 0.00749 8.60798 A1 1.33210 0.00001 -0.00075 -0.00039 -0.00114 1.33096 A2 1.93481 -0.00011 0.00000 0.00009 0.00008 1.93489 A3 2.11220 -0.00008 0.00005 -0.00020 -0.00014 2.11206 A4 1.03919 -0.00040 -0.00042 -0.00056 -0.00097 1.03822 A5 2.28664 0.00052 0.00132 0.00109 0.00240 2.28905 A6 2.23610 0.00019 -0.00005 0.00011 0.00006 2.23616 A7 1.94098 0.00001 0.00006 -0.00005 0.00002 1.94099 A8 2.62056 -0.00001 -0.00025 -0.00052 -0.00077 2.61979 A9 1.47296 -0.00002 0.00030 -0.00012 0.00017 1.47313 A10 1.98128 0.00003 0.00034 0.00007 0.00039 1.98168 A11 1.90814 0.00000 -0.00003 -0.00002 -0.00005 1.90809 A12 1.90911 0.00002 0.00005 0.00004 0.00008 1.90920 A13 1.90530 0.00000 0.00008 0.00008 0.00017 1.90547 A14 1.92643 -0.00001 -0.00009 -0.00005 -0.00014 1.92629 A15 1.88487 -0.00001 -0.00006 -0.00011 -0.00017 1.88470 A16 1.92965 -0.00001 0.00006 0.00005 0.00011 1.92977 A17 1.89633 -0.00001 0.00003 -0.00005 -0.00001 1.89632 A18 1.99126 0.00000 0.00004 -0.00006 -0.00002 1.99124 A19 1.89366 0.00003 -0.00005 0.00007 0.00002 1.89368 A20 1.88925 0.00000 -0.00002 0.00002 0.00000 1.88925 A21 1.88247 -0.00001 0.00004 0.00000 0.00004 1.88251 A22 1.90804 -0.00001 -0.00003 0.00001 -0.00002 1.90802 A23 0.85894 0.00205 -0.00119 -0.00094 -0.00213 0.85681 D1 2.27867 0.00034 0.00113 0.00095 0.00208 2.28075 D2 3.14056 -0.00008 0.00009 -0.00009 0.00000 3.14056 D3 0.01104 -0.00026 0.00000 -0.00007 -0.00007 0.01097 D4 2.51188 0.00005 0.00284 0.00062 0.00346 2.51533 D5 0.25371 0.00003 0.00176 0.00140 0.00315 0.25686 D6 0.33679 -0.00008 0.00190 -0.00024 0.00166 0.33844 D7 -1.92138 -0.00010 0.00082 0.00053 0.00135 -1.92003 D8 -1.68696 0.00006 0.00255 0.00024 0.00279 -1.68417 D9 2.33806 0.00004 0.00147 0.00102 0.00249 2.34055 D10 0.92759 0.00001 0.00082 0.00039 0.00121 0.92880 D11 3.03889 0.00001 0.00071 0.00034 0.00105 3.03994 D12 -1.13081 0.00001 0.00087 0.00048 0.00135 -1.12946 D13 1.95437 -0.00021 -0.00056 -0.00070 -0.00125 1.95312 D14 -2.21752 -0.00021 -0.00066 -0.00074 -0.00141 -2.21892 D15 -0.10403 -0.00020 -0.00051 -0.00060 -0.00111 -0.10514 D16 -2.22716 0.00019 0.00092 0.00037 0.00129 -2.22587 D17 -0.11586 0.00019 0.00082 0.00032 0.00114 -0.11472 D18 1.99763 0.00020 0.00097 0.00046 0.00143 1.99906 D19 1.63667 0.00001 -0.00061 -0.00029 -0.00090 1.63577 D20 -0.09215 -0.00031 -0.00051 -0.00031 -0.00082 -0.09297 D21 -1.49057 -0.00020 -0.00072 -0.00027 -0.00099 -1.49156 D22 1.78938 0.00000 -0.00005 -0.00056 -0.00061 1.78877 D23 -2.38444 -0.00001 -0.00002 -0.00061 -0.00064 -2.38508 D24 -0.25292 0.00000 -0.00008 -0.00058 -0.00066 -0.25358 D25 -0.91921 0.00001 -0.00020 0.00017 -0.00003 -0.91924 D26 1.19016 0.00000 -0.00018 0.00012 -0.00005 1.19010 D27 -2.96150 0.00001 -0.00024 0.00015 -0.00008 -2.96158 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.006700 0.001800 NO RMS Displacement 0.001846 0.001200 NO Predicted change in Energy=-8.945638D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.687725 0.901024 -0.156539 2 8 0 -0.693816 1.574589 0.500834 3 7 0 1.491394 -1.308140 -0.761480 4 1 0 1.916197 -2.211841 -0.867475 5 6 0 -1.686970 -0.545378 0.216704 6 1 0 -1.726151 -0.637226 1.294635 7 1 0 -2.538431 -1.031578 -0.232685 8 1 0 -0.762302 -1.001734 -0.125468 9 6 0 2.081000 -0.502643 0.329487 10 1 0 2.074605 -1.091958 1.237176 11 1 0 3.103307 -0.178908 0.140388 12 1 0 1.456573 0.362852 0.492242 13 8 0 -2.415346 1.468232 -0.927366 14 1 0 1.454794 -0.831895 -1.620746 15 1 0 -0.689124 2.513518 0.261638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368826 0.000000 3 N 3.918310 3.831279 0.000000 4 H 4.814937 4.798072 1.004176 0.000000 5 C 1.493783 2.358250 3.411839 4.115259 0.000000 6 H 2.115087 2.566702 3.876897 4.518942 1.082547 7 H 2.112925 3.276090 4.073769 4.651848 1.078576 8 H 2.116096 2.652242 2.361681 3.031385 1.086441 9 C 4.050899 3.470426 1.478739 2.093141 3.769900 10 H 4.479904 3.913672 2.093202 2.389307 3.935678 11 H 4.920203 4.197953 2.164900 2.560827 4.804880 12 H 3.255327 2.468310 2.089316 2.947733 3.283697 13 O 1.202220 2.239360 4.795662 5.684083 2.427766 14 H 3.875865 3.861190 0.983101 1.638463 3.650889 15 H 1.942218 0.968929 4.517354 5.512859 3.217850 6 7 8 9 10 6 H 0.000000 7 H 1.774266 0.000000 8 H 1.754584 1.779612 0.000000 9 C 3.929888 4.683476 2.922403 0.000000 10 H 3.828294 4.841925 3.148489 1.082235 0.000000 11 H 4.986582 5.717992 3.961143 1.088887 1.759213 12 H 3.431286 4.293019 2.677138 1.079574 1.747387 13 O 3.137711 2.597457 3.078364 5.067658 5.603524 14 H 4.319230 4.232307 2.679592 2.074596 2.935901 15 H 3.474147 4.028895 3.537259 4.095780 4.646432 11 12 13 14 15 11 H 0.000000 12 H 1.768908 0.000000 13 O 5.857363 4.269533 0.000000 14 H 2.499116 2.427373 4.555144 0.000000 15 H 4.652568 3.046729 2.342263 4.396764 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501710 0.016707 -0.003539 2 8 0 -0.929627 -1.191928 -0.296125 3 7 0 2.328184 0.644918 0.535363 4 1 0 3.127856 1.249481 0.477082 5 6 0 -0.805623 1.123507 -0.725927 6 1 0 -0.768998 0.893913 -1.783212 7 1 0 -1.335878 2.048091 -0.560699 8 1 0 0.215786 1.199280 -0.363524 9 6 0 2.492983 -0.625335 -0.203533 10 1 0 2.790008 -0.398864 -1.219269 11 1 0 3.234312 -1.296858 0.226771 12 1 0 1.537201 -1.125827 -0.241843 13 8 0 -2.430723 0.094724 0.755528 14 1 0 2.048176 0.518359 1.469208 15 1 0 -1.376851 -1.913645 0.170715 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4549270 1.4004436 1.2772117 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 239.4317460159 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.40D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000187 0.000121 0.000019 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4320409. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.225447267 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009651 -0.000014079 -0.000011915 2 8 -0.000001157 0.000002049 -0.000002845 3 7 0.000800288 -0.010330551 0.018646525 4 1 -0.000001593 -0.000002736 0.000001632 5 6 0.000006273 0.000012370 0.000001472 6 1 0.000000889 0.000000120 -0.000001742 7 1 0.000000404 -0.000004390 -0.000001291 8 1 -0.000003437 -0.000000590 0.000001854 9 6 -0.000002417 -0.000005248 0.000001182 10 1 0.000000042 -0.000000497 -0.000000221 11 1 -0.000000329 0.000000342 -0.000002188 12 1 -0.000002114 0.000003299 -0.000002049 13 8 0.000009947 0.000004270 0.000012196 14 1 -0.000796785 0.010336408 -0.018643790 15 1 -0.000000361 -0.000000768 0.000001179 ------------------------------------------------------------------- Cartesian Forces: Max 0.018646525 RMS 0.004497213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021079572 RMS 0.002630210 Search for a local minimum. Step number 6 out of a maximum of 100 on scan point 15 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.97D-08 DEPred=-8.95D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.18D-02 DXMaxT set to 1.46D+00 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00031 0.00094 0.00185 0.00476 0.00602 Eigenvalues --- 0.01009 0.01388 0.02244 0.02575 0.03980 Eigenvalues --- 0.05893 0.06437 0.07454 0.08114 0.08257 Eigenvalues --- 0.12704 0.14966 0.16002 0.17394 0.17642 Eigenvalues --- 0.18420 0.19436 0.19603 0.21850 0.25348 Eigenvalues --- 0.33245 0.35260 0.35654 0.35992 0.36180 Eigenvalues --- 0.36579 0.37220 0.38380 0.43524 0.49598 Eigenvalues --- 0.55209 0.97061 1.696091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.42212979D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03367 -0.06085 0.02347 0.00421 -0.00051 Iteration 1 RMS(Cart)= 0.00032945 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58671 0.00000 0.00000 0.00001 0.00001 2.58672 R2 7.40453 0.00004 0.00020 0.00025 0.00045 7.40498 R3 2.82284 -0.00001 0.00000 -0.00003 -0.00002 2.82282 R4 2.27187 0.00020 0.00000 -0.00001 -0.00001 2.27186 R5 1.83101 0.00000 0.00000 0.00000 0.00000 1.83101 R6 1.89762 0.00000 0.00000 0.00000 0.00000 1.89762 R7 2.79441 -0.00001 0.00000 -0.00001 -0.00002 2.79440 R8 1.85779 0.02108 0.00000 0.00000 0.00000 1.85779 R9 2.04572 0.00000 0.00001 0.00000 0.00001 2.04573 R10 2.03821 0.00000 0.00000 0.00001 0.00001 2.03822 R11 2.05308 0.00000 0.00000 -0.00002 -0.00002 2.05306 R12 2.04513 0.00000 0.00000 0.00000 0.00000 2.04513 R13 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 R14 2.04010 0.00000 0.00000 0.00001 0.00001 2.04011 R15 8.60798 -0.00004 0.00028 0.00151 0.00179 8.60977 A1 1.33096 -0.00002 -0.00016 -0.00019 -0.00035 1.33061 A2 1.93489 -0.00013 0.00000 -0.00003 -0.00003 1.93486 A3 2.11206 -0.00005 -0.00001 -0.00001 -0.00002 2.11204 A4 1.03822 -0.00038 -0.00007 -0.00018 -0.00025 1.03797 A5 2.28905 0.00052 0.00026 0.00046 0.00073 2.28977 A6 2.23616 0.00018 0.00001 0.00004 0.00005 2.23622 A7 1.94099 0.00000 0.00001 0.00000 0.00001 1.94100 A8 2.61979 0.00000 0.00006 -0.00015 -0.00010 2.61969 A9 1.47313 0.00000 0.00006 -0.00007 -0.00001 1.47312 A10 1.98168 0.00000 0.00003 -0.00001 0.00002 1.98170 A11 1.90809 0.00000 -0.00001 -0.00002 -0.00004 1.90805 A12 1.90920 0.00000 0.00001 0.00002 0.00003 1.90922 A13 1.90547 0.00000 0.00002 0.00004 0.00007 1.90554 A14 1.92629 0.00000 -0.00002 -0.00002 -0.00003 1.92626 A15 1.88470 0.00000 -0.00002 -0.00002 -0.00004 1.88466 A16 1.92977 0.00000 0.00002 0.00000 0.00001 1.92978 A17 1.89632 0.00000 0.00001 0.00001 0.00002 1.89634 A18 1.99124 0.00000 0.00000 -0.00001 -0.00002 1.99123 A19 1.89368 0.00000 -0.00001 -0.00001 -0.00002 1.89366 A20 1.88925 0.00000 0.00000 0.00001 0.00001 1.88926 A21 1.88251 0.00000 0.00001 0.00001 0.00002 1.88253 A22 1.90802 0.00000 0.00000 0.00000 -0.00001 1.90801 A23 0.85681 0.00206 -0.00023 -0.00037 -0.00061 0.85620 D1 2.28075 0.00033 0.00022 0.00046 0.00068 2.28143 D2 3.14056 -0.00008 0.00002 0.00012 0.00014 3.14070 D3 0.01097 -0.00025 0.00000 0.00003 0.00003 0.01100 D4 2.51533 0.00003 0.00046 -0.00018 0.00028 2.51561 D5 0.25686 0.00003 0.00019 0.00018 0.00037 0.25723 D6 0.33844 -0.00008 0.00027 -0.00044 -0.00017 0.33827 D7 -1.92003 -0.00008 0.00000 -0.00008 -0.00007 -1.92011 D8 -1.68417 0.00005 0.00037 -0.00027 0.00010 -1.68407 D9 2.34055 0.00006 0.00010 0.00010 0.00019 2.34074 D10 0.92880 0.00001 0.00021 0.00040 0.00061 0.92941 D11 3.03994 0.00001 0.00019 0.00037 0.00056 3.04051 D12 -1.12946 0.00001 0.00023 0.00041 0.00064 -1.12882 D13 1.95312 -0.00021 -0.00006 0.00000 -0.00006 1.95306 D14 -2.21892 -0.00021 -0.00009 -0.00002 -0.00011 -2.21903 D15 -0.10514 -0.00021 -0.00005 0.00002 -0.00003 -0.10517 D16 -2.22587 0.00020 0.00023 0.00049 0.00072 -2.22514 D17 -0.11472 0.00020 0.00021 0.00046 0.00068 -0.11405 D18 1.99906 0.00020 0.00025 0.00050 0.00075 1.99981 D19 1.63577 0.00002 -0.00009 -0.00001 -0.00009 1.63568 D20 -0.09297 -0.00029 -0.00004 -0.00004 -0.00008 -0.09305 D21 -1.49156 -0.00019 -0.00011 -0.00010 -0.00022 -1.49178 D22 1.78877 0.00000 0.00008 -0.00026 -0.00017 1.78859 D23 -2.38508 0.00000 0.00009 -0.00024 -0.00016 -2.38523 D24 -0.25358 0.00000 0.00007 -0.00027 -0.00019 -0.25377 D25 -0.91924 0.00000 -0.00006 0.00001 -0.00006 -0.91929 D26 1.19010 0.00000 -0.00006 0.00002 -0.00004 1.19007 D27 -2.96158 0.00000 -0.00007 -0.00001 -0.00008 -2.96166 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001415 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-3.986519D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3688 -DE/DX = 0.0 ! ! R2 R(1,3) 3.9183 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4938 -DE/DX = 0.0 ! ! R4 R(1,13) 1.2022 -DE/DX = 0.0002 ! ! R5 R(2,15) 0.9689 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0042 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4787 -DE/DX = 0.0 ! ! R8 R(3,14) 0.9831 -DE/DX = 0.0211 ! ! R9 R(5,6) 1.0825 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0786 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0864 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0822 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0889 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0796 -DE/DX = 0.0 ! ! R15 R(13,14) 4.5551 -DE/DX = 0.0 ! ! A1 A(2,1,3) 76.2583 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.8611 -DE/DX = -0.0001 ! ! A3 A(2,1,13) 121.0121 -DE/DX = 0.0 ! ! A4 A(3,1,5) 59.4856 -DE/DX = -0.0004 ! ! A5 A(3,1,13) 131.1528 -DE/DX = 0.0005 ! ! A6 A(5,1,13) 128.1226 -DE/DX = 0.0002 ! ! A7 A(1,2,15) 111.2107 -DE/DX = 0.0 ! ! A8 A(1,3,4) 150.1027 -DE/DX = 0.0 ! ! A9 A(1,3,9) 84.4039 -DE/DX = 0.0 ! ! A10 A(4,3,9) 113.5417 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.3255 -DE/DX = 0.0 ! ! A12 A(1,5,7) 109.3888 -DE/DX = 0.0 ! ! A13 A(1,5,8) 109.1753 -DE/DX = 0.0 ! ! A14 A(6,5,7) 110.3684 -DE/DX = 0.0 ! ! A15 A(6,5,8) 107.9851 -DE/DX = 0.0 ! ! A16 A(7,5,8) 110.5675 -DE/DX = 0.0 ! ! A17 A(3,9,10) 108.6511 -DE/DX = 0.0 ! ! A18 A(3,9,11) 114.0898 -DE/DX = 0.0 ! ! A19 A(3,9,12) 108.5 -DE/DX = 0.0 ! ! A20 A(10,9,11) 108.2459 -DE/DX = 0.0 ! ! A21 A(10,9,12) 107.8601 -DE/DX = 0.0 ! ! A22 A(11,9,12) 109.3212 -DE/DX = 0.0 ! ! A23 A(1,13,14) 49.0914 -DE/DX = 0.0021 ! ! D1 D(3,1,2,15) 130.6772 -DE/DX = 0.0003 ! ! D2 D(5,1,2,15) 179.9409 -DE/DX = -0.0001 ! ! D3 D(13,1,2,15) 0.6284 -DE/DX = -0.0003 ! ! D4 D(2,1,3,4) 144.1181 -DE/DX = 