Entering Gaussian System, Link 0=g09 Input=/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/f-w-sw-ts-to-oxygen-3-21g.com Output=/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/f-w-sw-ts-to-oxygen-3-21g.log Initial command: /home/vvv900/gaussian/g09d01/g09/l1.exe "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-3550.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= 3553. 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=(calcall,tight,ts,maxcycles=250) rhf/3-21g ------------------------------------------------ 1/5=1,6=250,7=10,10=4,18=20,38=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=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,6=250,7=10,10=4,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,6=250,7=10,10=4,18=20/3(-9); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.38053 0.10698 -0.059 O -0.295 -0.80134 -1.13363 N 0.80735 0.72934 0.3313 H 0.79423 1.72358 0.41225 C -1.58104 1.02202 -0.0806 H -2.46145 0.42542 -0.26053 H -1.68496 1.54991 0.8593 H -1.47007 1.73628 -0.88622 C 2.0806 0.10816 -0.04125 H 2.22137 0.07062 -1.11344 H 2.88525 0.67006 0.41385 H 2.11382 -0.90319 0.33994 O -0.67948 -1.10198 0.82838 H -0.48094 -1.06115 1.77366 H -0.48693 -1.51337 -0.33083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4097 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3967 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.5096 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.5292 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.0901 calculate D2E/DX2 analytically ! ! R6 R(3,4) 0.9976 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.4649 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0786 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.083 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.0824 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.082 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0818 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.0813 calculate D2E/DX2 analytically ! ! R14 R(13,14) 0.9668 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.6502 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 115.3344 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 86.8366 calculate D2E/DX2 analytically ! ! A4 A(3,1,5) 114.221 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 110.8788 calculate D2E/DX2 analytically ! ! A6 A(5,1,13) 109.3931 calculate D2E/DX2 analytically ! ! A7 A(1,2,15) 81.3028 calculate D2E/DX2 analytically ! ! A8 A(1,3,4) 117.1025 calculate D2E/DX2 analytically ! ! A9 A(1,3,9) 118.6351 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 117.0441 calculate D2E/DX2 analytically ! ! A11 A(1,5,6) 108.4344 calculate D2E/DX2 analytically ! ! A12 A(1,5,7) 111.0595 calculate D2E/DX2 analytically ! ! A13 A(1,5,8) 109.2148 calculate D2E/DX2 analytically ! ! A14 A(6,5,7) 109.637 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 108.9373 calculate D2E/DX2 analytically ! ! A16 A(7,5,8) 109.5207 calculate D2E/DX2 analytically ! ! A17 A(3,9,10) 112.3215 calculate D2E/DX2 analytically ! ! A18 A(3,9,11) 108.6185 calculate D2E/DX2 analytically ! ! A19 A(3,9,12) 109.4911 calculate D2E/DX2 analytically ! ! A20 A(10,9,11) 109.7616 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 108.2323 calculate D2E/DX2 analytically ! ! A22 A(11,9,12) 108.3392 calculate D2E/DX2 analytically ! ! A23 A(1,13,14) 119.5947 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,15) 110.0452 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,15) -111.7559 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,15) -1.7708 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,4) 128.9792 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,9) -20.4924 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,4) -9.6756 calculate D2E/DX2 analytically ! ! D7 D(5,1,3,9) -159.1471 calculate D2E/DX2 analytically ! ! D8 D(13,1,3,4) -133.82 calculate D2E/DX2 analytically ! ! D9 D(13,1,3,9) 76.7084 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,6) 48.3938 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,7) 168.9203 calculate D2E/DX2 analytically ! ! D12 D(2,1,5,8) -70.1898 calculate D2E/DX2 analytically ! ! D13 D(3,1,5,6) -172.3925 calculate D2E/DX2 analytically ! ! D14 D(3,1,5,7) -51.8659 calculate D2E/DX2 analytically ! ! D15 D(3,1,5,8) 69.0239 calculate D2E/DX2 analytically ! ! D16 D(13,1,5,6) -47.4566 calculate D2E/DX2 analytically ! ! D17 D(13,1,5,7) 73.07 calculate D2E/DX2 analytically ! ! D18 D(13,1,5,8) -166.0402 calculate D2E/DX2 analytically ! ! D19 D(2,1,13,14) 155.0804 calculate D2E/DX2 analytically ! ! D20 D(3,1,13,14) 37.7116 calculate D2E/DX2 analytically ! ! D21 D(5,1,13,14) -89.1422 calculate D2E/DX2 analytically ! ! D22 D(1,3,9,10) 63.3859 calculate D2E/DX2 analytically ! ! D23 D(1,3,9,11) -175.0133 calculate D2E/DX2 analytically ! ! D24 D(1,3,9,12) -56.8852 calculate D2E/DX2 analytically ! ! D25 D(4,3,9,10) -86.1033 calculate D2E/DX2 analytically ! ! D26 D(4,3,9,11) 35.4975 calculate D2E/DX2 analytically ! ! D27 D(4,3,9,12) 153.6256 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380533 0.106984 -0.058996 2 8 0 -0.295003 -0.801340 -1.133626 3 7 0 0.807345 0.729335 0.331298 4 1 0 0.794233 1.723576 0.412251 5 6 0 -1.581040 1.022025 -0.080602 6 1 0 -2.461454 0.425416 -0.260532 7 1 0 -1.684958 1.549914 0.859296 8 1 0 -1.470065 1.736279 -0.886216 9 6 0 2.080595 0.108162 -0.041253 10 1 0 2.221368 0.070619 -1.113444 11 1 0 2.885253 0.670064 0.413850 12 1 0 2.113817 -0.903185 0.339941 13 8 0 -0.679481 -1.101978 0.828383 14 1 0 -0.480944 -1.061149 1.773657 15 1 0 -0.486925 -1.513371 -0.330834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409680 0.000000 3 N 1.396676 2.388334 0.000000 4 H 2.053173 3.154579 0.997617 0.000000 5 C 1.509630 2.467268 2.441252 2.525272 0.000000 6 H 2.114769 2.638320 3.335817 3.568943 1.078632 7 H 2.151007 3.381140 2.676510 2.525153 1.082993 8 H 2.127434 2.807400 2.771800 2.610215 1.082353 9 C 2.461192 2.768382 1.464860 2.114227 3.774157 10 H 2.807681 2.663239 2.126181 2.663968 4.053424 11 H 3.347537 3.830632 2.080392 2.341422 4.507342 12 H 2.720547 2.825630 2.090948 2.940477 4.187512 13 O 1.529183 2.021803 2.410695 3.213838 2.480010 14 H 2.175600 2.924785 2.635512 3.351745 2.998016 15 H 1.646440 1.090090 2.672692 3.559686 2.772713 6 7 8 9 10 6 H 0.000000 7 H 1.766764 0.000000 8 H 1.758606 1.768537 0.000000 9 C 4.558393 4.131468 3.996488 0.000000 10 H 4.773066 4.619459 4.056197 1.082044 0.000000 11 H 5.394619 4.675402 4.668595 1.081817 1.769945 12 H 4.801963 4.551716 4.616757 1.081312 1.752766 13 O 2.587295 2.836278 3.408897 3.136674 3.682472 14 H 3.204718 3.017177 3.984832 3.350025 4.113240 15 H 2.768141 3.497915 3.440238 3.050473 3.233629 11 12 13 14 15 11 H 0.000000 12 H 1.753764 0.000000 13 O 4.002412 2.842641 0.000000 14 H 4.022121 2.968717 0.966761 0.000000 15 H 4.085771 2.754292 1.245033 2.152539 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 0.380533 0.106984 0.058996 2 8 0 0.295003 -0.801340 1.133626 3 7 0 -0.807345 0.729335 -0.331298 4 1 0 -0.794233 1.723576 -0.412251 5 6 0 1.581040 1.022025 0.080602 6 1 0 2.461454 0.425416 0.260532 7 1 0 1.684958 1.549914 -0.859296 8 1 0 1.470065 1.736279 0.886216 9 6 0 -2.080595 0.108162 0.041253 10 1 0 -2.221368 0.070619 1.113444 11 1 0 -2.885253 0.670064 -0.413850 12 1 0 -2.113817 -0.903185 -0.339941 13 8 0 0.679481 -1.101978 -0.828383 14 1 0 0.480944 -1.061149 -1.773657 15 1 0 0.486925 -1.513371 0.330834 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9133723 2.9453330 2.5921430 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 275.6685992430 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 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=4322821. 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) = -321.160786950 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 72 NOA= 25 NOB= 25 NVA= 47 NVB= 47 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4298611. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.92D-14 3.33D-08 XBig12= 9.27D+00 8.21D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.92D-14 3.33D-08 XBig12= 4.91D-01 1.57D-01. 3 vectors produced by pass 2 Test12= 3.92D-14 3.33D-08 XBig12= 5.22D-02 3.57D-02. 3 vectors produced by pass 3 Test12= 3.92D-14 3.33D-08 XBig12= 1.32D-03 5.80D-03. 3 vectors produced by pass 4 Test12= 3.92D-14 3.33D-08 XBig12= 7.61D-05 1.66D-03. 3 vectors produced by pass 5 Test12= 3.92D-14 3.33D-08 XBig12= 4.86D-06 5.21D-04. 3 vectors produced by pass 6 Test12= 3.92D-14 3.33D-08 XBig12= 1.03D-07 9.33D-05. 3 vectors produced by pass 7 Test12= 3.92D-14 3.33D-08 XBig12= 2.01D-09 1.09D-05. 3 vectors produced by pass 8 Test12= 3.92D-14 3.33D-08 XBig12= 2.59D-11 1.47D-06. 3 vectors produced by pass 9 Test12= 3.92D-14 3.33D-08 XBig12= 4.32D-13 1.75D-07. InvSVY: IOpt=1 It= 1 EMax= 4.93D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2628 ScalPx= 1.58D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4298956. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. Will reuse 3 saved solutions. 42 vectors produced by pass 0 Test12= 2.45D-15 2.08D-09 XBig12= 7.52D-02 6.86D-02. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.45D-15 2.08D-09 XBig12= 4.48D-03 1.63D-02. 42 vectors produced by pass 2 Test12= 2.45D-15 2.08D-09 XBig12= 9.58D-05 2.45D-03. 42 vectors produced by pass 3 Test12= 2.45D-15 2.08D-09 XBig12= 6.36D-07 1.08D-04. 42 vectors produced by pass 4 Test12= 2.45D-15 2.08D-09 XBig12= 3.11D-09 8.40D-06. 42 vectors produced by pass 5 Test12= 2.45D-15 2.08D-09 XBig12= 1.56D-11 5.24D-07. 22 vectors produced by pass 6 Test12= 2.45D-15 2.08D-09 XBig12= 6.85D-14 3.69D-08. 1 vectors produced by pass 7 Test12= 2.45D-15 2.08D-09 XBig12= 2.44D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 275 with 42 vectors. Isotropic polarizability for W= 0.000000 39.