0.0 ! ! D5 D(2,1,3,9) 14.717 -DE/DX = 0.0 ! ! D6 D(5,1,3,4) 19.3913 -DE/DX = -0.0001 ! ! D7 D(5,1,3,9) -110.0098 -DE/DX = -0.0001 ! ! D8 D(13,1,3,4) -96.4956 -DE/DX = 0.0001 ! ! D9 D(13,1,3,9) 134.1034 -DE/DX = 0.0001 ! ! D10 D(2,1,5,6) 53.2162 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) 174.176 -DE/DX = 0.0 ! ! D12 D(2,1,5,8) -64.7131 -DE/DX = 0.0 ! ! D13 D(3,1,5,6) 111.9053 -DE/DX = -0.0002 ! ! D14 D(3,1,5,7) -127.135 -DE/DX = -0.0002 ! ! D15 D(3,1,5,8) -6.0241 -DE/DX = -0.0002 ! ! D16 D(13,1,5,6) -127.5328 -DE/DX = 0.0002 ! ! D17 D(13,1,5,7) -6.5731 -DE/DX = 0.0002 ! ! D18 D(13,1,5,8) 114.5378 -DE/DX = 0.0002 ! ! D19 D(2,1,13,14) 93.723 -DE/DX = 0.0 ! ! D20 D(3,1,13,14) -5.3267 -DE/DX = -0.0003 ! ! D21 D(5,1,13,14) -85.4603 -DE/DX = -0.0002 ! ! D22 D(1,3,9,10) 102.4888 -DE/DX = 0.0 ! ! D23 D(1,3,9,11) -136.6547 -DE/DX = 0.0 ! ! D24 D(1,3,9,12) -14.529 -DE/DX = 0.0 ! ! D25 D(4,3,9,10) -52.6685 -DE/DX = 0.0 ! ! D26 D(4,3,9,11) 68.188 -DE/DX = 0.0 ! ! D27 D(4,3,9,12) -169.6863 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02218972 RMS(Int)= 0.00257109 Iteration 2 RMS(Cart)= 0.00023220 RMS(Int)= 0.00256212 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00256212 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00256212 Iteration 1 RMS(Cart)= 0.00026895 RMS(Int)= 0.00003095 Iteration 2 RMS(Cart)= 0.00000327 RMS(Int)= 0.00003114 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.688308 0.901845 -0.156733 2 8 0 -0.693626 1.573908 0.501019 3 7 0 1.491641 -1.302484 -0.774915 4 1 0 1.916949 -2.205492 -0.884737 5 6 0 -1.689851 -0.545222 0.213878 6 1 0 -1.729552 -0.638932 1.291635 7 1 0 -2.541899 -1.029347 -0.236643 8 1 0 -0.765764 -1.002394 -0.128740 9 6 0 2.082458 -0.500284 0.317814 10 1 0 2.077996 -1.092680 1.223507 11 1 0 3.104210 -0.175151 0.128113 12 1 0 1.457665 0.364200 0.484516 13 8 0 -2.414401 1.469356 -0.927225 14 1 0 1.459252 -0.851655 -1.533578 15 1 0 -0.688766 2.513245 0.263438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368831 0.000000 3 N 3.918327 3.831061 0.000000 4 H 4.814915 4.797842 1.004177 0.000000 5 C 1.493772 2.359158 3.416584 4.119764 0.000000 6 H 2.115057 2.568050 3.884201 4.526331 1.082552 7 H 2.112938 3.276766 4.078454 4.656680 1.078579 8 H 2.116128 2.653137 2.367166 3.035774 1.086430 9 C 4.050905 3.470227 1.478731 2.093146 3.774007 10 H 4.479758 3.913384 2.093208 2.389348 3.939001 11 H 4.920293 4.197836 2.164883 2.560809 4.809088 12 H 3.255366 2.468141 2.089295 2.947731 3.287423 13 O 1.201224 2.238723 4.792021 5.680397 2.426028 14 H 3.857148 3.828554 0.883101 1.569509 3.614464 15 H 1.942225 0.968928 4.515766 5.511310 3.218516 6 7 8 9 10 6 H 0.000000 7 H 1.774251 0.000000 8 H 1.754554 1.779614 0.000000 9 C 3.936873 4.687431 2.926413 0.000000 10 H 3.835095 4.845563 3.150190 1.082235 0.000000 11 H 4.993409 5.721997 3.965729 1.088887 1.759222 12 H 3.437451 4.296342 2.680914 1.079577 1.747403 13 O 3.136437 2.595510 3.076545 5.064716 5.601010 14 H 4.265624 4.209848 2.635714 1.984818 2.835922 15 H 3.475147 4.029162 3.538284 4.094385 4.645363 11 12 13 14 15 11 H 0.000000 12 H 1.768908 0.000000 13 O 5.854333 4.266999 0.000000 14 H 2.434084 2.356058 4.556308 0.000000 15 H 4.651070 3.045396 2.342051 4.377876 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502036 0.015861 -0.002916 2 8 0 -0.928851 -1.191078 -0.300332 3 7 0 2.327024 0.643490 0.542680 4 1 0 3.126399 1.248778 0.487921 5 6 0 -0.809723 1.126982 -0.722270 6 1 0 -0.775038 0.901792 -1.780573 7 1 0 -1.341410 2.049849 -0.552096 8 1 0 0.212356 1.203288 -0.361908 9 6 0 2.493185 -0.623218 -0.201958 10 1 0 2.790920 -0.391881 -1.216389 11 1 0 3.234546 -1.296291 0.225866 12 1 0 1.537722 -1.124081 -0.243354 13 8 0 -2.428116 0.090727 0.758471 14 1 0 2.067301 0.504120 1.375138 15 1 0 -1.374785 -1.914956 0.164389 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4630865 1.4014068 1.2775399 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 239.9958600490 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.40D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001658 -0.000333 -0.000255 Ang= -0.20 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320451. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.208735015 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000895550 -0.000856622 0.000643671 2 8 0.000000193 -0.000109579 0.000133891 3 7 0.011293716 -0.081556041 0.143462552 4 1 -0.001132980 0.000374416 0.000874194 5 6 0.000184054 -0.000008089 0.000270999 6 1 0.000024078 -0.000052488 -0.000003778 7 1 0.000024359 0.000033471 -0.000018466 8 1 -0.000129833 0.000016735 0.000047286 9 6 -0.000999861 -0.002963178 0.003537940 10 1 0.000342604 0.000779215 0.000292881 11 1 0.000103594 -0.000103828 -0.000352219 12 1 -0.000087956 0.000093077 0.000023805 13 8 -0.001109979 0.000998704 -0.001041155 14 1 -0.009420308 0.083357143 -0.147851266 15 1 0.000012768 -0.000002937 -0.000020335 ------------------------------------------------------------------- Cartesian Forces: Max 0.147851266 RMS 0.035367429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.168965105 RMS 0.021289801 Search for a local minimum. Step number 1 out of a maximum of 100 on scan point 16 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00031 0.00094 0.00185 0.00476 0.00602 Eigenvalues --- 0.01009 0.01388 0.02245 0.02577 0.03979 Eigenvalues --- 0.05893 0.06437 0.07454 0.08113 0.08257 Eigenvalues --- 0.12704 0.14965 0.16000 0.17394 0.17641 Eigenvalues --- 0.18419 0.19437 0.19603 0.21849 0.25353 Eigenvalues --- 0.33246 0.35260 0.35655 0.35993 0.36180 Eigenvalues --- 0.36578 0.37220 0.38379 0.43526 0.49598 Eigenvalues --- 0.55209 0.97070 1.695841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.01651021D-04 EMin= 3.14981164D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03979948 RMS(Int)= 0.00130097 Iteration 2 RMS(Cart)= 0.00131379 RMS(Int)= 0.00017673 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00017673 Iteration 1 RMS(Cart)= 0.00001743 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58672 0.00001 0.00000 -0.00003 -0.00003 2.58669 R2 7.40457 0.00065 0.00000 0.02314 0.02310 7.42767 R3 2.82282 0.00008 0.00000 0.00104 0.00104 2.82386 R4 2.26998 0.00412 0.00000 0.00225 0.00212 2.27210 R5 1.83101 0.00000 0.00000 0.00006 0.00006 1.83107 R6 1.89762 -0.00091 0.00000 -0.00453 -0.00453 1.89309 R7 2.79440 0.00114 0.00000 -0.00807 -0.00807 2.78633 R8 1.66882 0.16897 0.00000 0.00000 0.00000 1.66882 R9 2.04573 0.00000 0.00000 -0.00004 -0.00004 2.04569 R10 2.03822 -0.00003 0.00000 -0.00010 -0.00010 2.03812 R11 2.05306 -0.00013 0.00000 -0.00041 -0.00041 2.05264 R12 2.04513 -0.00018 0.00000 -0.00080 -0.00080 2.04433 R13 2.05770 0.00013 0.00000 0.00110 0.00110 2.05880 R14 2.04011 0.00013 0.00000 0.00051 0.00051 2.04061 R15 8.61017 -0.00090 0.00000 -0.07210 -0.07207 8.53811 A1 1.33079 -0.00582 0.00000 0.00391 0.00397 1.33475 A2 1.93602 -0.00181 0.00000 -0.00173 -0.00170 1.93432 A3 2.11239 -0.00006 0.00000 -0.00073 -0.00072 2.11167 A4 1.04142 0.00226 0.00000 0.00762 0.00788 1.04930 A5 2.28517 0.00488 0.00000 -0.01204 -0.01239 2.27278 A6 2.23469 0.00190 0.00000 0.00248 0.00243 2.23712 A7 1.94100 -0.00001 0.00000 0.00002 0.00002 1.94102 A8 2.61969 -0.00062 0.00000 -0.02155 -0.02147 2.59822 A9 1.47312 0.00030 0.00000 -0.00466 -0.00484 1.46828 A10 1.98170 -0.00099 0.00000 0.00957 0.00931 1.99101 A11 1.90805 0.00008 0.00000 -0.00017 -0.00017 1.90789 A12 1.90922 -0.00007 0.00000 0.00028 0.00028 1.90951 A13 1.90554 0.00005 0.00000 0.00045 0.00045 1.90599 A14 1.92626 0.00000 0.00000 0.00000 0.00000 1.92626 A15 1.88466 -0.00005 0.00000 -0.00082 -0.00082 1.88384 A16 1.92978 -0.00001 0.00000 0.00024 0.00024 1.93002 A17 1.89634 0.00146 0.00000 0.00323 0.00323 1.89956 A18 1.99123 -0.00080 0.00000 -0.00115 -0.00115 1.99008 A19 1.89366 -0.00011 0.00000 0.00352 0.00352 1.89718 A20 1.88926 -0.00028 0.00000 -0.00143 -0.00143 1.88783 A21 1.88253 -0.00041 0.00000 -0.00259 -0.00259 1.87994 A22 1.90801 0.00016 0.00000 -0.00171 -0.00171 1.90630 A23 0.83766 0.01972 0.00000 0.01574 0.01452 0.85218 D1 2.27844 0.00083 0.00000 -0.01351 -0.01372 2.26472 D2 3.14140 0.00068 0.00000 -0.00007 -0.00002 3.14139 D3 0.01328 -0.00155 0.00000 -0.00142 -0.00126 0.01202 D4 2.51539 0.00183 0.00000 -0.07072 -0.07067 2.44471 D5 0.25701 0.00436 0.00000 -0.05544 -0.05552 0.20149 D6 0.33906 0.00074 0.00000 -0.05958 -0.05950 0.27956 D7 -1.91931 0.00327 0.00000 -0.04430 -0.04435 -1.96366 D8 -1.68464 -0.00223 0.00000 -0.07085 -0.07079 -1.75543 D9 2.34017 0.00030 0.00000 -0.05557 -0.05564 2.28453 D10 0.92932 0.00077 0.00000 0.00391 0.00391 0.93323 D11 3.04042 0.00078 0.00000 0.00398 0.00398 3.04440 D12 -1.12890 0.00076 0.00000 0.00473 0.00473 -1.12417 D13 1.95493 -0.00396 0.00000 0.01711 0.01723 1.97215 D14 -2.21716 -0.00395 0.00000 0.01719 0.01730 -2.19986 D15 -0.10330 -0.00398 0.00000 0.01793 0.01805 -0.08525 D16 -2.22693 0.00318 0.00000 0.00534 0.00523 -2.22170 D17 -0.11583 0.00319 0.00000 0.00542 0.00530 -0.11053 D18 1.99803 0.00317 0.00000 0.00617 0.00605 2.00408 D19 1.63560 0.00866 0.00000 0.02917 0.02915 1.66475 D20 -0.09030 0.01392 0.00000 0.03291 0.03302 -0.05729 D21 -1.49001 0.00604 0.00000 0.02760 0.02771 -1.46230 D22 1.78859 -0.00060 0.00000 0.01849 0.01842 1.80701 D23 -2.38523 -0.00043 0.00000 0.01824 0.01816 -2.36707 D24 -0.25377 -0.00085 0.00000 0.01787 0.01779 -0.23599 D25 -0.91929 0.00066 0.00000 0.04359 0.04367 -0.87562 D26 1.19007 0.00083 0.00000 0.04334 0.04342 1.23348 D27 -2.96166 0.00041 0.00000 0.04296 0.04304 -2.91862 Item Value Threshold Converged? Maximum Force 0.016394 0.000450 NO RMS Force 0.002966 0.000300 NO Maximum Displacement 0.111685 0.001800 NO RMS Displacement 0.039902 0.001200 NO Predicted change in Energy=-3.394951D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.681898 0.903973 -0.154704 2 8 0 -0.700712 1.559185 0.539292 3 7 0 1.507950 -1.311343 -0.760092 4 1 0 1.916059 -2.222456 -0.843041 5 6 0 -1.705138 -0.547362 0.200382 6 1 0 -1.780324 -0.651827 1.275233 7 1 0 -2.545220 -1.021019 -0.282455 8 1 0 -0.773528 -1.007597 -0.116073 9 6 0 2.100441 -0.481551 0.305005 10 1 0 2.125509 -1.055443 1.221705 11 1 0 3.112531 -0.140306 0.090144 12 1 0 1.464151 0.374996 0.470931 13 8 0 -2.381384 1.488546 -0.938685 14 1 0 1.400150 -0.910021 -1.539314 15 1 0 -0.680584 2.501139 0.313019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368816 0.000000 3 N 3.930554 3.847924 0.000000 4 H 4.815980 4.801994 1.001779 0.000000 5 C 1.494322 2.358234 3.439493 4.124044 0.000000 6 H 2.115401 2.568218 3.923042 4.540618 1.082530 7 H 2.113584 3.276419 4.091529 4.654107 1.078527 8 H 2.116774 2.650127 2.390013 3.039447 1.086212 9 C 4.054269 3.473608 1.474460 2.093504 3.807585 10 H 4.497795 3.910178 2.091502 2.380958 3.996886 11 H 4.912944 4.198908 2.160765 2.576379 4.836091 12 H 3.250978 2.468524 2.088318 2.945759 3.311847 13 O 1.202344 2.239210 4.795643 5.678794 2.428931 14 H 3.834936 3.851129 0.883101 1.572719 3.577831 15 H 1.942249 0.968959 4.525071 5.512838 3.218036 6 7 8 9 10 6 H 0.000000 7 H 1.774192 0.000000 8 H 1.753837 1.779538 0.000000 9 C 4.003833 4.713629 2.951902 0.000000 10 H 3.926997 4.907075 3.193172 1.081812 0.000000 11 H 5.060250 5.737999 3.987000 1.089468 1.758442 12 H 3.496839 4.311786 2.695059 1.079847 1.745626 13 O 3.137499 2.599115 3.081010 5.051218 5.608141 14 H 4.254851 4.142217 2.600002 2.018788 2.858411 15 H 3.475123 4.029522 3.536098 4.078064 4.620514 11 12 13 14 15 11 H 0.000000 12 H 1.768528 0.000000 13 O 5.821920 4.244426 0.000000 14 H 2.485928 2.386723 4.518172 0.000000 15 H 4.627594 3.024121 2.341970 4.404157 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502477 0.014741 0.000167 2 8 0 -0.932095 -1.185837 -0.326839 3 7 0 2.341145 0.651033 0.520700 4 1 0 3.129360 1.262359 0.428185 5 6 0 -0.829254 1.136893 -0.721323 6 1 0 -0.822122 0.926652 -1.783217 7 1 0 -1.356386 2.056982 -0.524379 8 1 0 0.201929 1.208629 -0.387598 9 6 0 2.494870 -0.638528 -0.177463 10 1 0 2.808605 -0.449413 -1.195365 11 1 0 3.220525 -1.308295 0.282729 12 1 0 1.533254 -1.128326 -0.215687 13 8 0 -2.412485 0.074810 0.783690 14 1 0 2.039131 0.601435 1.349069 15 1 0 -1.364496 -1.917671 0.138274 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4055703 1.3991734 1.2742137 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 239.7753280892 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.40D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000811 -0.001355 -0.000603 Ang= 0.19 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320423. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.209010268 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000187002 0.000465533 -0.000104695 2 8 -0.000153135 -0.000123379 -0.000055706 3 7 0.020836320 -0.077576282 0.147455763 4 1 -0.000280200 -0.000233882 0.000496471 5 6 0.000061341 0.000152808 -0.000012810 6 1 -0.000006504 0.000021300 -0.000015550 7 1 0.000017532 -0.000033867 -0.000023848 8 1 -0.000100218 0.000038247 0.000056296 9 6 -0.000357434 0.000207942 -0.000749182 10 1 0.000015166 -0.000097429 0.000009596 11 1 -0.000071201 0.000033827 -0.000006642 12 1 0.000014995 0.000098072 0.000076673 13 8 0.000030931 -0.000495957 0.000223408 14 1 -0.020191050 0.077544263 -0.147361932 15 1 -0.000003545 -0.000001196 0.000012157 ------------------------------------------------------------------- Cartesian Forces: Max 0.147455763 RMS 0.035381588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.165426634 RMS 0.020657813 Search for a local minimum. Step number 2 out of a maximum of 100 on scan point 16 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.75D-04 DEPred=-3.39D-04 R= 8.11D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 2.4573D+00 5.9370D-01 Trust test= 8.11D-01 RLast= 1.98D-01 DXMaxT set to 1.46D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00033 0.00102 0.00192 0.00474 0.00593 Eigenvalues --- 0.01007 0.01389 0.02267 0.02576 0.03978 Eigenvalues --- 0.05880 0.06369 0.07239 0.07494 0.08231 Eigenvalues --- 0.12628 0.14972 0.15990 0.17395 0.17654 Eigenvalues --- 0.18374 0.19441 0.19606 0.21848 0.25411 Eigenvalues --- 0.33250 0.35248 0.35681 0.35996 0.36184 Eigenvalues --- 0.36577 0.37218 0.38376 0.43472 0.49602 Eigenvalues --- 0.55215 0.97046 1.973251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.32226792D-05 EMin= 3.29758733D-04 Quartic linear search produced a step of -0.13336. Iteration 1 RMS(Cart)= 0.03614815 RMS(Int)= 0.00057685 Iteration 2 RMS(Cart)= 0.00079230 RMS(Int)= 0.00013027 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00013027 Iteration 1 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58669 -0.00019 0.00000 -0.00076 -0.00075 2.58594 R2 7.42767 0.00112 -0.00308 0.01351 0.01042 7.43809 R3 2.82386 -0.00017 -0.00014 -0.00044 -0.00058 2.82328 R4 2.27210 0.00165 -0.00028 0.00006 -0.00024 2.27186 R5 1.83107 0.00000 -0.00001 -0.00001 -0.00002 1.83105 R6 1.89309 0.00006 0.00060 -0.00143 -0.00083 1.89226 R7 2.78633 -0.00051 0.00108 -0.00244 -0.00136 2.78496 R8 1.66882 0.16543 0.00000 0.00000 0.00000 1.66882 R9 2.04569 -0.00002 0.00001 0.00002 0.00002 2.04571 R10 2.03812 0.00001 0.00001 0.00004 0.00006 2.03818 R11 2.05264 -0.00012 0.00005 -0.00034 -0.00028 2.05236 R12 2.04433 0.00006 0.00011 0.00015 0.00026 2.04459 R13 2.05880 -0.00005 -0.00015 0.00024 0.00010 2.05889 R14 2.04061 0.00008 -0.00007 0.00046 0.00039 2.04101 R15 8.53811 -0.00107 0.00961 0.07664 0.08625 8.62436 A1 1.33475 0.00105 -0.00053 -0.00451 -0.00502 1.32973 A2 1.93432 -0.00100 0.00023 -0.00039 -0.00019 1.93413 A3 2.11167 -0.00030 0.00010 0.00131 0.00140 2.11306 A4 1.04930 -0.00453 -0.00105 -0.00692 -0.00789 1.04141 A5 2.27278 0.00432 0.00165 0.01283 0.01440 2.28718 A6 2.23712 0.00132 -0.00032 -0.00090 -0.00119 2.23593 A7 1.94102 0.00001 0.00000 0.00095 0.00095 1.94197 A8 2.59822 -0.00018 0.00286 -0.03212 -0.02925 2.56897 A9 1.46828 -0.00039 0.00065 -0.00550 -0.00540 1.46288 A10 1.99101 0.00053 -0.00124 0.00359 0.00163 1.99264 A11 1.90789 -0.00004 0.00002 0.00015 0.00017 1.90806 A12 1.90951 0.00004 -0.00004 0.00025 0.00021 1.90972 A13 1.90599 0.00002 -0.00006 0.00009 0.00003 1.90602 A14 1.92626 0.00001 0.00000 -0.00014 -0.00014 1.92612 A15 1.88384 0.00000 0.00011 0.00019 0.00030 1.88413 A16 1.93002 -0.00003 -0.00003 -0.00053 -0.00056 1.92946 A17 1.89956 -0.00011 -0.00043 0.00155 0.00112 1.90068 A18 1.99008 -0.00001 0.00015 -0.00080 -0.00065 1.98943 A19 1.89718 0.00015 -0.00047 0.00125 0.00078 1.89796 A20 1.88783 0.00003 0.00019 -0.00076 -0.00057 1.88727 A21 1.87994 0.00000 0.00035 -0.00002 0.00033 1.88026 A22 1.90630 -0.00008 0.00023 -0.00119 -0.00096 1.90534 A23 0.85218 0.01537 -0.00194 -0.01162 -0.01379 0.83839 D1 2.26472 0.00331 0.00183 0.01011 0.01189 2.27661 D2 3.14139 -0.00096 0.00000 -0.00137 -0.00135 3.14004 D3 0.01202 -0.00233 0.00017 -0.00266 -0.00246 0.00957 D4 2.44471 -0.00035 0.00942 0.01179 0.02137 2.46609 D5 0.20149 -0.00054 0.00740 0.05296 0.06022 0.26171 D6 0.27956 -0.00119 0.00793 0.00376 0.01182 0.29139 D7 -1.96366 -0.00138 0.00591 0.04492 0.05067 -1.91299 D8 -1.75543 0.00099 0.00944 0.01232 0.02191 -1.73352 D9 2.28453 0.00080 0.00742 0.05348 0.06076 2.34530 D10 0.93323 -0.00010 -0.00052 0.00012 -0.00040 0.93282 D11 3.04440 -0.00009 -0.00053 0.00019 -0.00034 3.04407 D12 -1.12417 -0.00008 -0.00063 -0.00025 -0.00088 -1.12505 D13 1.97215 -0.00128 -0.00230 -0.01121 -0.01349 1.95867 D14 -2.19986 -0.00127 -0.00231 -0.01113 -0.01342 -2.21328 D15 -0.08525 -0.00126 -0.00241 -0.01157 -0.01396 -0.09921 D16 -2.22170 0.00139 -0.00070 0.00154 0.00083 -2.22088 D17 -0.11053 0.00140 -0.00071 0.00162 0.00089 -0.10964 D18 2.00408 0.00140 -0.00081 0.00118 0.00035 2.00443 D19 1.66475 -0.00178 -0.00389 -0.01079 -0.01467 1.65008 D20 -0.05729 -0.00625 -0.00440 -0.01470 -0.01909 -0.07638 D21 -1.46230 -0.00340 -0.00370 -0.01233 -0.01599 -1.47830 D22 1.80701 -0.00004 -0.00246 -0.02205 -0.02463 1.78238 D23 -2.36707 -0.00008 -0.00242 -0.02243 -0.02498 -2.39204 D24 -0.23599 -0.00007 -0.00237 -0.02359 -0.02608 -0.26206 D25 -0.87562 0.00015 -0.00582 0.02121 0.01551 -0.86011 D26 1.23348 0.00011 -0.00579 0.02083 0.01516 1.24865 D27 -2.91862 0.00012 -0.00574 0.01968 0.01406 -2.90456 Item Value Threshold Converged? Maximum Force 0.004571 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.101707 0.001800 NO RMS Displacement 0.036431 0.001200 NO Predicted change in Energy=-3.281040D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.688692 0.903891 -0.154523 2 8 0 -0.696152 1.574981 0.506590 3 7 0 1.513641 -1.296576 -0.783538 4 1 0 1.899821 -2.216919 -0.864262 5 6 0 -1.684882 -0.544676 0.211159 6 1 0 -1.727900 -0.642292 1.288433 7 1 0 -2.532880 -1.031619 -0.243890 8 1 0 -0.757831 -0.996652 -0.129177 9 6 0 2.083666 -0.497275 0.315597 10 1 0 2.071688 -1.088468 1.221665 11 1 0 3.107105 -0.167891 0.139152 12 1 0 1.456146 0.366610 0.478189 13 8 0 -2.418270 1.473550 -0.921679 14 1 0 1.444383 -0.873096 -1.555376 15 1 0 -0.691839 2.515345 0.273006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368418 0.000000 3 N 3.936070 3.846226 0.000000 4 H 4.808389 4.795499 1.001340 0.000000 5 C 1.494016 2.357502 3.432975 4.099148 0.000000 6 H 2.115264 2.567505 3.902401 4.502655 1.082543 7 H 2.113490 3.275845 4.090935 4.630187 1.078557 8 H 2.116414 2.649774 2.382797 3.015379 1.086064 9 C 4.051539 3.472479 1.473740 2.093571 3.770293 10 H 4.472566 3.907203 2.091785 2.377821 3.927932 11 H 4.922868 4.199687 2.159725 2.581257 4.807316 12 H 3.252537 2.468472 2.088408 2.945105 3.281432 13 O 1.202216 2.239627 4.811715 5.680560 2.427842 14 H 3.864742 3.850542 0.883101 1.578266 3.608435 15 H 1.942494 0.968950 4.528926 5.514019 3.217715 6 7 8 9 10 6 H 0.000000 7 H 1.774143 0.000000 8 H 1.753917 1.779096 0.000000 9 C 3.936430 4.680924 2.919128 0.000000 10 H 3.826277 4.832508 3.136779 1.081948 0.000000 11 H 4.992311 5.718582 3.961890 1.089519 1.758233 12 H 3.436935 4.288213 2.670032 1.080053 1.746110 13 O 3.136557 2.597769 3.080100 5.067784 5.596211 14 H 4.266603 4.190913 2.626605 2.012577 2.855145 15 H 3.474937 4.029587 3.535567 4.096477 4.639451 11 12 13 14 15 11 H 0.000000 12 H 1.768136 0.000000 13 O 5.860841 4.265682 0.000000 14 H 2.476567 2.381679 4.563815 0.000000 15 H 4.652918 3.045160 2.343752 4.403176 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504391 0.017316 -0.002262 2 8 0 -0.933872 -1.190976 -0.297399 3 7 0 2.343788 0.635996 0.546741 4 1 0 3.117774 1.263624 0.448200 5 6 0 -0.807572 1.124074 -0.724492 6 1 0 -0.776251 0.897438 -1.782581 7 1 0 -1.333568 2.050209 -0.554535 8 1 0 0.215482 1.195537 -0.367014 9 6 0 2.490895 -0.625503 -0.200847 10 1 0 2.779523 -0.398208 -1.218513 11 1 0 3.232484 -1.304809 0.218249 12 1 0 1.532850 -1.123064 -0.233986 13 8 0 -2.432892 0.096023 0.757353 14 1 0 2.065872 0.545227 1.380042 15 1 0 -1.380167 -1.913628 0.168925 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4665896 1.3959930 1.2734246 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 239.8856161696 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.40D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000889 0.001141 0.001372 Ang= 0.23 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320451. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.209046030 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139418 0.000020138 -0.000035021 2 8 0.000029561 0.000100752 -0.000022839 3 7 0.013097372 -0.080077330 0.146874181 4 1 -0.000062896 -0.000016837 -0.000448234 5 6 -0.000044223 -0.000061149 0.000020370 6 1 -0.000008381 0.000026444 0.000002861 7 1 -0.000005999 0.000029968 -0.000009229 8 1 0.000005726 0.000011358 -0.000052517 9 6 0.000073821 0.000226773 0.000183039 10 1 -0.000010461 -0.000030259 0.000011050 11 1 -0.000020693 -0.000022123 0.000033406 12 1 0.000050399 0.000002180 0.000041455 13 8 0.000111879 -0.000090898 0.000090485 14 1 -0.013056433 0.079902997 -0.146687457 15 1 -0.000020255 -0.000022014 -0.000001552 ------------------------------------------------------------------- Cartesian Forces: Max 0.146874181 RMS 0.035348579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.165683685 RMS 0.020674723 Search for a local minimum. Step number 3 out of a maximum of 100 on scan point 16 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.58D-05 DEPred=-3.28D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 2.4573D+00 4.6494D-01 Trust test= 1.09D+00 RLast= 1.55D-01 DXMaxT set to 1.46D+00 ITU= 1 1 0 Eigenvalues --- 0.00034 0.00107 0.00152 0.00467 0.00535 Eigenvalues --- 0.00995 0.01372 0.02274 0.02607 0.03981 Eigenvalues --- 0.05886 0.06471 0.07434 0.08186 0.08302 Eigenvalues --- 0.12762 0.14961 0.15966 0.17420 0.17701 Eigenvalues --- 0.18543 0.19444 0.19606 0.21921 0.25423 Eigenvalues --- 0.33224 0.35283 0.35670 0.35992 0.36198 Eigenvalues --- 0.36591 0.37217 0.38384 0.43561 0.49625 Eigenvalues --- 0.55212 0.97197 2.216681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.81563252D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.90410 0.09590 Iteration 1 RMS(Cart)= 0.00692222 RMS(Int)= 0.00002744 Iteration 2 RMS(Cart)= 0.00002541 RMS(Int)= 0.00001293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001293 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58594 0.00003 0.00007 -0.00003 0.00004 2.58598 R2 7.43809 0.00007 -0.00100 0.00899 0.00799 7.44608 R3 2.82328 -0.00002 0.00006 -0.00021 -0.00015 2.82313 R4 2.27186 0.00128 0.00002 -0.00018 -0.00015 2.27171 R5 1.83105 -0.00002 0.00000 -0.00005 -0.00005 1.83100 R6 1.89226 0.00003 0.00008 0.00009 0.00017 1.89243 R7 2.78496 0.00033 0.00013 0.00022 0.00035 2.78532 R8 1.66882 0.16568 0.00000 0.00000 0.00000 1.66882 R9 2.04571 0.00000 0.00000 0.00006 0.00006 2.04577 R10 2.03818 0.00000 -0.00001 0.00001 0.00001 2.03819 R11 2.05236 0.00002 0.00003 -0.00008 -0.00005 2.05231 R12 2.04459 0.00003 -0.00002 0.00006 0.00003 2.04462 R13 2.05889 -0.00003 -0.00001 -0.00011 -0.00012 2.05878 R14 2.04101 -0.00002 -0.00004 0.00007 0.00003 2.04104 R15 8.62436 -0.00002 -0.00827 0.03777 0.02950 8.65386 A1 1.32973 -0.00062 0.00048 -0.00458 -0.00409 1.32564 A2 1.93413 -0.00094 0.00002 0.00022 0.00023 1.93436 A3 2.11306 -0.00034 -0.00013 -0.00003 -0.00016 2.11290 A4 1.04141 -0.00238 0.00076 -0.00252 -0.00177 1.03964 A5 2.28718 0.00393 -0.00138 0.00788 0.00650 2.29368 A6 2.23593 0.00129 0.00011 -0.00018 -0.00007 2.23586 A7 1.94197 -0.00004 -0.00009 -0.00010 -0.00019 1.94178 A8 2.56897 -0.00001 0.00281 -0.00892 -0.00612 2.56285 A9 1.46288 0.00003 0.00052 0.00110 0.00167 1.46455 A10 1.99264 0.00001 -0.00016 0.00177 0.00168 1.99433 A11 1.90806 -0.00002 -0.00002 -0.00019 -0.00021 1.90785 A12 1.90972 -0.00004 -0.00002 -0.00014 -0.00016 1.90956 A13 1.90602 -0.00003 0.00000 -0.00006 -0.00007 1.90595 A14 1.92612 0.00003 0.00001 -0.00004 -0.00003 1.92610 A15 1.88413 0.00004 -0.00003 0.00009 0.00006 1.88419 A16 1.92946 0.00002 0.00005 0.00035 0.00040 1.92986 A17 1.90068 -0.00006 -0.00011 -0.00033 -0.00044 1.90025 A18 1.98943 0.00002 0.00006 0.00007 0.00014 1.98957 A19 1.89796 0.00010 -0.00007 0.00015 0.00008 1.89804 A20 1.88727 -0.00001 0.00005 -0.00004 0.00001 1.88728 A21 1.88026 -0.00002 -0.00003 0.00018 0.00015 1.88041 A22 1.90534 -0.00003 0.00009 -0.00003 0.00006 1.90540 A23 0.83839 0.01664 0.00132 -0.00690 -0.00556 0.83283 D1 2.27661 0.00235 -0.00114 0.00676 0.00563 2.28224 D2 3.14004 -0.00047 0.00013 0.00021 0.00034 3.14038 D3 0.00957 -0.00187 0.00024 0.00011 0.00034 0.00991 D4 2.46609 0.00053 -0.00205 0.01390 0.01184 2.47793 D5 0.26171 0.00045 -0.00578 0.01712 0.01137 0.27308 D6 0.29139 -0.00043 -0.00113 0.00781 0.00666 0.29804 D7 -1.91299 -0.00050 -0.00486 0.01103 0.00618 -1.90681 D8 -1.73352 0.00035 -0.00210 0.01155 0.00943 -1.72408 D9 2.34530 0.00027 -0.00583 0.01477 0.00896 2.35425 D10 0.93282 0.00014 0.00004 0.00295 0.00299 0.93581 D11 3.04407 0.00014 0.00003 0.00269 0.00272 3.04679 D12 -1.12505 0.00012 0.00008 0.00299 0.00307 -1.12198 D13 1.95867 -0.00179 0.00129 -0.00571 -0.00442 1.95425 D14 -2.21328 -0.00179 0.00129 -0.00597 -0.00468 -2.21796 D15 -0.09921 -0.00181 0.00134 -0.00567 -0.00433 -0.10354 D16 -2.22088 0.00165 -0.00008 0.00306 0.00298 -2.21790 D17 -0.10964 0.00164 -0.00009 0.00280 0.00272 -0.10692 D18 2.00443 