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -20.46352 -20.39122 -15.47443 -11.31491 -11.18748 Alpha occ. eigenvalues -- -11.16296 -1.42783 -1.26621 -1.20713 -1.01665 Alpha occ. eigenvalues -- -0.91825 -0.79946 -0.76099 -0.68477 -0.63054 Alpha occ. eigenvalues -- -0.62193 -0.58289 -0.56298 -0.54442 -0.52508 Alpha occ. eigenvalues -- -0.51534 -0.49457 -0.44131 -0.41827 -0.36962 Alpha virt. eigenvalues -- 0.25298 0.28323 0.30101 0.30940 0.33079 Alpha virt. eigenvalues -- 0.33718 0.35620 0.37134 0.40113 0.40371 Alpha virt. eigenvalues -- 0.46329 0.47203 0.54592 0.58970 0.92245 Alpha virt. eigenvalues -- 0.94302 0.95486 0.97032 0.99451 1.00359 Alpha virt. eigenvalues -- 1.06474 1.12010 1.16974 1.23610 1.28411 Alpha virt. eigenvalues -- 1.31044 1.34042 1.34809 1.37424 1.37704 Alpha virt. eigenvalues -- 1.42216 1.47160 1.56995 1.73228 1.78913 Alpha virt. eigenvalues -- 1.89212 1.93026 2.00475 2.03492 2.07386 Alpha virt. eigenvalues -- 2.16868 2.21437 2.35747 2.41846 3.01026 Alpha virt. eigenvalues -- 3.27524 3.97904 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.707916 0.288552 0.162803 -0.038573 0.216040 -0.039893 2 O 0.288552 8.442104 -0.052634 0.000962 -0.052375 0.002151 3 N 0.162803 -0.052634 7.422515 0.348686 -0.095482 0.003033 4 H -0.038573 0.000962 0.348686 0.384838 -0.002920 0.000134 5 C 0.216040 -0.052375 -0.095482 -0.002920 5.498612 0.366800 6 H -0.039893 0.002151 0.003033 0.000134 0.366800 0.456051 7 H -0.041453 0.001561 0.002901 0.001065 0.351048 -0.019745 8 H -0.044821 -0.000234 0.001440 0.000777 0.358393 -0.017465 9 C -0.065574 0.006906 0.215746 -0.032346 0.003533 -0.000091 10 H -0.001560 0.003847 -0.044629 0.000648 0.000093 -0.000002 11 H 0.004388 0.000223 -0.030320 -0.003809 -0.000007 0.000000 12 H -0.003259 -0.000930 -0.037164 0.002629 0.000032 0.000003 13 O 0.180435 -0.135941 -0.049926 0.001188 -0.042802 0.002029 14 H -0.019496 0.005678 0.005487 0.000009 0.000845 -0.000023 15 H -0.137825 0.235989 0.008268 -0.000368 0.011191 0.000604 7 8 9 10 11 12 1 C -0.041453 -0.044821 -0.065574 -0.001560 0.004388 -0.003259 2 O 0.001561 -0.000234 0.006906 0.003847 0.000223 -0.000930 3 N 0.002901 0.001440 0.215746 -0.044629 -0.030320 -0.037164 4 H 0.001065 0.000777 -0.032346 0.000648 -0.003809 0.002629 5 C 0.351048 0.358393 0.003533 0.000093 -0.000007 0.000032 6 H -0.019745 -0.017465 -0.000091 -0.000002 0.000000 0.000003 7 H 0.529846 -0.023854 -0.000062 0.000004 -0.000007 -0.000006 8 H -0.023854 0.501118 -0.000113 -0.000001 0.000001 -0.000004 9 C -0.000062 -0.000113 5.087678 0.376232 0.372124 0.377622 10 H 0.000004 -0.000001 0.376232 0.510394 -0.030323 -0.036356 11 H -0.000007 0.000001 0.372124 -0.030323 0.520079 -0.026792 12 H -0.000006 -0.000004 0.377622 -0.036356 -0.026792 0.512733 13 O -0.000571 0.001673 -0.000636 -0.000114 -0.000010 0.004273 14 H 0.000325 -0.000072 -0.000035 0.000013 -0.000034 -0.000209 15 H -0.000533 -0.000285 0.001231 -0.000255 0.000009 0.000080 13 14 15 1 C 0.180435 -0.019496 -0.137825 2 O -0.135941 0.005678 0.235989 3 N -0.049926 0.005487 0.008268 4 H 0.001188 0.000009 -0.000368 5 C -0.042802 0.000845 0.011191 6 H 0.002029 -0.000023 0.000604 7 H -0.000571 0.000325 -0.000533 8 H 0.001673 -0.000072 -0.000285 9 C -0.000636 -0.000035 0.001231 10 H -0.000114 0.000013 -0.000255 11 H -0.000010 -0.000034 0.000009 12 H 0.004273 -0.000209 0.000080 13 O 8.514450 0.252595 0.047628 14 H 0.252595 0.349766 0.001563 15 H 0.047628 0.001563 0.362793 Mulliken charges: 1 1 C 0.832319 2 O -0.745858 3 N -0.860726 4 H 0.337081 5 C -0.613001 6 H 0.246414 7 H 0.199480 8 H 0.223444 9 C -0.342215 10 H 0.222007 11 H 0.194479 12 H 0.207347 13 O -0.774271 14 H 0.403589 15 H 0.469910 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.832319 2 O -0.275948 3 N -0.523646 5 C 0.056338 9 C 0.281619 13 O -0.370682 APT charges: 1 1 C 1.214888 2 O -0.842114 3 N -0.815988 4 H 0.178931 5 C -0.055345 6 H 0.024587 7 H -0.006623 8 H 0.013826 9 C 0.392099 10 H -0.033844 11 H -0.025245 12 H -0.014239 13 O -0.893239 14 H 0.308578 15 H 0.553729 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.214888 2 O -0.288386 3 N -0.637057 5 C -0.023556 9 C 0.318771 13 O -0.584661 Electronic spatial extent (au): = 588.1096 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7186 Y= 1.9679 Z= -2.9930 Tot= 3.6534 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0053 YY= -34.5016 ZZ= -39.1444 XY= 0.7663 XZ= -0.8798 YZ= 3.0140 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2119 YY= 1.7155 ZZ= -2.9273 XY= 0.7663 XZ= -0.8798 YZ= 3.0140 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.7578 YYY= -3.1154 ZZZ= -15.3514 XYY= -1.7718 XXY= -0.0389 XXZ= 1.1020 XZZ= 1.6599 YZZ= -2.6413 YYZ= -2.8500 XYZ= 0.3171 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -398.2335 YYYY= -175.6832 ZZZZ= -112.2360 XXXY= -8.8618 XXXZ= 2.3319 YYYX= -10.2664 YYYZ= -0.6998 ZZZX= -10.2621 ZZZY= 17.2382 XXYY= -100.8456 XXZZ= -91.1058 YYZZ= -49.3085 XXYZ= -1.6435 YYXZ= 2.5845 ZZXY= -0.8857 N-N= 2.756685992430D+02 E-N=-1.306649613593D+03 KE= 3.205563611899D+02 Exact polarizability: 39.771 -0.680 40.771 -0.153 0.378 37.277 Approx polarizability: 29.295 -1.895 35.481 -0.124 -0.797 34.049 Calling FoFJK, ICntrl= 100127 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 0.000018927 0.000044296 -0.000014568 2 8 -0.000043262 -0.000068038 0.000048360 3 7 0.000019582 0.000001683 0.000011933 4 1 -0.000004605 -0.000002596 0.000003474 5 6 -0.000010966 0.000006238 0.000001149 6 1 0.000000408 -0.000000373 -0.000000333 7 1 0.000000432 -0.000002400 -0.000001894 8 1 -0.000002326 0.000000243 0.000000196 9 6 -0.000004566 -0.000000416 -0.000002629 10 1 -0.000003668 0.000002265 0.000001404 11 1 -0.000003112 0.000000510 0.000000255 12 1 0.000002965 -0.000005432 0.000003699 13 8 -0.012622388 0.026997618 0.076008165 14 1 -0.000007991 -0.000017917 0.000003717 15 1 0.012660568 -0.026955681 -0.076062928 ------------------------------------------------------------------- Cartesian Forces: Max 0.076062928 RMS 0.017216218 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.145826356 RMS 0.026170532 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00668 0.00140 0.00244 0.00295 0.00875 Eigenvalues --- 0.00948 0.01189 0.04965 0.05446 0.06289 Eigenvalues --- 0.07496 0.07705 0.11639 0.12515 0.13595 Eigenvalues --- 0.15257 0.15325 0.16618 0.16834 0.18772 Eigenvalues --- 0.19629 0.20537 0.21161 0.21900 0.24746 Eigenvalues --- 0.31743 0.32355 0.37082 0.37404 0.37445 Eigenvalues --- 0.38026 0.38332 0.39139 0.40912 0.44760 Eigenvalues --- 0.47734 0.51697 0.54409 1.10442 Eigenvectors required to have negative eigenvalues: D19 D20 R5 D4 D8 1 0.34344 0.33970 -0.33598 -0.32851 -0.26628 R4 D1 D21 D5 D3 1 -0.26388 0.24808 0.24263 -0.22805 0.20453 RFO step: Lambda0=3.278829692D-02 Lambda=-6.93374404D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.975 Iteration 1 RMS(Cart)= 0.09176918 RMS(Int)= 0.05297960 Iteration 2 RMS(Cart)= 0.03484175 RMS(Int)= 0.00572438 Iteration 3 RMS(Cart)= 0.00666917 RMS(Int)= 0.00204169 Iteration 4 RMS(Cart)= 0.00008018 RMS(Int)= 0.00204010 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00204010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66391 0.07613 0.00000 -0.03073 -0.03073 2.63318 R2 2.63934 0.00001 0.00000 -0.01399 -0.01399 2.62534 R3 2.85279 0.00001 0.00000 -0.00211 -0.00211 2.85068 R4 2.88974 0.02525 0.00000 0.12949 0.12949 3.01923 R5 2.05997 -0.04064 0.00000 -0.06443 -0.06443 1.99554 R6 1.88522 0.00000 0.00000 -0.00158 -0.00158 1.88365 R7 2.76818 -0.00001 0.00000 -0.00253 -0.00253 2.76565 R8 2.03832 0.00000 0.00000 -0.00301 -0.00301 2.03531 R9 2.04656 0.00000 0.00000 -0.00332 -0.00332 2.04324 R10 2.04535 0.00000 0.00000 0.00369 0.00369 2.04904 R11 2.04477 0.00000 0.00000 0.00031 0.00031 2.04508 R12 2.04434 0.00000 0.00000 -0.00062 -0.00062 2.04372 R13 2.04338 0.00001 0.00000 0.00071 0.00071 2.04409 R14 1.82691 0.00000 0.00000 -0.00060 -0.00060 1.82631 A1 2.03593 -0.01666 0.00000 -0.00549 -0.00905 2.02688 A2 2.01297 -0.02034 0.00000 0.08696 0.08746 2.10043 A3 1.51559 0.06443 0.00000 0.05428 0.06004 1.57563 A4 1.99353 0.02226 0.00000 0.01573 0.00794 2.00147 A5 1.93520 -0.01831 0.00000 -0.03341 -0.03812 1.89708 A6 1.90927 -0.02670 0.00000 -0.14115 -0.14196 1.76731 A7 1.41900 0.14583 0.00000 0.12633 0.12633 1.54533 A8 2.04382 0.00000 0.00000 0.02117 0.01800 2.06183 A9 2.07057 0.00000 0.00000 0.03134 0.02824 2.09881 A10 2.04280 0.00001 0.00000 0.01471 0.01139 2.05420 A11 1.89254 0.00000 0.00000 -0.00667 -0.00684 1.88570 A12 1.93835 0.00000 0.00000 -0.02539 -0.02542 1.91294 A13 1.90616 0.00000 0.00000 0.02765 0.02771 1.93387 A14 1.91353 0.00000 0.00000 0.00215 0.00189 1.91541 A15 1.90132 0.00000 0.00000 0.00508 0.00500 1.90631 A16 1.91150 0.00000 0.00000 -0.00224 -0.00205 1.90944 A17 1.96038 -0.00001 0.00000 0.00057 0.00055 1.96093 A18 1.89575 0.00000 0.00000 -0.00348 -0.00349 1.89226 A19 1.91098 0.00000 0.00000 0.01281 0.01279 1.92377 A20 1.91570 0.00000 0.00000 -0.00436 -0.00436 1.91134 A21 1.88901 0.00000 0.00000 -0.00264 -0.00267 1.88634 A22 1.89088 0.00000 0.00000 -0.00294 -0.00294 1.88794 A23 2.08732 0.00004 0.00000 -0.07958 -0.07958 2.00774 D1 1.92065 0.00454 0.00000 -0.24431 -0.24512 1.67553 D2 -1.95051 -0.00502 0.00000 -0.11312 -0.11431 -2.06482 D3 -0.03091 -0.00586 0.00000 -0.23399 -0.23198 -0.26289 D4 2.25111 -0.02891 0.00000 0.32713 0.32586 2.57697 D5 -0.35766 -0.02891 0.00000 0.19240 0.19051 -0.16715 D6 -0.16887 -0.00222 0.00000 0.16804 0.16909 0.00022 D7 -2.77764 -0.00222 0.00000 0.03330 0.03374 -2.74391 D8 -2.33560 0.03113 0.00000 0.37158 0.37272 -1.96288 D9 1.33881 0.03113 0.00000 0.23684 0.23737 1.57619 D10 0.84463 0.02636 0.00000 -0.04731 -0.05047 0.79416 D11 2.94822 0.02636 0.00000 -0.06453 -0.06752 2.88070 D12 -1.22504 0.02636 0.00000 -0.06531 -0.06849 -1.29354 D13 -3.00882 0.00128 0.00000 0.07079 0.07079 -2.93803 D14 -0.90523 0.00128 0.00000 0.05357 0.05374 -0.85149 D15 1.20469 0.00128 0.00000 0.05279 0.05276 1.25746 D16 -0.82827 -0.02764 0.00000 -0.07394 -0.07093 -0.89920 D17 1.27531 -0.02764 0.00000 -0.09116 -0.08798 1.18734 D18 -2.89795 -0.02764 0.00000 -0.09194 -0.08895 -2.98690 D19 2.70666 0.00217 0.00000 -0.41694 -0.41655 2.29011 D20 0.65819 -0.00322 0.00000 -0.42827 -0.42433 0.23387 D21 -1.55582 0.00106 0.00000 -0.31983 -0.32416 -1.87999 D22 1.10629 0.00000 0.00000 0.01957 0.01965 1.12594 D23 -3.05456 0.00000 0.00000 0.01205 0.01212 -3.04244 D24 -0.99283 0.00000 0.00000 0.01380 0.01385 -0.97898 D25 -1.50279 0.00000 0.00000 -0.11703 -0.11709 -1.61988 D26 0.61955 0.00000 0.00000 -0.12455 -0.12462 0.49493 D27 2.68127 0.00000 0.00000 -0.12280 -0.12288 2.55839 Item Value Threshold Converged? Maximum Force 0.145826 0.000015 NO RMS Force 0.026171 0.000010 NO Maximum Displacement 0.351534 0.000060 NO RMS Displacement 0.109356 0.000040 NO Predicted change in Energy=-1.687919D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399771 0.106590 -0.121323 2 8 0 -0.279461 -0.878815 -1.099137 3 7 0 0.786724 0.679379 0.319382 4 1 0 0.771555 1.636231 0.598275 5 6 0 -1.587206 1.036974 -0.118973 6 1 0 -2.474128 0.446271 -0.275346 7 1 0 -1.649149 1.543684 0.834167 8 1 0 -1.502744 1.771157 -0.912423 9 6 0 2.073847 0.106769 -0.077258 10 1 0 