0.00163 -0.00003 0.00310 0.00307 2.00750 D19 1.65008 0.00084 0.00141 -0.00556 -0.00415 1.64593 D20 -0.07638 -0.00081 0.00183 -0.00444 -0.00261 -0.07898 D21 -1.47830 -0.00080 0.00153 -0.00568 -0.00415 -1.48244 D22 1.78238 0.00001 0.00236 -0.00855 -0.00618 1.77620 D23 -2.39204 -0.00003 0.00240 -0.00880 -0.00639 -2.39844 D24 -0.26206 0.00001 0.00250 -0.00867 -0.00616 -0.26822 D25 -0.86011 0.00000 -0.00149 0.00071 -0.00078 -0.86090 D26 1.24865 -0.00004 -0.00145 0.00047 -0.00099 1.24765 D27 -2.90456 0.00000 -0.00135 0.00060 -0.00076 -2.90532 Item Value Threshold Converged? Maximum Force 0.001267 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.022019 0.001800 NO RMS Displacement 0.006923 0.001200 NO Predicted change in Energy=-2.405523D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.692938 0.904351 -0.153933 2 8 0 -0.695757 1.577208 0.498391 3 7 0 1.515770 -1.293647 -0.785551 4 1 0 1.897186 -2.215864 -0.868616 5 6 0 -1.683892 -0.544095 0.211808 6 1 0 -1.720512 -0.641489 1.289369 7 1 0 -2.533634 -1.032710 -0.238178 8 1 0 -0.757800 -0.993997 -0.133757 9 6 0 2.084832 -0.499933 0.318372 10 1 0 2.065478 -1.093712 1.222640 11 1 0 3.110744 -0.175435 0.147713 12 1 0 1.460984 0.366744 0.480356 13 8 0 -2.429921 1.472776 -0.914774 14 1 0 1.452787 -0.868811 -1.557183 15 1 0 -0.695321 2.517527 0.264688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368442 0.000000 3 N 3.940298 3.844628 0.000000 4 H 4.809938 4.793689 1.001430 0.000000 5 C 1.493936 2.357640 3.434296 4.097102 0.000000 6 H 2.115066 2.568731 3.899247 4.497032 1.082573 7 H 2.113309 3.275973 4.094555 4.629198 1.078562 8 H 2.116274 2.648500 2.384061 3.013624 1.086035 9 C 4.057910 3.475428 1.473927 2.094892 3.770489 10 H 4.473579 3.909319 2.091647 2.379264 3.921943 11 H 4.932777 4.205257 2.159936 2.582440 4.809215 12 H 3.261682 2.473274 2.088641 2.946160 3.285116 13 O 1.202135 2.239479 4.820609 5.686128 2.427656 14 H 3.874119 3.850277 0.883101 1.576758 3.615733 15 H 1.942375 0.968926 4.529566 5.514568 3.217700 6 7 8 9 10 6 H 0.000000 7 H 1.774154 0.000000 8 H 1.753956 1.779323 0.000000 9 C 3.929824 4.682289 2.920459 0.000000 10 H 3.813486 4.825924 3.133793 1.081965 0.000000 11 H 4.986142 5.722136 3.964203 1.089458 1.758204 12 H 3.434086 4.293220 2.674276 1.080071 1.746233 13 O 3.135542 2.597306 3.080738 5.078900 5.600359 14 H 4.268999 4.202165 2.632206 2.013271 2.855413 15 H 3.475682 4.029448 3.534609 4.103315 4.645506 11 12 13 14 15 11 H 0.000000 12 H 1.768139 0.000000 13 O 5.877453 4.278883 0.000000 14 H 2.477148 2.382903 4.579426 0.000000 15 H 4.663888 3.053200 2.343390 4.404641 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506816 0.017207 -0.002905 2 8 0 -0.932424 -1.190801 -0.291738 3 7 0 2.345427 0.633090 0.551047 4 1 0 3.115579 1.265938 0.454966 5 6 0 -0.806388 1.123896 -0.721574 6 1 0 -0.769588 0.896923 -1.779446 7 1 0 -1.333652 2.049864 -0.554626 8 1 0 0.214752 1.195420 -0.358764 9 6 0 2.495179 -0.622655 -0.206013 10 1 0 2.778115 -0.386492 -1.223275 11 1 0 3.241957 -1.301247 0.204785 12 1 0 1.539388 -1.124622 -0.238364 13 8 0 -2.441019 0.095693 0.749581 14 1 0 2.072643 0.535950 1.385325 15 1 0 -1.381497 -1.913189 0.172272 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4853504 1.3924901 1.2703436 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 239.8191792049 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.40D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000698 0.000282 -0.000141 Ang= -0.09 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320451. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.209048898 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001510 0.000045231 0.000001760 2 8 0.000022051 0.000019076 0.000014570 3 7 0.011916437 -0.080502400 0.146466259 4 1 0.000026734 -0.000004043 -0.000046208 5 6 -0.000042705 -0.000041776 0.000017569 6 1 0.000001682 -0.000003025 -0.000002077 7 1 0.000006892 0.000016336 0.000002730 8 1 0.000025497 -0.000003434 -0.000018194 9 6 0.000041340 0.000009499 0.000072881 10 1 -0.000004616 0.000002531 0.000016202 11 1 0.000002476 -0.000012123 0.000011523 12 1 -0.000003391 -0.000018970 -0.000004753 13 8 -0.000014284 -0.000019752 -0.000009903 14 1 -0.011975448 0.080519719 -0.146513527 15 1 -0.000004174 -0.000006872 -0.000008833 ------------------------------------------------------------------- Cartesian Forces: Max 0.146513527 RMS 0.035329582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.165665228 RMS 0.020670548 Search for a local minimum. Step number 4 out of a maximum of 100 on scan point 16 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.87D-06 DEPred=-2.41D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.35D-02 DXNew= 2.4573D+00 1.3064D-01 Trust test= 1.19D+00 RLast= 4.35D-02 DXMaxT set to 1.46D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00032 0.00102 0.00136 0.00467 0.00529 Eigenvalues --- 0.00989 0.01371 0.02271 0.02782 0.03988 Eigenvalues --- 0.05887 0.06471 0.07435 0.08192 0.08441 Eigenvalues --- 0.12621 0.14977 0.16017 0.17401 0.17682 Eigenvalues --- 0.18474 0.19448 0.19742 0.22236 0.25527 Eigenvalues --- 0.33246 0.35225 0.35666 0.35991 0.36191 Eigenvalues --- 0.36582 0.37226 0.38443 0.43562 0.49563 Eigenvalues --- 0.55212 0.97490 1.978931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.78463019D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.19767 -0.19953 0.00186 Iteration 1 RMS(Cart)= 0.00331371 RMS(Int)= 0.00000577 Iteration 2 RMS(Cart)= 0.00000598 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000254 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58598 0.00002 0.00001 -0.00002 -0.00001 2.58597 R2 7.44608 0.00031 0.00156 0.00226 0.00382 7.44991 R3 2.82313 0.00003 -0.00003 0.00009 0.00006 2.82319 R4 2.27171 0.00161 -0.00003 0.00002 -0.00001 2.27170 R5 1.83100 0.00000 -0.00001 0.00000 -0.00001 1.83100 R6 1.89243 0.00002 0.00004 0.00003 0.00007 1.89250 R7 2.78532 0.00008 0.00007 0.00006 0.00013 2.78545 R8 1.66882 0.16567 0.00000 0.00000 0.00000 1.66882 R9 2.04577 0.00000 0.00001 0.00000 0.00001 2.04578 R10 2.03819 -0.00001 0.00000 -0.00003 -0.00003 2.03816 R11 2.05231 0.00003 -0.00001 0.00007 0.00006 2.05237 R12 2.04462 0.00001 0.00001 0.00002 0.00003 2.04465 R13 2.05878 0.00000 -0.00002 0.00000 -0.00002 2.05876 R14 2.04104 -0.00001 0.00001 -0.00003 -0.00002 2.04102 R15 8.65386 -0.00031 0.00567 0.00770 0.01338 8.66724 A1 1.32564 -0.00037 -0.00080 -0.00056 -0.00136 1.32428 A2 1.93436 -0.00101 0.00005 0.00011 0.00016 1.93452 A3 2.11290 -0.00030 -0.00003 0.00000 -0.00003 2.11287 A4 1.03964 -0.00276 -0.00033 -0.00072 -0.00105 1.03859 A5 2.29368 0.00400 0.00126 0.00140 0.00265 2.29633 A6 2.23586 0.00133 -0.00001 -0.00011 -0.00012 2.23573 A7 1.94178 -0.00002 -0.00004 -0.00002 -0.00006 1.94172 A8 2.56285 0.00001 -0.00116 -0.00069 -0.00185 2.56101 A9 1.46455 0.00002 0.00034 -0.00088 -0.00054 1.46401 A10 1.99433 -0.00004 0.00033 -0.00034 -0.00001 1.99431 A11 1.90785 0.00001 -0.00004 0.00007 0.00003 1.90787 A12 1.90956 -0.00002 -0.00003 -0.00005 -0.00008 1.90948 A13 1.90595 -0.00001 -0.00001 -0.00003 -0.00004 1.90591 A14 1.92610 0.00000 -0.00001 -0.00002 -0.00002 1.92607 A15 1.88419 0.00001 0.00001 -0.00004 -0.00003 1.88416 A16 1.92986 0.00001 0.00008 0.00007 0.00015 1.93001 A17 1.90025 0.00001 -0.00009 -0.00004 -0.00013 1.90012 A18 1.98957 0.00001 0.00003 0.00005 0.00008 1.98965 A19 1.89804 -0.00002 0.00001 -0.00007 -0.00005 1.89798 A20 1.88728 -0.00001 0.00000 -0.00002 -0.00001 1.88726 A21 1.88041 -0.00001 0.00003 -0.00006 -0.00003 1.88038 A22 1.90540 0.00001 0.00001 0.00012 0.00013 1.90554 A23 0.83283 0.01629 -0.00107 -0.00120 -0.00229 0.83054 D1 2.28224 0.00251 0.00109 0.00106 0.00215 2.28439 D2 3.14038 -0.00056 0.00007 -0.00033 -0.00026 3.14012 D3 0.00991 -0.00195 0.00007 -0.00027 -0.00020 0.00972 D4 2.47793 0.00029 0.00230 0.00024 0.00254 2.48047 D5 0.27308 0.00033 0.00213 0.00324 0.00538 0.27846 D6 0.29804 -0.00063 0.00129 -0.00094 0.00036 0.29840 D7 -1.90681 -0.00059 0.00113 0.00207 0.00319 -1.90361 D8 -1.72408 0.00039 0.00182 0.00003 0.00185 -1.72223 D9 2.35425 0.00043 0.00166 0.00303 0.00469 2.35895 D10 0.93581 0.00010 0.00059 -0.00001 0.00058 0.93639 D11 3.04679 0.00011 0.00054 -0.00002 0.00052 3.04731 D12 -1.12198 0.00010 0.00061 0.00001 0.00062 -1.12135 D13 1.95425 -0.00172 -0.00085 -0.00150 -0.00235 1.95190 D14 -2.21796 -0.00171 -0.00090 -0.00151 -0.00241 -2.22037 D15 -0.10354 -0.00172 -0.00083 -0.00147 -0.00230 -0.10584 D16 -2.21790 0.00161 0.00059 -0.00008 0.00051 -2.21739 D17 -0.10692 0.00161 0.00054 -0.00008 0.00045 -0.10647 D18 2.00750 0.00160 0.00061 -0.00005 0.00056 2.00806 D19 1.64593 0.00040 -0.00079 -0.00054 -0.00133 1.64460 D20 -0.07898 -0.00172 -0.00048 -0.00072 -0.00119 -0.08018 D21 -1.48244 -0.00124 -0.00079 -0.00047 -0.00126 -1.48370 D22 1.77620 -0.00001 -0.00118 -0.00221 -0.00339 1.77281 D23 -2.39844 0.00000 -0.00122 -0.00222 -0.00344 -2.40187 D24 -0.26822 0.00000 -0.00117 -0.00208 -0.00325 -0.27148 D25 -0.86090 -0.00001 -0.00018 -0.00049 -0.00067 -0.86157 D26 1.24765 -0.00001 -0.00022 -0.00050 -0.00073 1.24692 D27 -2.90532 0.00000 -0.00018 -0.00036 -0.00054 -2.90586 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.009429 0.001800 NO RMS Displacement 0.003315 0.001200 NO Predicted change in Energy=-1.802407D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.694318 0.904663 -0.153374 2 8 0 -0.695288 1.578493 0.495094 3 7 0 1.516891 -1.292704 -0.787096 4 1 0 1.897101 -2.215463 -0.870085 5 6 0 -1.682658 -0.543831 0.212232 6 1 0 -1.715674 -0.641370 1.289901 7 1 0 -2.533425 -1.033153 -0.235003 8 1 0 -0.757195 -0.992758 -0.136364 9 6 0 2.084067 -0.501084 0.319390 10 1 0 2.060489 -1.095699 1.223027 11 1 0 3.111209 -0.178600 0.152429 12 1 0 1.461409 0.366663 0.480142 13 8 0 -2.434703 1.472379 -0.911430 14 1 0 1.456655 -0.867370 -1.558673 15 1 0 -0.696555 2.518748 0.261156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368437 0.000000 3 N 3.942320 3.844674 0.000000 4 H 4.811149 4.793569 1.001465 0.000000 5 C 1.493967 2.357789 3.434615 4.096394 0.000000 6 H 2.115116 2.569182 3.897131 4.493935 1.082578 7 H 2.113266 3.276047 4.096002 4.629336 1.078546 8 H 2.116293 2.648378 2.384300 3.013078 1.086065 9 C 4.059042 3.475677 1.473995 2.094971 3.768491 10 H 4.471521 3.908388 2.091627 2.379430 3.916301 11 H 4.935592 4.206449 2.160043 2.582326 4.808132 12 H 3.263342 2.473883 2.088653 2.946238 3.284194 13 O 1.202131 2.239449 4.824545 5.689149 2.427610 14 H 3.878608 3.851112 0.883101 1.576547 3.618849 15 H 1.942328 0.968921 4.530490 5.515389 3.217792 6 7 8 9 10 6 H 0.000000 7 H 1.774132 0.000000 8 H 1.753964 1.779425 0.000000 9 C 3.924233 4.680992 2.919285 0.000000 10 H 3.803984 4.820146 3.130157 1.081981 0.000000 11 H 4.980643 5.722086 3.963686 1.089446 1.758199 12 H 3.430116 4.292973 2.674007 1.080060 1.746218 13 O 3.135410 2.597112 3.080854 5.082200 5.599793 14 H 4.269558 4.207176 2.634353 2.013686 2.855626 15 H 3.476099 4.029425 3.534456 4.105440 4.646581 11 12 13 14 15 11 H 0.000000 12 H 1.768205 0.000000 13 O 5.883423 4.282378 0.000000 14 H 2.477866 2.383196 4.586504 0.000000 15 H 4.667609 3.055525 2.343289 4.406119 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507588 0.017348 -0.003206 2 8 0 -0.932204 -1.190923 -0.288917 3 7 0 2.346642 0.631646 0.553064 4 1 0 3.115991 1.265520 0.456945 5 6 0 -0.804944 1.123520 -0.720573 6 1 0 -0.765113 0.895895 -1.778200 7 1 0 -1.332657 2.049590 -0.555733 8 1 0 0.215190 1.195087 -0.354865 9 6 0 2.495589 -0.621651 -0.208333 10 1 0 2.774993 -0.381890 -1.225746 11 1 0 3.244540 -1.300565 0.197921 12 1 0 1.540292 -1.124623 -0.239268 13 8 0 -2.444245 0.096521 0.746144 14 1 0 2.076204 0.532173 1.387830 15 1 0 -1.382684 -1.912794 0.174526 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4933534 1.3913923 1.2693816 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 239.8034289504 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.40D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000152 0.000105 0.000075 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4320423. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.209049108 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004021 0.000033241 -0.000010224 2 8 0.000020128 -0.000008167 0.000020714 3 7 0.011421811 -0.080691097 0.146438549 4 1 0.000018682 0.000008039 -0.000002743 5 6 -0.000005887 -0.000009669 0.000009896 6 1 0.000004601 -0.000003117 -0.000001676 7 1 0.000004651 0.000006651 -0.000002962 8 1 0.000006745 -0.000006001 0.000001336 9 6 0.000008495 -0.000023814 0.000016209 10 1 -0.000001401 0.000006963 0.000007991 11 1 -0.000000591 -0.000003071 0.000000591 12 1 -0.000002722 -0.000005202 -0.000005637 13 8 -0.000025623 -0.000007872 -0.000015243 14 1 -0.011451132 0.080706194 -0.146451625 15 1 -0.000001777 -0.000003078 -0.000005174 ------------------------------------------------------------------- Cartesian Forces: Max 0.146451625 RMS 0.035332849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.165643087 RMS 0.020667420 Search for a local minimum. Step number 5 out of a maximum of 100 on scan point 16 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.09D-07 DEPred=-1.80D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.86D-02 DXMaxT set to 1.46D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00037 0.00085 0.00137 0.00467 0.00510 Eigenvalues --- 0.00981 0.01373 0.02267 0.02865 0.03987 Eigenvalues --- 0.05880 0.06484 0.07460 0.08188 0.08464 Eigenvalues --- 0.12610 0.15019 0.16017 0.17426 0.17838 Eigenvalues --- 0.18548 0.19460 0.19724 0.22316 0.25803 Eigenvalues --- 0.33373 0.35174 0.35667 0.35988 0.36229 Eigenvalues --- 0.36588 0.37222 0.38540 0.43550 0.49582 Eigenvalues --- 0.55214 0.97830 1.773711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.77981786D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.07759 -0.11188 0.01462 0.01967 Iteration 1 RMS(Cart)= 0.00086125 RMS(Int)= 0.00000341 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000316 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58597 0.00002 0.00001 0.00001 0.00002 2.58599 R2 7.44991 0.00036 -0.00018 -0.00021 -0.00039 7.44951 R3 2.82319 0.00001 0.00002 0.00003 0.00005 2.82324 R4 2.27170 0.00164 0.00001 -0.00001 0.00000 2.27169 R5 1.83100 0.00000 0.00000 0.00000 0.00000 1.83100 R6 1.89250 0.00000 0.00002 0.00001 0.00002 1.89252 R7 2.78545 0.00000 0.00002 -0.00003 -0.00001 2.78544 R8 1.66882 0.16564 0.00000 0.00000 0.00000 1.66882 R9 2.04578 0.00000 0.00000 0.00001 0.00001 2.04578 R10 2.03816 -0.00001 0.00000 -0.00001 -0.00001 2.03815 R11 2.05237 0.00001 0.00001 -0.00001 0.00000 2.05236 R12 2.04465 0.00000 0.00000 0.00000 0.00000 2.04465 R13 2.05876 0.00000 0.00000 0.00001 0.00001 2.05876 R14 2.04102 0.00000 -0.00001 0.00000 -0.00001 2.04101 R15 8.66724 -0.00036 -0.00167 -0.00208 -0.00375 8.66348 A1 1.32428 -0.00028 0.00013 -0.00055 -0.00042 1.32386 A2 1.93452 -0.00104 0.00001 -0.00005 -0.00004 1.93448 A3 2.11287 -0.00029 -0.00002 0.00002 -0.00001 2.11286 A4 1.03859 -0.00287 0.00013 -0.00004 0.00010 1.03869 A5 2.29633 0.00401 -0.00030 0.00069 0.00039 2.29672 A6 2.23573 0.00134 0.00002 0.00003 0.00005 2.23578 A7 1.94172 -0.00001 -0.00002 0.00000 -0.00002 1.94170 A8 2.56101 0.00001 0.00064 0.00101 0.00165 2.56266 A9 1.46401 0.00000 0.00001 0.00042 0.00044 1.46445 A10 1.99431 -0.00002 -0.00009 0.00018 0.00011 1.99442 A11 1.90787 0.00001 0.00001 -0.00003 -0.00002 1.90785 A12 1.90948 -0.00001 0.00000 -0.00001 -0.00002 1.90946 A13 1.90591 0.00001 0.00000 0.00009 0.00008 1.90599 A14 1.92607 0.00000 0.00000 -0.00002 -0.00002 1.92606 A15 1.88416 -0.00001 -0.00001 -0.00006 -0.00007 1.88409 A16 1.93001 0.00000 0.00001 0.00003 0.00004 1.93005 A17 1.90012 0.00001 -0.00002 0.00007 0.00005 1.90018 A18 1.98965 0.00000 0.00001 0.00002 0.00004 1.98969 A19 1.89798 -0.00001 -0.00002 -0.00008 -0.00010 1.89788 A20 1.88726 0.00000 0.00001 0.00001 0.00002 1.88728 A21 1.88038 0.00000 -0.00001 0.00003 0.00002 1.88040 A22 1.90554 0.00001 0.00003 -0.00004 -0.00002 1.90552 A23 0.83054 0.01619 0.00028 -0.00063 -0.00035 0.83019 D1 2.28439 0.00255 -0.00026 0.00049 0.00023 2.28462 D2 3.14012 -0.00058 -0.00001 0.00008 0.00008 3.14019 D3 0.00972 -0.00197 0.00002 0.00000 0.00002 0.00973 D4 2.48047 0.00024 -0.00063 0.00313 0.00250 2.48297 D5 0.27846 0.00025 -0.00116 0.00100 -0.00015 0.27830 D6 0.29840 -0.00067 -0.00043 0.00268 0.00224 0.30064 D7 -1.90361 -0.00065 -0.00096 0.00055 -0.00041 -1.90402 D8 -1.72223 0.00043 -0.00061 0.00282 0.00220 -1.72003 D9 2.35895 0.00045 -0.00114 0.00069 -0.00045 2.35849 D10 0.93639 0.00009 -0.00005 0.00072 0.00067 0.93705 D11 3.04731 0.00009 -0.00005 0.00067 0.00062 3.04793 D12 -1.12135 0.00009 -0.00004 0.00076 0.00072 -1.12064 D13 1.95190 -0.00168 0.00023 -0.00005 0.00019 1.95209 D14 -2.22037 -0.00168 0.00024 -0.00010 0.00014 -2.22022 D15 -0.10584 -0.00168 0.00024 -0.00001 0.00024 -0.10560 D16 -2.21739 0.00159 -0.00008 0.00081 0.00073 -2.21666 D17 -0.10647 0.00159 -0.00008 0.00076 0.00068 -0.10579 D18 2.00806 0.00159 -0.00007 0.00085 0.00078 2.00883 D19 1.64460 0.00024 0.00033 -0.00046 -0.00014 1.64447 D20 -0.08018 -0.00204 0.00037 -0.00015 0.00023 -0.07995 D21 -1.48370 -0.00139 0.00036 -0.00056 -0.00020 -1.48390 D22 1.77281 0.00000 0.00043 0.00044 0.00087 1.77369 D23 -2.40187 0.00000 0.00044 0.00051 0.00095 -2.40092 D24 -0.27148 0.00000 0.00047 0.00041 0.00088 -0.27059 D25 -0.86157 -0.00001 -0.00033 -0.00124 -0.00157 -0.86315 D26 1.24692 0.00000 -0.00032 -0.00117 -0.00149 1.24543 D27 -2.90586 -0.00001 -0.00029 -0.00127 -0.00156 -2.90743 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004100 0.001800 NO RMS Displacement 0.000862 0.001200 YES Predicted change in Energy=-3.666196D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.694313 0.904657 -0.153587 2 8 0 -0.694936 1.578201 0.494665 3 7 0 1.516721 -1.292824 -0.786518 4 1 0 1.898159 -2.214963 -0.870895 5 6 0 -1.682973 -0.543848 0.212090 6 1 0 -1.716469 -0.641318 1.289756 7 1 0 -2.533628 -1.033066 -0.235462 8 1 0 -0.757415 -0.992963 -0.136009 9 6 0 2.084451 -0.501157 0.319644 10 1 0 2.061802 -1.095864 1.223243 11 1 0 3.111325 -0.178187 0.151946 12 1 0 1.461531 0.366301 0.480915 13 8 0 -2.434712 1.472599 -0.911455 14 1 0 1.454486 -0.867117 -1.557730 15 1 0 -0.696022 2.518464 0.260745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368447 0.000000 3 N 3.942113 3.843910 0.000000 4 H 4.811695 4.793432 1.001477 0.000000 5 C 1.493993 2.357787 3.434563 4.097559 0.000000 6 H 2.115128 2.569429 3.897292 4.495587 1.082582 7 H 2.113273 3.276063 4.095908 4.630484 1.078541 8 H 2.116376 2.648120 2.384276 3.014202 1.086064 9 C 4.059472 3.475537 1.473991 2.095047 3.769201 10 H 4.472822 3.909099 2.091661 2.380037 3.917970 11 H 4.935590 4.205946 2.160067 2.581943 4.808598 12 H 3.263705 2.473710 2.088571 2.946347 3.284592 13 O 1.202129 2.239452 4.824624 5.689774 2.427659 14 H 3.876304 3.848626 0.883101 1.576476 3.616686 15 H 1.942325 0.968923 4.529779 5.515044 3.217793 6 7 8 9 10 6 H 0.000000 7 H 1.774121 0.000000 8 H 1.753922 1.779447 0.000000 9 C 3.925271 4.681637 2.919879 0.000000 10 H 3.806096 4.821798 3.131475 1.081980 0.000000 11 H 4.981635 5.722446 3.964079 1.089450 1.758211 12 H 3.430627 4.293334 2.674307 1.080056 1.746225 13 O 3.135259 2.597135 3.081175 5.082731 5.601123 14 H 4.267799 4.204876 2.632419 2.013782 2.855690 15 H 3.476262 4.029439 3.534303 4.105193 4.647081 11 12 13 14 15 11 H 0.000000 12 H 1.768193 0.000000 13 O 5.883404 4.282908 0.000000 14 H 2.478453 2.382739 4.584518 0.000000 15 H 4.666868 3.055375 2.343273 4.403827 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507634 0.017223 -0.003208 2 8 0 -0.931631 -1.190741 -0.289022 3 7 0 2.346363 0.631742 0.552971 4 1 0 3.116409 1.265084 0.458832 5 6 0 -0.805297 1.123829 -0.720258 6 1 0 -0.765748 0.896692 -1.778005 7 1 0 -1.333099 2.049744 -0.554859 8 1 0 0.214961 1.195370 -0.354895 9 6 0 2.496023 -0.621491 -0.208380 10 1 0 2.776400 -0.381708 -1.225520 11 1 0 3.244516 -1.300510 0.198551 12 1 0 1.540707 -1.124363 -0.240214 13 8 0 -2.444519 0.095813 0.745915 14 1 0 2.073892 0.532446 1.387098 15 1 0 -1.381934 -1.912899 0.174149 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4941403 1.3913543 1.2693110 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 239.8029942490 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.40D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000132 0.000031 -0.000070 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4320423. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.209049151 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015608 0.000023757 0.000002831 2 8 0.000013923 -0.000005154 0.000015199 3 7 0.011794806 -0.080788070 0.146345574 4 1 0.000012762 0.000010546 0.000022123 5 6 -0.000004826 -0.000001449 0.000003830 6 1 0.000001986 -0.000000543 -0.000001124 7 1 0.000002407 0.000003182 -0.000002431 8 1 0.000001824 -0.000003161 0.000002494 9 6 0.000007140 -0.000024928 0.000000234 10 1 0.000000296 0.000002478 0.000005803 11 1 -0.000003013 -0.000002155 -0.000001440 12 1 -0.000004766 -0.000002739 -0.000005941 13 8 -0.000025500 -0.000013923 -0.000016169 14 1 -0.011812659 0.080805220 -0.146368448 15 1 0.000000013 -0.000003061 -0.000002536 ------------------------------------------------------------------- Cartesian Forces: Max 0.146368448 RMS 0.035331952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.165632518 RMS 0.020666250 Search for a local minimum. Step number 6 out of a maximum of 100 on scan point 16 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.37D-08 DEPred=-3.67D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 6.85D-03 DXMaxT set to 1.46D+00 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00037 0.00061 0.00154 0.00467 0.00536 Eigenvalues --- 0.00977 0.01381 0.02247 0.02672 0.03986 Eigenvalues --- 0.05869 0.06481 0.07473 0.08188 0.08233 Eigenvalues --- 0.12705 0.15032 0.16149 0.17442 0.17952 Eigenvalues --- 0.18658 0.19556 0.19602 0.22011 0.24910 Eigenvalues --- 0.33291 0.35284 0.35673 0.35983 0.36371 Eigenvalues --- 0.36703 0.37219 0.38236 0.43560 0.49913 Eigenvalues --- 0.55203 0.96219 1.924041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.77867330D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.06458 0.30876 -0.41520 0.05638 -0.01452 Iteration 1 RMS(Cart)= 0.00197038 RMS(Int)= 0.00000428 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000398 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000398 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58599 0.00001 -0.00002 0.00002 0.00000 2.58599 R2 7.44951 0.00037 0.00122 -0.00124 -0.00003 7.44949 R3 2.82324 0.00000 0.00002 -0.00001 0.00002 2.82325 R4 2.27169 0.00164 0.00000 0.00000 -0.00001 2.27169 R5 1.83100 0.00000 0.00000 0.00000 0.00000 1.83100 R6 1.89252 -0.00001 0.00001 0.00000 0.00001 1.89252 R7 2.78544 -0.00002 0.00001 -0.00001 0.00001 2.78545 R8 1.66882 0.16563 0.00000 0.00000 0.00000 1.66882 R9 2.04578 0.00000 0.00000 -0.00001 -0.00001 2.04577 R10 2.03815 0.00000 -0.00001 0.00000 -0.00001 2.03814 R11 2.05236 0.00000 0.00002 0.00000 0.00002 2.05238 R12 2.04465 0.00000 0.00001 0.00000 0.00001 2.04466 R13 2.05876 0.00000 0.00000 -0.00001 -0.00001 2.05875 R14 2.04101 0.00000 0.00000 0.00000 0.00000 2.04101 R15 8.66348 -0.00037 0.00477 -0.00230 0.00247 8.66595 A1 1.32386 -0.00024 -0.00044 0.00004 -0.00039 1.32346 A2 1.93448 -0.00103 0.00004 -0.00003 0.00001 1.93449 A3 2.11286 -0.00029 0.00001 0.00005 0.00006 2.11293 A4 1.03869 -0.00290 -0.00043 0.00031 -0.00011 1.03858 A5 2.29672 0.00400 0.00095 -0.00042 0.00052 2.29724 A6 2.23578 0.00133 -0.00006 -0.00002 -0.00007 2.23571 A7 1.94170 0.00000 0.00000 0.00000 0.00000 1.94169 A8 2.56266 0.00001 -0.00075 0.00022 -0.00053 2.56212 A9 1.46445 0.00001 -0.00032 0.00025 -0.00008 1.46437 A10 1.99442 -0.00002 -0.00004 -0.00005 -0.00011 1.99431 A11 1.90785 0.00000 0.00002 0.00002 0.00004 1.90790 A12 1.90946 -0.00001 -0.00002 -0.00002 -0.00004 1.90942 A13 1.90599 0.00000 -0.00001 -0.00004 -0.00005 1.90594 A14 1.92606 0.00000 -0.00001 0.00005 0.00004 1.92609 A15 1.88409 0.00000 -0.00001 0.00003 0.00002 1.88411 A16 1.93005 0.00000 0.00003 -0.00004 -0.00001 1.93004 A17 1.90018 0.00001 -0.00001 0.00006 0.00005 1.90022 A18 1.98969 0.00000 0.00002 -0.00002 0.00000 1.98969 A19 1.89788 -0.00001 -0.00002 -0.00005 -0.00007 1.89781 A20 1.88728 0.00000 -0.00001 0.00002 0.00001 1.88729 A21 1.88040 0.00000 -0.00001 0.00002 0.00001 1.88041 A22 1.90552 0.00001 0.00003 -0.00002 0.00001 1.90553 A23 0.83019 0.01618 -0.00084 0.00031 -0.00056 0.82963 D1 2.28462 0.00256 0.00075 -0.00049 0.00026 2.28488 D2 3.14019 -0.00059 -0.00013 -0.00005 -0.00017 3.14002 D3 0.00973 -0.00198 -0.00012 -0.00002 -0.00014 0.00960 D4 2.48297 0.00022 0.00092 0.00151 0.00244 2.48540 D5 0.27830 0.00023 0.00240 0.00095 0.00334 0.28164 D6 0.30064 -0.00068 0.00017 0.00181 0.00198 0.30263 D7 -1.90402 -0.00067 0.00164 0.00125 0.00289 -1.90113 D8 -1.72003 0.00044 0.00076 0.00152 0.00228 -1.71774 D9 2.35849 0.00046 0.00223 0.00096 0.00319 2.36168 D10 0.93705 0.00008 0.00013 -0.00034 -0.00022 0.93684 D11 3.04793 0.00008 0.00011 -0.00028 -0.00017 3.04776 D12 -1.12064 0.00008 0.00014 -0.00037 -0.00023 -1.12087 D13 1.95209 -0.00166 -0.00088 -0.00001 -0.00088 1.95121 D14 -2.22022 -0.00166 -0.00089 0.00006 -0.00083 -2.22105 D15 -0.10560 -0.00166 -0.00086 -0.00003 -0.00090 -0.10650 D16 -2.21666 0.00158 0.00012 -0.00038 -0.00025 -2.21691 D17 -0.10579 0.00158 0.00011 -0.00032 -0.00021 -0.10599 D18 2.00883 0.00158 0.00013 -0.00040 -0.00027 2.00856 D19 1.64447 0.00018 -0.00054 -0.00046 -0.00100 1.64347 D20 -0.07995 -0.00215 -0.00060 -0.00025 -0.00085 -0.08080 D21 -1.48390 -0.00145 -0.00054 -0.00042 -0.00096 -1.48486 D22 1.77369 0.00000 -0.00131 -0.00022 -0.00153 1.77215 D23 -2.40092 0.00000 -0.00132 -0.00017 -0.00149 -2.40241 D24 -0.27059 0.00000 -0.00128 -0.00025 -0.00153 -0.27212 D25 -0.86315 0.00000 -0.00010 -0.00065 -0.00074 -0.86389 D26 1.24543 0.00000 -0.00011 -0.00059 -0.00070 1.24474 D27 -2.90743 0.00000 -0.00007 -0.00067 -0.00074 -2.90816 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005642 0.001800 NO RMS Displacement 0.001971 0.001200 NO Predicted change in