2.243853 0.175755 -1.143802 11 1 0 2.858664 0.633401 0.448423 12 1 0 2.121261 -0.936794 0.203413 13 8 0 -0.863059 -0.993190 0.940991 14 1 0 -0.402737 -0.961005 1.790154 15 1 0 -0.315440 -1.605058 -0.333369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.393419 0.000000 3 N 1.389273 2.361549 0.000000 4 H 2.056605 3.211120 0.996783 0.000000 5 C 1.508516 2.518167 2.440404 2.537184 0.000000 6 H 2.107620 2.692777 3.322830 3.565624 1.077040 7 H 2.130528 3.388541 2.635432 2.433930 1.081235 8 H 2.147830 2.924660 2.819749 2.733651 1.084307 9 C 2.474011 2.748394 1.463520 2.119331 3.777609 10 H 2.835312 2.735183 2.125504 2.708409 4.058199 11 H 3.349558 3.811767 2.076464 2.320377 4.500063 12 H 2.747673 2.731934 2.099155 2.932248 4.213362 13 O 1.597706 2.125040 2.430158 3.115007 2.401974 14 H 2.189409 2.893087 2.503766 3.089526 3.006602 15 H 1.726793 1.055995 2.619065 3.543370 2.940015 6 7 8 9 10 6 H 0.000000 7 H 1.765199 0.000000 8 H 1.762038 1.767415 0.000000 9 C 4.564929 4.093424 4.032331 0.000000 10 H 4.804866 4.575921 4.078705 1.082209 0.000000 11 H 5.384936 4.614953 4.708320 1.081490 1.767091 12 H 4.822829 4.557040 4.659561 1.081688 1.751509 13 O 2.479328 2.658022 3.389094 3.297296 3.919910 14 H 3.246133 2.956505 3.997330 3.280371 4.111540 15 H 2.978464 3.613377 3.625441 2.950363 3.221503 11 12 13 14 15 11 H 0.000000 12 H 1.751943 0.000000 13 O 4.091411 3.074633 0.000000 14 H 3.870285 2.981426 0.966442 0.000000 15 H 3.961923 2.583066 1.516002 2.220760 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 0.366051 0.103964 0.141482 2 8 0 0.205793 -0.890782 1.103986 3 7 0 -0.801069 0.686401 -0.336721 4 1 0 -0.771782 1.645960 -0.604985 5 6 0 1.556486 1.029104 0.192487 6 1 0 2.434659 0.432956 0.375341 7 1 0 1.655587 1.545191 -0.752448 8 1 0 1.445753 1.755555 0.989812 9 6 0 -2.104237 0.115447 0.006290 10 1 0 -2.313200 0.174344 1.066499 11 1 0 -2.867005 0.650830 -0.542499 12 1 0 -2.145449 -0.924994 -0.286682 13 8 0 0.863803 -0.986993 -0.914320 14 1 0 0.435258 -0.944167 -1.779493 15 1 0 0.267088 -1.609362 0.332616 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9119917 2.8464422 2.5719150 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 273.6671440308 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= 1.08D-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-3553.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999436 -0.025218 0.021324 -0.006091 Ang= -3.85 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=4322669. 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) = -321.178105060 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0024 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 72 NOA= 25 NOB= 25 NVA= 47 NVB= 47 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4298418. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.92D-14 3.33D-08 XBig12= 9.25D+00 9.82D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.92D-14 3.33D-08 XBig12= 4.38D-01 1.13D-01. 3 vectors produced by pass 2 Test12= 3.92D-14 3.33D-08 XBig12= 4.23D-02 5.98D-02. 3 vectors produced by pass 3 Test12= 3.92D-14 3.33D-08 XBig12= 1.48D-03 7.61D-03. 3 vectors produced by pass 4 Test12= 3.92D-14 3.33D-08 XBig12= 1.16D-04 2.39D-03. 3 vectors produced by pass 5 Test12= 3.92D-14 3.33D-08 XBig12= 6.24D-06 4.05D-04. 3 vectors produced by pass 6 Test12= 3.92D-14 3.33D-08 XBig12= 1.61D-07 8.33D-05. 3 vectors produced by pass 7 Test12= 3.92D-14 3.33D-08 XBig12= 3.31D-09 1.52D-05. 3 vectors produced by pass 8 Test12= 3.92D-14 3.33D-08 XBig12= 4.07D-11 1.27D-06. 3 vectors produced by pass 9 Test12= 3.92D-14 3.33D-08 XBig12= 7.77D-13 2.20D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2628 ScalPx= 1.58D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4298763. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. Will reuse 3 saved solutions. 42 vectors produced by pass 0 Test12= 2.45D-15 2.08D-09 XBig12= 7.51D-02 5.51D-02. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.45D-15 2.08D-09 XBig12= 3.99D-03 2.27D-02. 42 vectors produced by pass 2 Test12= 2.45D-15 2.08D-09 XBig12= 9.11D-05 2.26D-03. 42 vectors produced by pass 3 Test12= 2.45D-15 2.08D-09 XBig12= 5.35D-07 1.00D-04. 42 vectors produced by pass 4 Test12= 2.45D-15 2.08D-09 XBig12= 3.32D-09 7.69D-06. 42 vectors produced by pass 5 Test12= 2.45D-15 2.08D-09 XBig12= 1.65D-11 6.07D-07. 21 vectors produced by pass 6 Test12= 2.45D-15 2.08D-09 XBig12= 7.44D-14 4.09D-08. 2 vectors produced by pass 7 Test12= 2.45D-15 2.08D-09 XBig12= 2.83D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 275 with 42 vectors. Isotropic polarizability for W= 0.000000 39.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.019776896 -0.020405404 0.053263684 2 8 0.012098279 -0.015116901 0.013093403 3 7 0.006027746 0.004813843 -0.010050602 4 1 -0.000146140 0.000133629 -0.001002532 5 6 0.001303733 0.003928467 -0.015967930 6 1 -0.000587979 0.000284452 0.000631431 7 1 -0.000068396 -0.001116582 0.000045348 8 1 -0.000123381 0.000284634 0.000339799 9 6 -0.000038414 -0.000569454 0.001052494 10 1 0.000263804 0.000185131 -0.000135716 11 1 0.000150180 0.000030832 -0.000293026 12 1 0.000311867 0.000078938 0.000273436 13 8 0.004126072 0.012654993 0.011376795 14 1 0.000926395 0.008412364 0.001170829 15 1 -0.004466870 0.006401058 -0.053797412 ------------------------------------------------------------------- Cartesian Forces: Max 0.053797412 RMS 0.013302756 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.063354505 RMS 0.012937658 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.00674 0.00100 0.00324 0.00399 0.00482 Eigenvalues --- 0.00906 0.03021 0.05270 0.05464 0.07511 Eigenvalues --- 0.07711 0.08294 0.12783 0.12894 0.13773 Eigenvalues --- 0.15211 0.15521 0.15613 0.17687 0.19170 Eigenvalues --- 0.19635 0.20767 0.21257 0.21972 0.24509 Eigenvalues --- 0.30475 0.33132 0.36896 0.37304 0.37413 Eigenvalues --- 0.38115 0.38178 0.38701 0.39528 0.40985 Eigenvalues --- 0.47946 0.51985 0.54428 0.61129 Eigenvectors required to have negative eigenvalues: D2 R4 D4 D3 D1 1 -0.46998 -0.37068 -0.33040 -0.29436 -0.21610 R5 D8 D10 D12 D11 1 -0.20362 -0.17418 0.16113 0.15630 0.15143 RFO step: Lambda0=3.847694959D-02 Lambda=-4.97675162D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06916029 RMS(Int)= 0.06335645 Iteration 2 RMS(Cart)= 0.04647591 RMS(Int)= 0.01793164 Iteration 3 RMS(Cart)= 0.01761911 RMS(Int)= 0.00394827 Iteration 4 RMS(Cart)= 0.00069761 RMS(Int)= 0.00387683 Iteration 5 RMS(Cart)= 0.00000063 RMS(Int)= 0.00387683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63318 0.03539 0.00000 0.00992 0.00992 2.64310 R2 2.62534 0.00432 0.00000 -0.05394 -0.05394 2.57140 R3 2.85068 0.00165 0.00000 0.00587 0.00587 2.85655 R4 3.01923 -0.00762 0.00000 0.15739 0.15739 3.17661 R5 1.99554 -0.04326 0.00000 -0.07475 -0.07475 1.92080 R6 1.88365 -0.00015 0.00000 -0.00533 -0.00533 1.87831 R7 2.76565 0.00047 0.00000 -0.00539 -0.00539 2.76026 R8 2.03531 0.00024 0.00000 -0.00187 -0.00187 2.03344 R9 2.04324 -0.00048 0.00000 -0.00300 -0.00300 2.04024 R10 2.04904 -0.00007 0.00000 0.00196 0.00196 2.05100 R11 2.04508 0.00019 0.00000 -0.00073 -0.00073 2.04434 R12 2.04372 -0.00002 0.00000 0.00031 0.00031 2.04403 R13 2.04409 0.00001 0.00000 -0.00351 -0.00351 2.04058 R14 1.82631 0.00175 0.00000 0.00150 0.00150 1.82781 A1 2.02688 -0.00436 0.00000 -0.02370 -0.02573 2.00115 A2 2.10043 -0.01556 0.00000 0.03115 0.02947 2.12990 A3 1.57563 0.02762 0.00000 0.00268 0.00379 1.57942 A4 2.00147 0.01022 0.00000 0.04678 0.04529 2.04676 A5 1.89708 -0.00910 0.00000 0.00796 0.00888 1.90596 A6 1.76731 -0.00392 0.00000 -0.10398 -0.10265 1.66466 A7 1.54533 0.06335 0.00000 0.10577 0.10577 1.65110 A8 2.06183 -0.00114 0.00000 0.04293 0.02524 2.08707 A9 2.09881 0.00158 0.00000 0.03161 0.01395 2.11276 A10 2.05420 -0.00036 0.00000 0.04558 0.02792 2.08212 A11 1.88570 0.00087 0.00000 0.00680 0.00679 1.89249 A12 1.91294 -0.00112 0.00000 -0.00726 -0.00726 1.90568 A13 1.93387 0.00068 0.00000 0.00212 0.00210 1.93597 A14 1.91541 -0.00048 0.00000 -0.00331 -0.00330 1.91212 A15 1.90631 -0.00021 0.00000 0.00109 0.00106 1.90738 A16 1.90944 0.00026 0.00000 0.00059 0.00059 1.91004 A17 1.96093 0.00012 0.00000 -0.01102 -0.01105 1.94988 A18 1.89226 0.00013 0.00000 -0.00001 -0.00005 1.89221 A19 1.92377 0.00028 0.00000 0.00223 0.00221 1.92598 A20 1.91134 -0.00036 0.00000 -0.00563 -0.00568 1.90566 A21 1.88634 0.00005 0.00000 0.00017 0.00015 1.88649 A22 1.88794 -0.00024 0.00000 0.01523 0.01520 1.90314 A23 2.00774 -0.01214 0.00000 0.00399 0.00399 2.01173 D1 1.67553 0.01136 0.00000 0.44634 0.44726 2.12278 D2 -2.06482 -0.00193 0.00000 0.55586 0.55519 -1.50963 D3 -0.26289 0.00792 0.00000 0.44053 0.44028 0.17739 D4 2.57697 -0.01628 0.00000 0.32179 0.32119 2.89816 D5 -0.16715 -0.01642 0.00000 -0.02204 -0.02266 -0.18981 D6 0.00022 0.00481 0.00000 0.22213 0.22261 0.22283 D7 -2.74391 0.00467 0.00000 -0.12169 -0.12124 -2.86515 D8 -1.96288 0.00975 0.00000 0.31926 0.31942 -1.64346 D9 1.57619 0.00961 0.00000 -0.02457 -0.02443 1.55175 D10 0.79416 0.01497 0.00000 -0.06504 -0.06620 0.72796 D11 2.88070 0.01426 0.00000 -0.06918 -0.07036 2.81034 D12 -1.29354 0.01429 0.00000 -0.07185 -0.07303 -1.36656 D13 -2.93803 -0.00267 0.00000 0.02037 0.02153 -2.91650 D14 -0.85149 -0.00338 0.00000 0.01623 0.01737 -0.83412 D15 1.25746 -0.00335 0.00000 0.01356 0.01470 1.27216 D16 -0.89920 -0.01127 0.00000 -0.01284 -0.01281 -0.91201 D17 1.18734 -0.01197 0.00000 -0.01699 -0.01697 1.17037 D18 -2.98690 -0.01195 0.00000 -0.01965 -0.01964 -3.00654 D19 2.29011 0.00756 0.00000 -0.17605 -0.17691 2.11320 D20 0.23387 0.00326 0.00000 -0.15315 -0.15240 0.08146 D21 -1.87999 -0.00242 0.00000 -0.15647 -0.15635 -2.03633 D22 1.12594 0.00007 0.00000 0.14558 0.14582 1.27176 D23 -3.04244 -0.00022 0.00000 0.13148 0.13175 -2.91069 D24 -0.97898 -0.00027 0.00000 0.15121 0.15148 -0.82750 D25 -1.61988 0.00011 0.00000 -0.19621 -0.19648 -1.81636 D26 0.49493 -0.00018 0.00000 -0.21031 -0.21056 0.28437 D27 2.55839 -0.00023 0.00000 -0.19058 -0.19083 2.36756 Item Value Threshold Converged? Maximum Force 0.063355 0.000015 NO RMS Force 0.012938 0.000010 NO Maximum Displacement 0.647019 0.000060 NO RMS Displacement 0.115867 0.000040 NO Predicted change in Energy=-7.734306D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.346786 0.147608 -0.163359 2 8 0 -0.194268 -0.912174 -1.063291 3 7 0 0.818097 0.731286 0.228997 4 1 0 0.794617 1.609486 0.693940 5 6 0 -1.593595 1.001793 -0.134420 6 1 0 -2.449176 0.358793 -0.245836 7 1 0 -1.649228 1.516429 0.813046 8 1 0 -1.584176 1.728749 -0.940283 9 6 0 2.108413 