Energy=-2.216856D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.694601 0.904538 -0.153652 2 8 0 -0.694589 1.578875 0.492793 3 7 0 1.516982 -1.291797 -0.787686 4 1 0 1.898107 -2.214003 -0.872780 5 6 0 -1.682142 -0.543764 0.212827 6 1 0 -1.713844 -0.640683 1.290590 7 1 0 -2.533330 -1.033512 -0.233116 8 1 0 -0.756975 -0.992703 -0.136565 9 6 0 2.083658 -0.502009 0.320364 10 1 0 2.058816 -1.097685 1.223274 11 1 0 3.111154 -0.179934 0.154796 12 1 0 1.461355 0.365918 0.481491 13 8 0 -2.436329 1.471662 -0.910830 14 1 0 1.456053 -0.864963 -1.558379 15 1 0 -0.696311 2.518973 0.258219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368447 0.000000 3 N 3.942100 3.843362 0.000000 4 H 4.811444 4.792994 1.001480 0.000000 5 C 1.494002 2.357804 3.434381 4.097124 0.000000 6 H 2.115163 2.569396 3.896334 4.494630 1.082577 7 H 2.113249 3.276046 4.096252 4.630374 1.078536 8 H 2.116355 2.648206 2.384176 3.013809 1.086073 9 C 4.059348 3.475409 1.473995 2.094982 3.767566 10 H 4.471349 3.908812 2.091703 2.380218 3.914409 11 H 4.936243 4.206106 2.160068 2.581634 4.807434 12 H 3.263982 2.473760 2.088521 2.946319 3.283485 13 O 1.202126 2.239489 4.824991 5.689720 2.427621 14 H 3.876985 3.847715 0.883101 1.576504 3.617817 15 H 1.942323 0.968923 4.529298 5.514637 3.217807 6 7 8 9 10 6 H 0.000000 7 H 1.774135 0.000000 8 H 1.753935 1.779445 0.000000 9 C 3.921937 4.680322 2.918691 0.000000 10 H 3.800835 4.817987 3.128715 1.081986 0.000000 11 H 4.978245 5.721824 3.963319 1.089446 1.758217 12 H 3.427795 4.292619 2.673730 1.080055 1.746235 13 O 3.135320 2.597037 3.081041 5.083454 5.600203 14 H 4.267923 4.207125 2.633507 2.013778 2.855709 15 H 3.476289 4.029417 3.534318 4.105900 4.647824 11 12 13 14 15 11 H 0.000000 12 H 1.768196 0.000000 13 O 5.885397 4.284060 0.000000 14 H 2.478627 2.382470 4.585823 0.000000 15 H 4.668145 3.056308 2.343331 4.402695 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507680 0.017269 -0.003343 2 8 0 -0.931474 -1.190952 -0.287656 3 7 0 2.346210 0.630854 0.554505 4 1 0 3.115966 1.264685 0.461251 5 6 0 -0.804494 1.123307 -0.720456 6 1 0 -0.763620 0.895335 -1.777967 7 1 0 -1.332525 2.049327 -0.556409 8 1 0 0.215308 1.195154 -0.353854 9 6 0 2.495924 -0.620558 -0.209835 10 1 0 2.774794 -0.378322 -1.226814 11 1 0 3.245469 -1.299877 0.194638 12 1 0 1.540951 -1.124088 -0.241522 13 8 0 -2.445333 0.096566 0.744739 14 1 0 2.074379 0.529498 1.388593 15 1 0 -1.382236 -1.912713 0.175688 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4967399 1.3912552 1.2693928 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 239.8084799653 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.40D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000052 0.000053 0.000026 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4320423. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.209049183 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012991 -0.000000408 0.000006132 2 8 0.000007193 -0.000002576 0.000007203 3 7 0.011558611 -0.081011136 0.146268848 4 1 0.000006087 0.000009610 0.000009903 5 6 0.000002836 0.000002899 -0.000004797 6 1 0.000000530 0.000000034 0.000001136 7 1 -0.000000298 -0.000000648 -0.000001040 8 1 -0.000001787 -0.000000261 0.000003814 9 6 0.000000575 -0.000016252 -0.000003616 10 1 0.000000931 0.000000855 0.000000371 11 1 -0.000001112 0.000001018 -0.000001718 12 1 -0.000002196 0.000001190 -0.000002733 13 8 -0.000018576 0.000002146 -0.000013480 14 1 -0.011566772 0.081015293 -0.146270202 15 1 0.000000986 -0.000001763 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.146270202 RMS 0.035334347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.165631251 RMS 0.020666146 Search for a local minimum. Step number 7 out of a maximum of 100 on scan point 16 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.17D-08 DEPred=-2.22D-08 R= 1.43D+00 Trust test= 1.43D+00 RLast= 8.11D-03 DXMaxT set to 1.46D+00 ITU= 0 0 0 1 1 1 0 Eigenvalues --- 0.00038 0.00052 0.00158 0.00468 0.00533 Eigenvalues --- 0.00972 0.01380 0.02125 0.02422 0.04020 Eigenvalues --- 0.05867 0.06473 0.07471 0.08193 0.08398 Eigenvalues --- 0.12759 0.15070 0.16154 0.17469 0.17670 Eigenvalues --- 0.18554 0.19423 0.19741 0.21612 0.24505 Eigenvalues --- 0.33188 0.35472 0.35659 0.35988 0.36385 Eigenvalues --- 0.36693 0.37236 0.37994 0.43561 0.49998 Eigenvalues --- 0.55180 0.95671 1.904131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.77853058D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.01611 0.36334 -0.47748 0.06654 0.03149 Iteration 1 RMS(Cart)= 0.00082082 RMS(Int)= 0.00000229 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000223 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58599 0.00001 0.00001 0.00001 0.00001 2.58600 R2 7.44949 0.00037 -0.00077 -0.00029 -0.00106 7.44842 R3 2.82325 0.00000 0.00002 -0.00002 0.00000 2.82326 R4 2.27169 0.00164 0.00000 0.00001 0.00002 2.27171 R5 1.83100 0.00000 0.00000 0.00000 0.00000 1.83100 R6 1.89252 -0.00001 0.00000 -0.00001 -0.00001 1.89251 R7 2.78545 -0.00001 -0.00003 0.00000 -0.00003 2.78542 R8 1.66882 0.16563 0.00000 0.00000 0.00000 1.66882 R9 2.04577 0.00000 0.00000 0.00000 0.00000 2.04578 R10 2.03814 0.00000 0.00000 0.00000 0.00000 2.03814 R11 2.05238 0.00000 0.00000 -0.00001 -0.00001 2.05237 R12 2.04466 0.00000 0.00000 0.00000 0.00000 2.04466 R13 2.05875 0.00000 0.00001 -0.00001 0.00000 2.05875 R14 2.04101 0.00000 0.00000 0.00000 0.00000 2.04101 R15 8.66595 -0.00036 -0.00362 -0.00048 -0.00411 8.66184 A1 1.32346 -0.00024 0.00010 -0.00002 0.00007 1.32354 A2 1.93449 -0.00103 -0.00004 0.00002 -0.00002 1.93447 A3 2.11293 -0.00030 0.00001 0.00002 0.00002 2.11295 A4 1.03858 -0.00291 0.00019 0.00010 0.00030 1.03887 A5 2.29724 0.00400 -0.00031 -0.00007 -0.00038 2.29685 A6 2.23571 0.00134 0.00003 -0.00003 0.00000 2.23570 A7 1.94169 0.00000 0.00000 0.00000 0.00001 1.94170 A8 2.56212 0.00001 0.00099 0.00011 0.00110 2.56322 A9 1.46437 0.00000 0.00017 0.00009 0.00025 1.46462 A10 1.99431 -0.00001 -0.00001 -0.00007 -0.00008 1.99423 A11 1.90790 0.00000 0.00000 -0.00001 -0.00001 1.90788 A12 1.90942 0.00000 0.00001 0.00000 0.00000 1.90942 A13 1.90594 0.00000 0.00004 -0.00001 0.00003 1.90597 A14 1.92609 0.00000 0.00000 0.00000 0.00000 1.92609 A15 1.88411 0.00000 -0.00003 0.00002 -0.00001 1.88410 A16 1.93004 0.00000 -0.00001 0.00001 0.00000 1.93004 A17 1.90022 0.00000 0.00005 -0.00001 0.00004 1.90026 A18 1.98969 0.00000 0.00000 0.00000 0.00000 1.98969 A19 1.89781 0.00000 -0.00004 -0.00001 -0.00005 1.89776 A20 1.88729 0.00000 0.00001 0.00000 0.00001 1.88730 A21 1.88041 0.00000 0.00000 0.00002 0.00002 1.88043 A22 1.90553 0.00000 -0.00002 0.00000 -0.00002 1.90551 A23 0.82963 0.01618 0.00026 0.00008 0.00032 0.82994 D1 2.28488 0.00256 -0.00030 -0.00011 -0.00040 2.28448 D2 3.14002 -0.00059 0.00004 -0.00001 0.00003 3.14005 D3 0.00960 -0.00198 0.00001 -0.00001 0.00000 0.00960 D4 2.48540 0.00023 0.00036 0.00009 0.00045 2.48585 D5 0.28164 0.00023 -0.00089 -0.00004 -0.00093 0.28071 D6 0.30263 -0.00068 0.00064 0.00012 0.00076 0.30338 D7 -1.90113 -0.00068 -0.00062 -0.00001 -0.00063 -1.90176 D8 -1.71774 0.00045 0.00039 0.00007 0.00047 -1.71728 D9 2.36168 0.00045 -0.00086 -0.00006 -0.00092 2.36076 D10 0.93684 0.00008 0.00010 0.00006 0.00016 0.93700 D11 3.04776 0.00008 0.00010 0.00005 0.00015 3.04791 D12 -1.12087 0.00008 0.00011 0.00005 0.00016 -1.12071 D13 1.95121 -0.00166 0.00043 0.00009 0.00052 1.95173 D14 -2.22105 -0.00166 0.00042 0.00009 0.00051 -2.22054 D15 -0.10650 -0.00166 0.00044 0.00008 0.00052 -0.10598 D16 -2.21691 0.00158 0.00013 0.00006 0.00019 -2.21672 D17 -0.10599 0.00158 0.00013 0.00006 0.00018 -0.10581 D18 2.00856 0.00158 0.00014 0.00006 0.00019 2.00876 D19 1.64347 0.00018 0.00019 -0.00007 0.00013 1.64359 D20 -0.08080 -0.00215 0.00027 0.00001 0.00028 -0.08052 D21 -1.48486 -0.00145 0.00016 -0.00007 0.00009 -1.48477 D22 1.77215 0.00000 0.00083 0.00018 0.00102 1.77317 D23 -2.40241 0.00000 0.00088 0.00018 0.00106 -2.40135 D24 -0.27212 0.00000 0.00082 0.00017 0.00099 -0.27113 D25 -0.86389 0.00000 -0.00052 0.00002 -0.00049 -0.86438 D26 1.24474 0.00000 -0.00047 0.00002 -0.00045 1.24429 D27 -2.90816 0.00000 -0.00053 0.00001 -0.00052 -2.90868 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002893 0.001800 NO RMS Displacement 0.000821 0.001200 YES Predicted change in Energy=-5.572810D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.694288 0.904451 -0.153837 2 8 0 -0.694449 1.578509 0.493183 3 7 0 1.516682 -1.291952 -0.787240 4 1 0 1.898627 -2.213763 -0.872875 5 6 0 -1.682494 -0.543831 0.212750 6 1 0 -1.715043 -0.640654 1.290498 7 1 0 -2.533478 -1.033382 -0.233800 8 1 0 -0.757193 -0.993062 -0.135892 9 6 0 2.083872 -0.501835 0.320295 10 1 0 2.060185 -1.097486 1.223252 11 1 0 3.111022 -0.179136 0.153801 12 1 0 1.461191 0.365730 0.481906 13 8 0 -2.435410 1.471755 -0.911487 14 1 0 1.454522 -0.865031 -1.557787 15 1 0 -0.695740 2.518601 0.258581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368454 0.000000 3 N 3.941537 3.842932 0.000000 4 H 4.811373 4.792858 1.001475 0.000000 5 C 1.494003 2.357796 3.434296 4.097766 0.000000 6 H 2.115156 2.569438 3.896823 4.495939 1.082578 7 H 2.113251 3.276051 4.095967 4.630904 1.078537 8 H 2.116371 2.648142 2.384133 3.014404 1.086068 9 C 4.059179 3.475168 1.473981 2.094914 3.768135 10 H 4.472157 3.909215 2.091719 2.380320 3.916030 11 H 4.935565 4.205485 2.160055 2.581409 4.807730 12 H 3.263654 2.473408 2.088473 2.946280 3.283672 13 O 1.202135 2.239518 4.824162 5.689324 2.427628 14 H 3.875196 3.846485 0.883101 1.576518 3.616467 15 H 1.942335 0.968923 4.528671 5.514181 3.217805 6 7 8 9 10 6 H 0.000000 7 H 1.774135 0.000000 8 H 1.753927 1.779438 0.000000 9 C 3.923304 4.680756 2.919085 0.000000 10 H 3.803362 4.819631 3.129823 1.081986 0.000000 11 H 4.979556 5.721918 3.963519 1.089446 1.758224 12 H 3.428570 4.292683 2.673802 1.080055 1.746250 13 O 3.135274 2.597035 3.081117 5.082937 5.600757 14 H 4.267225 4.205404 2.632462 2.013748 2.855703 15 H 3.476309 4.029429 3.534284 4.105251 4.647773 11 12 13 14 15 11 H 0.000000 12 H 1.768184 0.000000 13 O 5.884147 4.283496 0.000000 14 H 2.478705 2.382261 4.583649 0.000000 15 H 4.666926 3.055663 2.343373 4.401338 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507508 0.017172 -0.003295 2 8 0 -0.931211 -1.190874 -0.288207 3 7 0 2.345800 0.631134 0.554179 4 1 0 3.116050 1.264476 0.461742 5 6 0 -0.804920 1.123502 -0.720546 6 1 0 -0.764729 0.895837 -1.778151 7 1 0 -1.332948 2.049414 -0.555882 8 1 0 0.215118 1.195373 -0.354622 9 6 0 2.495946 -0.620617 -0.209495 10 1 0 2.775898 -0.378911 -1.226303 11 1 0 3.244878 -1.299987 0.196030 12 1 0 1.540855 -1.123879 -0.241883 13 8 0 -2.444793 0.096130 0.745298 14 1 0 2.072780 0.530189 1.387927 15 1 0 -1.381586 -1.912842 0.175188 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4954872 1.3915030 1.2696063 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 239.8128096027 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.40D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-1429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000035 -0.000008 -0.000046 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4320423. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.209049190 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002999 0.000002801 0.000001024 2 8 -0.000000388 -0.000000355 0.000000360 3 7 0.011792699 -0.081027677 0.146244526 4 1 0.000000306 0.000001226 0.000000514 5 6 0.000000895 0.000001225 -0.000001340 6 1 -0.000000261 -0.000000129 0.000000843 7 1 -0.000000490 -0.000000110 0.000000044 8 1 -0.000000769 -0.000000050 0.000000777 9 6 -0.000000917 -0.000001263 0.000001442 10 1 0.000000506 -0.000000256 -0.000000985 11 1 0.000000200 0.000000579 -0.000000342 12 1 0.000000586 0.000000687 0.000000289 13 8 -0.000002306 -0.000003208 -0.000001271 14 1 -0.011793443 0.081026866 -0.146246422 15 1 0.000000385 -0.000000336 0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.146246422 RMS 0.035334738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.165631323 RMS 0.020666269 Search for a local minimum. Step number 8 out of a maximum of 100 on scan point 16 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -7.21D-09 DEPred=-5.57D-09 R= 1.29D+00 Trust test= 1.29D+00 RLast= 5.28D-03 DXMaxT set to 1.46D+00 ITU= 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00033 0.00052 0.00162 0.00477 0.00569 Eigenvalues --- 0.00970 0.01386 0.02097 0.02402 0.04016 Eigenvalues --- 0.05878 0.06467 0.07435 0.08197 0.08368 Eigenvalues --- 0.12914 0.15056 0.16010 0.17195 0.17495 Eigenvalues --- 0.18535 0.19397 0.19818 0.21915 0.24445 Eigenvalues --- 0.33224 0.35337 0.35654 0.35986 0.36258 Eigenvalues --- 0.36624 0.37239 0.38035 0.43583 0.49697 Eigenvalues --- 0.55168 0.95468 1.931631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.77860963D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.96658 0.18410 -0.28194 0.16500 -0.03374 Iteration 1 RMS(Cart)= 0.00049006 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000224 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58600 0.00000 0.00000 0.00000 0.00000 2.58600 R2 7.44842 0.00036 0.00021 -0.00012 0.00009 7.44852 R3 2.82326 0.00000 0.00000 0.00000 0.00000 2.82325 R4 2.27171 0.00162 0.00000 0.00000 0.00000 2.27171 R5 1.83100 0.00000 0.00000 0.00000 0.00000 1.83100 R6 1.89251 0.00000 0.00000 0.00000 0.00000 1.89252 R7 2.78542 0.00000 0.00001 0.00001 0.00001 2.78543 R8 1.66882 0.16563 0.00000 0.00000 0.00000 1.66882 R9 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R10 2.03814 0.00000 0.00000 0.00000 0.00000 2.03814 R11 2.05237 0.00000 0.00001 0.00000 0.00000 2.05237 R12 2.04466 0.00000 0.00000 0.00000 0.00000 2.04465 R13 2.05875 0.00000 0.00000 0.00000 0.00000 2.05876 R14 2.04101 0.00000 0.00000 0.00000 0.00000 2.04101 R15 8.66184 -0.00036 0.00145 -0.00011 0.00134 8.66318 A1 1.32354 -0.00023 -0.00005 0.00002 -0.00003 1.32351 A2 1.93447 -0.00102 0.00001 -0.00001 0.00000 1.93448 A3 2.11295 -0.00030 0.00001 0.00001 0.00002 2.11296 A4 1.03887 -0.00291 -0.00008 0.00001 -0.00007 1.03881 A5 2.29685 0.00400 0.00013 -0.00003 0.00010 2.29695 A6 2.23570 0.00134 -0.00002 0.00000 -0.00002 2.23568 A7 1.94170 0.00000 0.00000 0.00001 0.00001 1.94171 A8 2.56322 0.00000 -0.00040 0.00002 -0.00037 2.56285 A9 1.46462 0.00000 -0.00010 0.00001 -0.00008 1.46454 A10 1.99423 0.00000 -0.00003 0.00000 -0.00003 1.99420 A11 1.90788 0.00000 0.00001 0.00000 0.00001 1.90789 A12 1.90942 0.00000 -0.00001 0.00000 0.00000 1.90942 A13 1.90597 0.00000 -0.00002 0.00001 -0.00001 1.90595 A14 1.92609 0.00000 0.00001 0.00000 0.00000 1.92610 A15 1.88410 0.00000 0.00001 0.00000 0.00001 1.88411 A16 1.93004 0.00000 0.00000 0.00000 -0.00001 1.93003 A17 1.90026 0.00000 -0.00001 0.00000 0.00000 1.90026 A18 1.98969 0.00000 0.00000 0.00000 -0.00001 1.98968 A19 1.89776 0.00000 0.00000 0.00001 0.00001 1.89777 A20 1.88730 0.00000 0.00000 0.00000 0.00000 1.88730 A21 1.88043 0.00000 0.00000 0.00001 0.00000 1.88044 A22 1.90551 0.00000 0.00001 -0.00001 0.00000 1.90551 A23 0.82994 0.01619 -0.00013 0.00004 -0.00010 0.82984 D1 2.28448 0.00256 0.00010 -0.00002 0.00008 2.28455 D2 3.14005 -0.00059 -0.00005 0.00002 -0.00003 3.14002 D3 0.00960 -0.00198 -0.00003 0.00000 -0.00002 0.00958 D4 2.48585 0.00023 0.00011 0.00005 0.00016 2.48602 D5 0.28071 0.00023 0.00074 0.00001 0.00075 0.28146 D6 0.30338 -0.00068 -0.00001 0.00009 0.00008 0.30347 D7 -1.90176 -0.00068 0.00062 0.00005 0.00067 -1.90109 D8 -1.71728 0.00044 0.00010 0.00008 0.00018 -1.71710 D9 2.36076 0.00044 0.00073 0.00004 0.00077 2.36153 D10 0.93700 0.00008 -0.00011 -0.00001 -0.00012 0.93688 D11 3.04791 0.00008 -0.00009 -0.00002 -0.00011 3.04780 D12 -1.12071 0.00008 -0.00011 -0.00002 -0.00013 -1.12084 D13 1.95173 -0.00166 -0.00025 0.00003 -0.00022 1.95151 D14 -2.22054 -0.00166 -0.00024 0.00003 -0.00021 -2.22075 D15 -0.10598 -0.00166 -0.00026 0.00003 -0.00023 -0.10620 D16 -2.21672 0.00158 -0.00012 0.00000 -0.00012 -2.21685 D17 -0.10581 0.00158 -0.00011 0.00000 -0.00012 -0.10593 D18 2.00876 0.00158 -0.00013 0.00000 -0.00013 2.00862 D19 1.64359 0.00019 -0.00018 0.00000 -0.00018 1.64341 D20 -0.08052 -0.00214 -0.00021 -0.00002 -0.00023 -0.08075 D21 -1.48477 -0.00145 -0.00016 -0.00001 -0.00018 -1.48494 D22 1.77317 0.00000 -0.00049 0.00004 -0.00045 1.77272 D23 -2.40135 0.00000 -0.00050 0.00004 -0.00046 -2.40181 D24 -0.27113 0.00000 -0.00049 0.00003 -0.00046 -0.27159 D25 -0.86438 0.00000 0.00009 0.00000 0.00009 -0.86429 D26 1.24429 0.00000 0.00008 0.00000 0.00009 1.24437 D27 -2.90868 0.00000 0.00009 -0.00001 0.00009 -2.90859 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001573 0.001800 YES RMS Displacement 0.000490 0.001200 YES Predicted change in Energy=-1.130782D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3685 -DE/DX = 0.0 ! ! R2 R(1,3) 3.9415 -DE/DX = 0.0004 ! ! R3 R(1,5) 1.494 -DE/DX = 0.0 ! ! R4 R(1,13) 1.2021 -DE/DX = 0.0016 ! ! R5 R(2,15) 0.9689 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0015 -DE/DX = 0.0 ! ! R7 R(3,9) 1.474 -DE/DX = 0.0 ! ! R8 R(3,14) 0.8831 -DE/DX = 0.1656 ! ! R9 R(5,6) 1.0826 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0785 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0861 -DE/DX = 0.0 ! ! R12 R(9,10) 1.082 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0894 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0801 -DE/DX = 0.0 ! ! R15 R(13,14) 4.5836 -DE/DX = -0.0004 ! ! A1 A(2,1,3) 75.8331 -DE/DX = -0.0002 ! ! A2 A(2,1,5) 110.8371 -DE/DX = -0.001 ! ! A3 A(2,1,13) 121.063 -DE/DX = -0.0003 ! ! A4 A(3,1,5) 59.523 -DE/DX = -0.0029 ! ! A5 A(3,1,13) 131.5999 -DE/DX = 0.004 ! ! A6 A(5,1,13) 128.0963 -DE/DX = 0.0013 ! ! A7 A(1,2,15) 111.2513 -DE/DX = 0.0 ! ! A8 A(1,3,4) 146.8617 -DE/DX = 0.0 ! ! A9 A(1,3,9) 83.9166 -DE/DX = 0.0 ! ! A10 A(4,3,9) 114.2611 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.3137 -DE/DX = 0.0 ! ! A12 A(1,5,7) 109.4019 -DE/DX = 0.0 ! ! A13 A(1,5,8) 109.2039 -DE/DX = 0.0 ! ! A14 A(6,5,7) 110.3569 -DE/DX = 0.0 ! ! A15 A(6,5,8) 107.9509 -DE/DX = 0.0 ! ! A16 A(7,5,8) 110.583 -DE/DX = 0.0 ! ! A17 A(3,9,10) 108.8771 -DE/DX = 0.0 ! ! A18 A(3,9,11) 114.0006 -DE/DX = 0.0 ! ! A19 A(3,9,12) 108.7334 -DE/DX = 0.0 ! ! A20 A(10,9,11) 108.1342 -DE/DX = 0.0 ! ! A21 A(10,9,12) 107.7409 -DE/DX = 0.0 ! ! A22 A(11,9,12) 109.1776 -DE/DX = 0.0 ! ! A23 A(1,13,14) 47.5522 -DE/DX = 0.0162 ! ! D1 D(3,1,2,15) 130.8908 -DE/DX = 0.0026 ! ! D2 D(5,1,2,15) 179.9118 -DE/DX = -0.0006 ! ! D3 D(13,1,2,15) 0.5501 -DE/DX = -0.002 ! ! D4 D(2,1,3,4) 142.429 -DE/DX = 0.0002 ! ! D5 D(2,1,3,9) 16.0835 -DE/DX = 0.0002 ! ! D6 D(5,1,3,4) 17.3827 -DE/DX = -0.0007 ! ! D7 D(5,1,3,9) -108.9628 -DE/DX = -0.0007 ! ! D8 D(13,1,3,4) -98.3927 -DE/DX = 0.0004 ! ! D9 D(13,1,3,9) 135.2618 -DE/DX = 0.0004 ! ! D10 D(2,1,5,6) 53.686 -DE/DX = 0.0001 ! ! D11 D(2,1,5,7) 174.6323 -DE/DX = 0.0001 ! ! D12 D(2,1,5,8) -64.2119 -DE/DX = 0.0001 ! ! D13 D(3,1,5,6) 111.8259 -DE/DX = -0.0017 ! ! D14 D(3,1,5,7) -127.2277 -DE/DX = -0.0017 ! ! D15 D(3,1,5,8) -6.072 -DE/DX = -0.0017 ! ! D16 D(13,1,5,6) -127.0088 -DE/DX = 0.0016 ! ! D17 D(13,1,5,7) -6.0625 -DE/DX = 0.0016 ! ! D18 D(13,1,5,8) 115.0933 -DE/DX = 0.0016 ! ! D19 D(2,1,13,14) 94.1709 -DE/DX = 0.0002 ! ! D20 D(3,1,13,14) -4.6134 -DE/DX = -0.0021 ! ! D21 D(5,1,13,14) -85.071 -DE/DX = -0.0014 ! ! D22 D(1,3,9,10) 101.5953 -DE/DX = 0.0 ! ! D23 D(1,3,9,11) -137.587 -DE/DX = 0.0 ! ! D24 D(1,3,9,12) -15.5344 -DE/DX = 0.0 ! ! D25 D(4,3,9,10) -49.5252 -DE/DX = 0.0 ! ! D26 D(4,3,9,11) 71.2924 -DE/DX = 0.0 ! ! D27 D(4,3,9,12) -166.655 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Summary of Optimized Potential Surface Scan 1 2 3 4 5 Eigenvalues -- -321.22323-321.22295-321.22200-321.22019-321.21730 R1 1.42323 1.42248 1.42167 1.42047 1.41869 R2 1.43498 1.43609 1.43804 1.44074 1.44470 R3 1.51760 1.51660 1.51554 1.51434 1.51324 R4 1.42979 1.42911 1.42807 1.42714 1.42627 R5 0.96692 0.96692 0.96691 0.96695 0.96700 R6 1.00259 1.00271 1.00297 1.00337 1.00389 R7 1.47128 1.47223 1.47349 1.47490 1.47654 R8 2.38310 2.28310 2.18310 2.08310 1.98310 R9 1.07997 1.07994 1.08001 1.08011 1.08024 R10 1.08199 1.08185 1.08171 1.08161 1.08154 R11 1.08161 1.08166 1.08168 1.08168 1.08169 R12 1.08408 1.08371 1.08329 1.08291 1.08259 R13 1.08168 1.08160 1.08153 1.08145 1.08137 R14 1.08125 1.08161 1.08190 1.08209 1.08216 R15 0.96549 0.96540 0.96578 0.96690 0.96912 A1 113.21361 113.34886 113.40519 113.49677 113.62805 A2 108.43123 108.51408 108.67054 108.85822 109.04609 A3 104.28492 105.04145 105.90927 106.77905 107.64391 A4 110.66376 110.84211 111.06523 111.32310 111.56901 A5 108.60271 107.55704 106.27378 104.72340 102.96952 A6 111.51294 111.42552 111.41493 111.54923 111.84211 A7 108.71702 108.70000 108.69096 108.69826 108.71915 A8 113.20791 113.33670 113.43745 113.52567 113.59438 A9 115.81403 115.81960 115.78669 115.72218 115.60902 A10 113.26647 113.05749 112.78067 112.45886 112.08759 A11 108.54503 108.52369 108.54049 108.55779 108.57970 A12 110.23598 110.14476 110.05591 109.98636 109.92535 A13 109.77396 109.83203 109.87324 109.92227 109.96740 A14 109.69661 109.57824 109.46270 109.36157 109.28231 A15 108.88972 108.93984 108.96898 108.98457 108.99180 A16 109.67298 109.79514 109.91154 109.99927 110.06442 A17 112.57177 112.56768 112.57449 112.58830 112.59984 A18 109.06188 109.00230 108.91532 108.81365 108.70110 A19 108.54898 108.69411 108.82383 108.91973 108.97944 A20 109.53040 109.58445 109.65363 109.71696 109.77217 A21 108.61409 108.56033 108.51134 108.48790 108.49551 A22 108.42501 108.34043 108.26809 108.21840 108.19633 A23 109.36876 107.37313 105.00517 102.25462 99.27464 D1 109.37727 108.24338 107.72552 106.74691 105.23189 D2 -127.41614-128.16731-128.24118-128.67788-129.63157 D3 -8.48711 -8.90012 -8.43511 -8.12175 -8.10927 D4 86.80548 89.24387 91.73733 94.15293 96.35777 D5 -46.41671 -43.80302 -40.96126 -38.08448 -35.27674 D6 -35.16090 -33.06069 -30.98230 -29.08070 -27.41794 D7 -168.38308-166.10757-163.68089-161.31810-159.05244 D8 -157.87680-155.09441-152.31714-149.76150-147.52244 D9 68.90101 71.85870 74.98427 78.00109 80.84306 D10 62.46430 62.72447 63.03128 63.31771 63.53797 D11 -177.36662-177.31917-177.19608-177.06367-176.96272 D12 -56.44869 -56.27034 -56.03298 -55.80458 -55.63281 D13 -172.80453-172.19617-171.55500-170.83679-170.13413 D14 -52.63545 -52.23980 -51.78235 -51.21817 -50.63482 D15 68.28249 68.80903 69.38074 70.04092 70.69509 D16 -51.79854 -52.45183 -53.28494 -54.25450 -55.39781 D17 68.37054 67.50454 66.48770 65.36413 64.10151 D18 -170.71153-171.44664-172.34921-173.37678-174.56858 D19 161.82973 153.18434 145.54647 139.68410 135.45963 D20 40.84165 32.15592 24.64921 19.03370 15.13858 D21 -81.35940 -89.51483 -96.46139-101.49701-104.77770 D22 65.30145 65.03865 64.83097 64.49803 64.09238 D23 -172.91739-173.15615-173.33259-173.64743-174.05439 D24 -54.96965 -55.26085 -55.49955 -55.87726 -56.34074 D25 -67.89397 -68.13605 -68.16975 -68.23365 -68.24734 D26 53.88718 53.66915 53.66668 53.62089 53.60589 D27 171.83493 171.56445 171.49972 171.39106 171.31954 6 7 8 9 10 Eigenvalues -- -321.21317-321.20762-321.20051-321.19175-321.18142 R1 1.41647 1.41387 1.41103 1.40837 1.40592 R2 1.45015 1.45715 1.46627 1.47835 1.49456 R3 1.51216 1.51110 1.51008 1.50916 1.50843 R4 1.42575 1.42554 1.42552 1.42461 1.42168 R5 0.96708 0.96719 0.96731 0.96751 0.96781 R6 1.00452 1.00516 1.00582 1.00647 1.00707 R7 1.47828 1.47981 1.48115 1.48234 1.48274 R8 1.88310 1.78310 1.68310 1.58310 1.48310 R9 1.08036 1.08050 1.08062 1.08076 1.08091 R10 1.08148 1.08145 1.08144 1.08146 1.08156 R11 1.08169 1.08173 1.08177 1.08179 1.08179 R12 1.08228 1.08201 1.08171 1.08135 1.08107 R13 1.08128 1.08121 1.08116 1.08111 1.08113 R14 1.08214 1.08205 1.08190 1.08160 1.08084 R15 0.97293 0.97915 0.98902 1.00489 1.03191 A1 113.77025 113.87522 113.87966 113.68251 113.05357 A2 109.26033 109.50926 109.77466 110.03164 110.24678 A3 108.47136 109.27610 110.08480 110.89662 111.70999 A4 111.79691 112.00977 112.21498 112.43578 112.77835 A5 101.09018 99.14121 97.18626 95.28222 93.56820 A6 112.24689 112.72309 113.25419 113.89023 114.65876 A7 108.73998 108.75853 108.72721 108.63900 108.43081 A8 113.64364 113.70055 113.78235 113.80252 113.60810 A9 115.46187 115.30082 115.17549 115.15430 115.52864 A10 111.73141 111.39459 111.11437 110.90828 110.84911 A11 108.61571 108.64209 108.65083 108.65157 108.62969 A12 109.88998 109.86301 109.84002 109.83817 109.85579 A13 110.00002 110.04303 110.11385 110.18763 110.28788 A14 109.20681 109.13161 109.04365 108.94189 108.80633 A15 108.98818 108.98111 108.97590 108.96397 108.94947 A16 110.10956 110.14837 110.18324 110.22166 110.27127 A17 112.59950 112.61153 112.60722 112.57017 112.49552 A18 108.60179 108.50193 108.41103 108.33148 108.27384 A19 109.00051 108.98141 108.94103 108.89986 108.92513 A20 109.82157 109.87065 109.92797 109.99579 110.03444 A21 108.52503 108.56863 108.62000 108.66424 108.64740 A22 108.19640 108.21077 108.23845 108.28663 108.37863 A23 96.16778 93.04045 89.88545 86.80395 83.87098 D1 103.50635 101.76790 100.14309 98.86622 97.98789 D2 -130.78334-131.96016-133.09052-134.01336-134.75025 D3 -8.13049 -8.03891 -7.76809 -7.09952 -6.03128 D4 98.57171 101.03897 104.14114 108.39129 115.96647 D5 -32.43337 -29.36495 -25.80879 -21.25557 -13.76379 D6 -25.78359 -23.90940 -21.34202 -17.46607 -9.95112 D7 -156.78868-154.31332-151.29194-147.11293-139.68138 D8 -145.38066-143.05606-140.11475-136.03354-128.60830 D9 83.61425 86.54002 89.93533 94.31961 101.66143 D10 63.70533 63.84830 63.97503 64.04655 64.00778 D11 -176.88629-176.83475-176.82321-176.87594-177.08204 D12 -55.50200 -55.39181 -55.30594 -55.26407 -55.33130 D13 -169.45490-168.82416-168.32656-168.14053-168.57784 D14 -50.04653 -49.50721 -49.12480 -49.06302 -49.66766 D15 71.33776 71.93572 72.39247 72.54885 72.08308 D16 -56.66159 -58.02714 -59.50813 -61.17347 -63.08914 D17 62.74679 61.28981 59.69363 57.90405 55.82104 D18 -175.86892-177.26725-178.78910 179.51591 177.57177 D19 132.38373 129.80707 127.48327 124.90840 121.21343 D20 12.48115 10.42868 8.76223 7.06348 4.65342 D21 -106.79339-108.18584-109.20413-110.33276-112.44179 D22 63.69272 63.25243 62.68020 61.84832 60.63198 D23 -174.46121-174.90129-175.46729-176.29296-177.54884 D24 -56.79182 -57.28174 -57.88823 -58.72376 -59.88820 D25 -68.21736 -68.25471 -68.55628 -69.19994 -70.42365 D26 53.62871 53.59157 53.29623 52.65878 51.39552 D27 171.29810 171.21113 170.87529 170.22799 169.05616 11 12 13 14 15 Eigenvalues -- -321.17010-321.15947-321.20715-321.22149-321.22545 R1 1.40445 1.40392 1.36937 1.36911 1.36883 R2 1.51661 1.54710 3.88722 3.89971 3.91831 R3 1.50788 1.50824 1.49352 1.49358 1.49378 R4 1.41392 1.39853 1.20223 1.20224 1.20222 R5 0.96831 0.96870 0.96894 0.96894 0.96893 R6 1.00801 1.00833 1.00875 1.00664 1.00418 R7 1.48221 1.48219 1.48706 1.48320 1.47874 R8 1.38310 1.28310 1.18310 1.08310 0.98310 R9 1.08105 1.08124 1.08251 1.08252 1.08255 R10 1.08164 1.08160 1.07862 1.07862 1.07858 R11 1.08180 1.08179 1.08663 1.08662 1.08644 R12 1.08146 1.08077 1.08313 1.08261 1.08223 R13 1.08125 1.08110 1.08733 1.08816 1.08889 R14 1.07882 1.07805 1.07857 1.07908 1.07957 R15 1.08055 1.17665 4.51373 4.53240 4.55514 A1 111.52024 110.32771 76.66634 76.53864 76.25833 A2 110.26895 110.25160 110.89935 110.88073 110.86112 A3 112.54115 113.34287 120.94011 120.96668 121.01208 A4 113.43322 112.66258 59.53972 59.47685 59.48555 A5 92.21911 91.81971 130.67444 130.85257 131.15276 A6 115.81553 117.17014 128.15622 128.14808 128.12260 A7 108.06843 107.60813 111.15368 111.18557 111.21069 A8 112.48033 112.60620 156.14646 153.21625 150.10267 A9 116.75025 117.02183 85.01963 84.78146 84.40391 A10 110.90042 111.42287 112.26036 112.86468 113.54170 A11 108.58724 108.37457 109.33997 109.33528 109.32545 A12 109.89635 109.87572 109.37810 109.39105 109.38883 A13 110.42349 110.68848 109.14967 109.15653 109.17530 A14 108.67922 108.57600 110.37910 110.37133 110.36842 A15 108.88734 108.84697 108.04750 108.01610 107.98514 A16 110.32036 110.41989 110.51715 110.54066 110.56752 A17 112.22265 111.49586 108.13384 108.40464 108.65113 A18 108.36939 108.73818 114.25782 114.17594 114.08984 A19 109.09170 108.92231 108.10810 108.28174 108.49998 A20 109.88323 110.02626 108.43142 108.34761 108.24592 A21 108.53144 108.64117 108.09105 107.98239 107.86006 A22 108.68026 108.97579 109.64780 109.47838 109.32122 A23 81.27444 78.93633 51.84891 50.51204 49.09136 D1 96.93766 97.97840 130.38515 130.52824 130.67724 D2 -136.09794-136.94648 179.98081 179.96740 179.94085 D3 -5.11024 -3.36897 0.67780 0.67978 0.62839 D4 130.33456 132.41371 150.19291 146.71855 144.11807 D5 0.47296 1.38097 12.18784 13.48974 14.71702 D6 5.11094 8.72359 25.81148 22.20669 19.39128 D7 -124.75066-122.30915-112.19359-111.02212-110.00976 D8 -114.34613-111.83081 -90.26846 -93.77839 -96.49557 D9 115.79227 117.13645 131.72647 132.99280 134.10338 D10 63.65655 64.79577 52.65360 52.85682 53.21624 D11 -177.58917-176.71325 173.62878 173.82759 174.17595 D12 -55.66120 -54.49865 -65.34460 -65.10471 -64.71311 D13 -170.45154-171.47194 111.92576 111.91625 111.90527 D14 -51.69726 -52.98096-127.09906-127.11299-127.13502 D15 70.23070 69.23364 -6.07244 -6.04528 -6.02409 D16 -65.58597 -66.81732-128.10666-127.91992-127.53280 D17 53.16831 51.67367 -7.13148 -6.94915 -6.57309 D18 175.09628 173.88827 113.89514 114.11855 114.53785 D19 114.61751 112.66655 92.60194 93.17742 93.72298 D20 0.18925 -0.42861 -6.64019 -6.02992 -5.32675 D21 -117.25239-117.14784 -86.56998 -85.97622 -85.46034 D22 59.08112 59.62908 104.25135 103.36428 102.48880 D23 -179.39962-178.88787-134.91836-135.77062-136.65475 D24 -61.23154 -60.24986 -12.54884 -13.54572 -14.52901 D25 -71.52327 -71.94818 -58.74942 -55.76044 -52.66849 D26 49.99598 49.53487 62.08087 65.10466 68.18797 D27 168.16406 168.17287-175.54961-172.67044-169.68630 16 Eigenvalues -- -321.20905 R1 1.36845 R2 3.94154 R3 1.49400 R4 1.20214 R5 0.96892 R6 1.00147 R7 1.47398 R8 0.88310 R9 1.08258 R10 1.07854 R11 1.08607 R12 1.08199 R13 1.08945 R14 1.08006 R15 4.58365 A1 75.83306 A2 110.83711 A3 121.06299 A4 59.52304 A5 131.59991 A6 128.09629 A7 111.25125 A8 146.86168 A9 83.91655 A10 114.26114 A11 109.31374 A12 109.40186 A13 109.20390 A14 110.35689 A15 107.95094 A16 110.58297 A17 108.87706 A18 114.00057 A19 108.73344 A20 108.13421 A21 107.74086 A22 109.17762 A23 47.55219 D1 130.89081 D2 179.91178 D3 0.55012 D4 142.42899 D5 16.08353 D6 17.38265 D7 -108.96280 D8 -98.39272 D9 135.26183 D10 53.68598 D11 174.63235 D12 -64.21190 D13 111.82590 D14 -127.22774 D15 -6.07199 D16 -127.00884 D17 -6.06248 D18 115.09327 D19 94.17091 D20 -4.61341 D21 -85.07099 D22 101.59531 D23 -137.58704 D24 -15.53441 D25 -49.52524 D26 71.29240 D27 -166.65497 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.694288 0.904451 -0.153837 2 8 0 -0.694449 1.578509 0.493183 3 7 0 1.516682 -1.291952 -0.787240 4 1 0 1.898627 -2.213763 -0.872875 5 6 0 -1.682494 -0.543831 0.212750 6 1 0 -1.715043 -0.640654 1.290498 7 1 0 -2.533478 -1.033382 -0.233800 8 1 0 -0.757193 -0.993062 -0.135892 9 6 0 2.083872 -0.501835 0.320295 10 1 0 2.060185 -1.097486 1.223252 11 1 0 3.111022 -0.179136 0.153801 12 1 0 1.461191 0.365730 0.481906 13 8 0 -2.435410 1.471755 -0.911487 14 1 0 1.454522 -0.865031 -1.557787 15 1 0 -0.695740 2.518601 0.258581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368454 0.000000 3 N 3.941537 3.842932 0.000000 4 H 4.811373 4.792858 1.001475 0.000000 5 C 1.494003 2.357796 3.434296 4.097766 0.000000 6 H 2.115156 2.569438 3.896823 4.495939 1.082578 7 H 2.113251 3.276051 4.095967 4.630904 1.078537 8 H 2.116371 2.648142 2.384133 3.014404 1.086068 9 C 4.059179 3.475168 1.473981 2.094914 3.768135 10 H 4.472157 3.909215 2.091719 2.380320 3.916030 11 H 4.935565 4.205485 2.160055 2.581409 4.807730 12 H 3.263654 2.473408 2.088473 2.946280 3.283672 13 O 1.202135 2.239518 4.824162 5.689324 2.427628 14 H 3.875196 3.846485 0.883101 1.576518 3.616467 15 H 1.942335 0.968923 4.528671 5.514181 3.217805 6 7 8 9 10 6 H 0.000000 7 H 1.774135 0.000000 8 H 1.753927 1.779438 0.000000 9 C 3.923304 4.680756 2.919085 0.000000 10 H 3.803362 4.819631 3.129823 1.081986 0.000000 11 H 4.979556 5.721918 3.963519 1.089446 1.758224 12 H 3.428570 4.292683 2.673802 1.080055 1.746250 13 O 3.135274 2.597035 3.081117 5.082937 5.600757 14 H 4.267225 4.205404 2.632462 2.013748 2.855703 15 H 3.476309 4.029429 3.534284 4.105251 4.647773 11 12 13 14 15 11 H 0.000000 12 H 1.768184 0.000000 13 O 5.884147 4.283496 0.000000 14 H 2.478705 2.382261 4.583649 0.000000 15 H 4.666926 3.055663 2.343373 4.401338 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507508 0.017172 -0.003295 2 8 0 -0.931211 -1.190874 -0.288207 3 7 0 2.345800 0.631134 0.554179 4 1 0 3.116050 1.264476 0.461742 5 6 0 -0.804920 1.123502 -0.720546 6 1 0 -0.764729 0.895837 -1.778151 7 1 0 -1.332948 2.049414 -0.555882 8 1 0 0.215118 1.195373 -0.354622 9 6 0 2.495946 -0.620617 -0.209495 10 1 0 2.775898 -0.378911 -1.226303 11 1 0 3.244878 -1.299987 0.196030 12 1 0 1.540855 -1.123879 -0.241883 13 8 0 -2.444793 0.096130 0.745298 14 1 0 2.072780 0.530189 1.387927 15 1 0 -1.381586 -1.912842 0.175188 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4954872 1.3915030 1.2696063 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.49454 -20.44557 -15.44065 -11.33028 -11.17969 Alpha occ. eigenvalues -- -11.16282 -1.46001 -1.35652 -1.18106 -1.01702 Alpha occ. eigenvalues -- -0.90979 -0.80459 -0.69278 -0.67791 -0.66310 Alpha occ. eigenvalues -- -0.63934 -0.59735 -0.56629 -0.55498 -0.55144 Alpha occ. eigenvalues -- -0.53957 -0.52348 -0.45862 -0.43340 -0.37121 Alpha virt. eigenvalues -- 0.19788 0.25754 0.27725 0.32447 0.33385 Alpha virt. eigenvalues -- 0.34537 0.35186 0.37446 0.40173 0.41772 Alpha virt. eigenvalues -- 0.44047 0.45128 0.55136 0.59370 0.91439 Alpha virt. eigenvalues -- 0.93966 0.94378 0.98862 1.00669 1.02513 Alpha virt. eigenvalues -- 1.04907 1.10894 1.11449 1.26115 1.26779 Alpha virt. eigenvalues -- 1.28635 1.30150 1.33652 1.34053 1.36877 Alpha virt. eigenvalues -- 1.40945 1.43801 1.55048 1.64031 1.69684 Alpha virt. eigenvalues -- 1.71350 1.81801 1.90450 1.95918 1.97685 Alpha virt. eigenvalues -- 1.99404 2.07108 2.18851 2.29889 2.80783 Alpha virt. eigenvalues -- 3.42179 3.62972 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.428059 0.192300 0.000296 -0.000004 0.167950 -0.038051 2 O 0.192300 8.390683 0.000016 -0.000001 -0.089060 0.002922 3 N 0.000296 0.000016 6.944517 0.344583 -0.011261 0.000042 4 H -0.000004 -0.000001 0.344583 0.429825 0.000128 -0.000002 5 C 0.167950 -0.089060 -0.011261 0.000128 5.699142 0.356143 6 H -0.038051 0.002922 0.000042 -0.000002 0.356143 0.468455 7 H -0.047175 0.002022 0.000041 -0.000002 0.358714 -0.018727 8 H -0.032708 0.001698 0.038132 -0.000265 0.315194 -0.014463 9 C -0.000113 -0.003871 0.246174 -0.040204 0.000748 0.000051 10 H -0.000008 0.000006 -0.032854 -0.003731 0.000252 0.000012 11 H 0.000005 0.000019 -0.045589 -0.000294 -0.000045 0.000000 12 H -0.000261 0.018194 -0.033398 0.002940 0.000464 -0.000016 13 O 0.538953 -0.064357 0.000000 0.000000 -0.081884 0.001165 14 H 0.000028 0.000010 0.351121 -0.033853 0.000339 -0.000001 15 H -0.028034 0.259258 -0.000001 0.000000 0.006430 -0.000197 7 8 9 10 11 12 1 C -0.047175 -0.032708 -0.000113 -0.000008 0.000005 -0.000261 2 O 0.002022 0.001698 -0.003871 0.000006 0.000019 0.018194 3 N 0.000041 0.038132 0.246174 -0.032854 -0.045589 -0.033398 4 H -0.000002 -0.000265 -0.040204 -0.003731 -0.000294 0.002940 5 C 0.358714 0.315194 0.000748 0.000252 -0.000045 0.000464 6 H -0.018727 -0.014463 0.000051 0.000012 0.000000 -0.000016 7 H 0.477933 -0.012808 0.000003 -0.000001 0.000000 0.000017 8 H -0.012808 0.394862 -0.003179 -0.000673 0.000287 -0.001984 9 C 0.000003 -0.003179 5.151125 0.377197 0.363383 0.359282 10 H -0.000001 -0.000673 0.377197 0.511973 -0.037266 -0.022671 11 H 0.000000 0.000287 0.363383 -0.037266 0.587136 -0.034179 12 H 0.000017 -0.001984 0.359282 -0.022671 -0.034179 0.473110 13 O 0.002401 0.000652 -0.000001 0.000000 0.000000 0.000013 14 H -0.000003 -0.000857 -0.042854 0.003509 -0.000811 -0.002164 15 H -0.000154 -0.000149 0.000123 0.000000 -0.000002 -0.000409 13 14 15 1 C 0.538953 0.000028 -0.028034 2 O -0.064357 0.000010 0.259258 3 N 0.000000 0.351121 -0.000001 4 H 0.000000 -0.033853 0.000000 5 C -0.081884 0.000339 0.006430 6 H 0.001165 -0.000001 -0.000197 7 H 0.002401 -0.000003 -0.000154 8 H 0.000652 -0.000857 -0.000149 9 C -0.000001 -0.042854 0.000123 10 H 0.000000 0.003509 0.000000 11 H 0.000000 -0.000811 -0.000002 12 H 0.000013 -0.002164 -0.000409 13 O 8.205050 0.000000 0.003989 14 H 0.000000 0.412465 0.000000 15 H 0.003989 0.000000 0.352446 Mulliken charges: 1 1 C 0.818761 2 O -0.709840 3 N -0.801818 4 H 0.300879 5 C -0.723254 6 H 0.242666 7 H 0.237740 8 H 0.316263 9 C -0.407862 10 H 0.204254 11 H 0.167356 12 H 0.241063 13 O -0.605979 14 H 0.313071 15 H 0.406701 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.818761 2 O -0.303139 3 N -0.187868 5 C 0.073414 9 C 0.204811 13 O -0.605979 Electronic spatial extent (au): = 953.7755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6738 Y= -0.7435 Z= -0.3202 Tot= 2.7936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3048 YY= -33.4831 ZZ= -36.7879 XY= 3.6790 XZ= 5.1127 YZ= -1.8093 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7795 YY= 3.0422 ZZ= -0.2626 XY= 3.6790 XZ= 5.1127 YZ= -1.8093 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.6684 YYY= -11.2322 ZZZ= 4.0264 XYY= -7.9652 XXY= -1.5752 XXZ= -7.5773 XZZ= 5.0035 YZZ= 0.2542 YYZ= 4.6639 XYZ= 4.6410 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -880.1553 YYYY= -172.9463 ZZZZ= -99.1417 XXXY= 52.2706 XXXZ= 36.3817 YYYX= 28.3638 YYYZ= -1.8806 ZZZX= 6.3168 ZZZY= 3.1065 XXYY= -152.9689 XXZZ= -164.7223 YYZZ= -52.2530 XXYZ= 2.8977 YYXZ= -1.0695 ZZXY= 6.5066 N-N= 2.398128096027D+02 E-N=-1.234606961508D+03 KE= 3.206672790213D+02 1\1\GINC-ODYSSEY\Scan\RHF\3-21G\C3H9N1O2\VVV900\02-Mar-2015\0\\# opt=( modredundant,maxcycles=250) rhf/3-21g\\Title Card Required\\0,1\C,-1.6 942880399,0.9044512569,-0.1538369213\O,-0.6944492139,1.5785094669,0.49 31831006\N,1.5166815675,-1.2919516215,-0.7872398381\H,1.898627149,-2.2 13762779,-0.8728752876\C,-1.6824938461,-0.5438305807,0.212749772\H,-1. 7150428869,-0.6406540379,1.2904982649\H,-2.5334779235,-1.0333820856,-0 .2337998786\H,-0.7571926164,-0.9930621732,-0.1358924786\C,2.0838716201 ,-0.5018353878,0.3202945903\H,2.06018454,-1.0974861796,1.2232517989\H, 3.1110218748,-0.1791357476,0.1538005955\H,1.4611911057,0.3657299597,0. 4819063273\O,-2.4354100505,1.4717548448,-0.9114871563\H,1.4545216169,- 0.8650314961,-1.5577865764\H,-0.6957398969,2.5186005608,0.2585806875\\ Version=ES64L-G09RevD.01\State=1-A\HF=-321.2232272,-321.2229482,-321.2 220005,-321.2201873,-321.2173047,-321.2131699,-321.2076194,-321.200510 8,-321.1917537,-321.181421,-321.1701036,-321.1594677,-321.2071544,-321 .2214872,-321.2254473,-321.2090492\RMSD=3.545e-09,7.519e-09,2.267e-09, 1.857e-09,1.548e-09,4.966e-09,4.924e-09,9.352e-09,8.118e-09,3.190e-09, 5.367e-09,4.837e-09,3.581e-09,9.979e-09,7.252e-09,5.431e-09\PG=C01 [X( C3H9N1O2)]\\@ WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 0 days 0 hours 2 minutes 48.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 2 14:18:32 2015.