0.120642 -0.080444 10 1 0 2.356951 0.219370 -1.128688 11 1 0 2.869064 0.609921 0.512846 12 1 0 2.094105 -0.931271 0.163092 13 8 0 -0.859513 -0.920018 1.029543 14 1 0 -0.324469 -0.926639 1.835292 15 1 0 -0.657828 -1.592626 -0.467262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398669 0.000000 3 N 1.360727 2.322897 0.000000 4 H 2.043245 3.228702 0.993961 0.000000 5 C 1.511622 2.546407 2.453876 2.599813 0.000000 6 H 2.114579 2.714443 3.322543 3.601334 1.076049 7 H 2.126827 3.396419 2.654290 2.448515 1.079647 8 H 2.152847 2.986879 2.851853 2.888523 1.085342 9 C 2.456746 2.708327 1.460669 2.131287 3.805812 10 H 2.871795 2.791664 2.115051 2.774037 4.148201 11 H 3.318535 3.766295 2.074069 2.309817 4.526350 12 H 2.688587 2.596349 2.096815 2.902742 4.174252 13 O 1.680991 2.196034 2.486374 3.040916 2.363694 14 H 2.269165 2.901541 2.575724 2.997827 3.034683 15 H 1.793744 1.016441 2.839665 3.702905 2.778030 6 7 8 9 10 6 H 0.000000 7 H 1.761042 0.000000 8 H 1.762742 1.767335 0.000000 9 C 4.566803 4.106873 4.118318 0.000000 10 H 4.888530 4.637043 4.224477 1.081820 0.000000 11 H 5.377949 4.618099 4.816088 1.081655 1.763356 12 H 4.740558 4.519537 4.671498 1.079830 1.749788 13 O 2.406030 2.570369 3.379544 3.335210 4.037550 14 H 3.240032 2.961174 4.042495 3.268907 4.157947 15 H 2.658193 3.505465 3.480431 3.276736 3.579065 11 12 13 14 15 11 H 0.000000 12 H 1.760160 0.000000 13 O 4.063247 3.078104 0.000000 14 H 3.782662 2.940370 0.967236 0.000000 15 H 4.272095 2.899633 1.653331 2.420005 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 0.330594 0.137692 0.187881 2 8 0 0.136223 -0.920033 1.082148 3 7 0 -0.815041 0.709867 -0.272242 4 1 0 -0.772620 1.586514 -0.738770 5 6 0 1.569833 1.002466 0.226026 6 1 0 2.423089 0.367271 0.388394 7 1 0 1.674742 1.514060 -0.718910 8 1 0 1.508674 1.732284 1.027020 9 6 0 -2.115650 0.089284 -0.033817 10 1 0 -2.424001 0.189740 0.998251 11 1 0 -2.845540 0.569804 -0.671264 12 1 0 -2.078746 -0.963358 -0.271758 13 8 0 0.919022 -0.929879 -0.969606 14 1 0 0.430565 -0.944080 -1.804325 15 1 0 0.638500 -1.598666 0.516172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9268624 2.7818232 2.5533707 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 272.2694708061 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-3553.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 -0.010431 0.008761 -0.003898 Ang= -1.62 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=4322543. 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) = -321.179167929 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 72 NOA= 25 NOB= 25 NVA= 47 NVB= 47 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4298255. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.92D-14 3.33D-08 XBig12= 9.12D+00 1.08D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.92D-14 3.33D-08 XBig12= 3.39D-01 1.31D-01. 3 vectors produced by pass 2 Test12= 3.92D-14 3.33D-08 XBig12= 4.54D-02 7.54D-02. 3 vectors produced by pass 3 Test12= 3.92D-14 3.33D-08 XBig12= 1.39D-03 8.00D-03. 3 vectors produced by pass 4 Test12= 3.92D-14 3.33D-08 XBig12= 1.25D-04 1.96D-03. 3 vectors produced by pass 5 Test12= 3.92D-14 3.33D-08 XBig12= 8.54D-06 5.23D-04. 3 vectors produced by pass 6 Test12= 3.92D-14 3.33D-08 XBig12= 1.61D-07 8.22D-05. 3 vectors produced by pass 7 Test12= 3.92D-14 3.33D-08 XBig12= 3.24D-09 1.46D-05. 3 vectors produced by pass 8 Test12= 3.92D-14 3.33D-08 XBig12= 4.89D-11 1.92D-06. 3 vectors produced by pass 9 Test12= 3.92D-14 3.33D-08 XBig12= 1.01D-12 2.31D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2628 ScalPx= 1.62D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4298600. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. Will reuse 3 saved solutions. 42 vectors produced by pass 0 Test12= 2.45D-15 2.08D-09 XBig12= 7.67D-02 5.44D-02. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.45D-15 2.08D-09 XBig12= 4.53D-03 2.44D-02. 42 vectors produced by pass 2 Test12= 2.45D-15 2.08D-09 XBig12= 1.09D-04 1.87D-03. 42 vectors produced by pass 3 Test12= 2.45D-15 2.08D-09 XBig12= 6.21D-07 1.17D-04. 42 vectors produced by pass 4 Test12= 2.45D-15 2.08D-09 XBig12= 3.32D-09 7.59D-06. 42 vectors produced by pass 5 Test12= 2.45D-15 2.08D-09 XBig12= 1.80D-11 6.65D-07. 22 vectors produced by pass 6 Test12= 2.45D-15 2.08D-09 XBig12= 8.76D-14 4.17D-08. 1 vectors produced by pass 7 Test12= 2.45D-15 2.08D-09 XBig12= 3.15D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.00D-15 Solved reduced A of dimension 275 with 42 vectors. Isotropic polarizability for W= 0.000000 40.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.018484890 -0.047261370 0.071509843 2 8 -0.018406112 0.002551732 -0.001044247 3 7 0.008961682 0.008478829 -0.014363552 4 1 -0.000391512 0.001708316 -0.001592028 5 6 0.004245178 0.007765485 -0.021617300 6 1 -0.000531824 0.000158874 0.001020265 7 1 0.000055706 -0.001370475 0.000257899 8 1 -0.000336313 0.000539275 0.000361117 9 6 0.001665053 -0.000540731 0.001439142 10 1 0.000269076 0.000190886 -0.000067840 11 1 0.000285729 -0.000213299 -0.000244742 12 1 0.000477600 -0.000146850 0.000765463 13 8 -0.000184127 0.017403342 -0.009254364 14 1 0.003898916 0.004413334 -0.001593367 15 1 0.018475839 0.006322651 -0.025576290 ------------------------------------------------------------------- Cartesian Forces: Max 0.071509843 RMS 0.015214378 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030637162 RMS 0.008068494 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.00703 0.00024 0.00072 0.00350 0.00424 Eigenvalues --- 0.00676 0.01830 0.05301 0.05465 0.07240 Eigenvalues --- 0.07562 0.07674 0.11479 0.13273 0.14384 Eigenvalues --- 0.15323 0.15473 0.16951 0.17294 0.19439 Eigenvalues --- 0.20565 0.20794 0.21428 0.22082 0.24515 Eigenvalues --- 0.29938 0.33010 0.37023 0.37159 0.37608 Eigenvalues --- 0.37851 0.38479 0.38735 0.39717 0.41755 Eigenvalues --- 0.51014 0.53060 0.53674 0.54529 Eigenvectors required to have negative eigenvalues: R4 D1 D4 D7 D10 1 -0.52558 0.32505 -0.26994 0.24109 0.24095 D3 D12 D11 A3 A23 1 0.23849 0.23450 0.22807 0.18848 -0.15831 RFO step: Lambda0=4.258276640D-02 Lambda=-2.26322858D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.755 Iteration 1 RMS(Cart)= 0.08311323 RMS(Int)= 0.02641241 Iteration 2 RMS(Cart)= 0.03357325 RMS(Int)= 0.00369218 Iteration 3 RMS(Cart)= 0.00132580 RMS(Int)= 0.00340884 Iteration 4 RMS(Cart)= 0.00000264 RMS(Int)= 0.00340884 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00340884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64310 0.01041 0.00000 -0.03130 -0.03130 2.61181 R2 2.57140 0.00966 0.00000 -0.04226 -0.04226 2.52914 R3 2.85655 0.00079 0.00000 -0.00877 -0.00877 2.84778 R4 3.17661 -0.02269 0.00000 0.25535 0.25535 3.43196 R5 1.92080 -0.02766 0.00000 0.00017 0.00017 1.92096 R6 1.87831 0.00077 0.00000 0.00136 0.00136 1.87967 R7 2.76026 0.00228 0.00000 0.00571 0.00571 2.76597 R8 2.03344 0.00022 0.00000 -0.00400 -0.00400 2.02944 R9 2.04024 -0.00043 0.00000 -0.00228 -0.00228 2.03796 R10 2.05100 0.00009 0.00000 0.00215 0.00215 2.05315 R11 2.04434 0.00014 0.00000 -0.00368 -0.00368 2.04066 R12 2.04403 -0.00003 0.00000 -0.00164 -0.00164 2.04239 R13 2.04058 0.00031 0.00000 0.00180 0.00180 2.04238 R14 1.82781 0.00080 0.00000 0.00657 0.00657 1.83438 A1 2.00115 -0.00196 0.00000 0.03469 0.03117 2.03232 A2 2.12990 -0.00925 0.00000 0.00844 0.00314 2.13303 A3 1.57942 0.01531 0.00000 -0.07780 -0.07739 1.50203 A4 2.04676 0.00319 0.00000 0.02742 0.02404 2.07080 A5 1.90596 0.00036 0.00000 -0.01347 -0.01226 1.89370 A6 1.66466 -0.00019 0.00000 -0.05545 -0.05499 1.60967 A7 1.65110 0.03064 0.00000 0.00124 0.00124 1.65234 A8 2.08707 -0.00220 0.00000 0.00538 -0.00982 2.07725 A9 2.11276 0.00340 0.00000 0.00791 -0.00693 2.10583 A10 2.08212 -0.00120 0.00000 0.00161 -0.01344 2.06868 A11 1.89249 0.00069 0.00000 -0.00856 -0.00857 1.88392 A12 1.90568 -0.00155 0.00000 0.00557 0.00558 1.91126 A13 1.93597 0.00126 0.00000 -0.00384 -0.00385 1.93213 A14 1.91212 -0.00049 0.00000 0.00414 0.00415 1.91627 A15 1.90738 -0.00019 0.00000 0.00538 0.00535 1.91273 A16 1.91004 0.00027 0.00000 -0.00262 -0.00261 1.90742 A17 1.94988 0.00015 0.00000 -0.01589 -0.01590 1.93397 A18 1.89221 0.00036 0.00000 0.00142 0.00140 1.89361 A19 1.92598 0.00028 0.00000 0.00191 0.00190 1.92789 A20 1.90566 -0.00041 0.00000 0.00188 0.00185 1.90751 A21 1.88649 0.00018 0.00000 0.00919 0.00920 1.89569 A22 1.90314 -0.00059 0.00000 0.00179 0.00179 1.90493 A23 2.01173 -0.01104 0.00000 0.05192 0.05192 2.06365 D1 2.12278 0.00541 0.00000 -0.35727 -0.35764 1.76515 D2 -1.50963 -0.01090 0.00000 -0.19621 -0.19622 -1.70586 D3 0.17739 -0.00222 0.00000 -0.31018 -0.30981 -0.13242 D4 2.89816 -0.01358 0.00000 0.21067 0.21125 3.10941 D5 -0.18981 -0.01367 0.00000 -0.11435 -0.11292 -0.30274 D6 0.22283 0.00552 0.00000 0.06347 0.06215 0.28498 D7 -2.86515 0.00543 0.00000 -0.26156 -0.26202 -3.12717 D8 -1.64346 0.00386 0.00000 0.12661 0.12608 -1.51738 D9 1.55175 0.00377 0.00000 -0.19841 -0.19809 1.35366 D10 0.72796 0.01223 0.00000 -0.13763 -0.13741 0.59055 D11 2.81034 0.01115 0.00000 -0.13444 -0.13423 2.67611 D12 -1.36656 0.01127 0.00000 -0.13649 -0.13629 -1.50285 D13 -2.91650 -0.00595 0.00000 0.02911 0.02911 -2.88739 D14 -0.83412 -0.00704 0.00000 0.03230 0.03228 -0.80184 D15 1.27216 -0.00692 0.00000 0.03025 0.03023 1.30239 D16 -0.91201 -0.00456 0.00000 -0.01125 -0.01143 -0.92344 D17 1.17037 -0.00564 0.00000 -0.00806 -0.00825 1.16211 D18 -3.00654 -0.00552 0.00000 -0.01011 -0.01031 -3.01684 D19 2.11320 0.00399 0.00000 0.09976 0.09854 2.21174 D20 0.08146 0.00001 0.00000 0.09553 0.09535 0.17681 D21 -2.03633 -0.00355 0.00000 0.09531 0.09672 -1.93961 D22 1.27176 0.00006 0.00000 0.09916 0.09839 1.37015 D23 -2.91069 -0.00012 0.00000 0.09259 0.09184 -2.81885 D24 -0.82750 -0.00045 0.00000 0.09677 0.09602 -0.73148 D25 -1.81636 0.00000 0.00000 -0.22507 -0.22433 -2.04069 D26 0.28437 -0.00018 0.00000 -0.23164 -0.23088 0.05350 D27 2.36756 -0.00051 0.00000 -0.22746 -0.22670 2.14086 Item Value Threshold Converged? Maximum Force 0.030637 0.000015 NO RMS Force 0.008068 0.000010 NO Maximum Displacement 0.507181 0.000060 NO RMS Displacement 0.108399 0.000040 NO Predicted change in Energy= 1.622913D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339970 0.231287 -0.281294 2 8 0 -0.249433 -0.864120 -1.119212 3 7 0 0.815257 0.802306 0.080093 4 1 0 0.793520 1.610142 0.660018 5 6 0 -1.615519 1.017861 -0.122327 6 1 0 -2.438980 0.334215 -0.211054 7 1 0 -1.631784 1.485010 0.849547 8 1 0 -1.693038 1.783109 -0.889677 9 6 0 2.082043 0.085065 -0.072245 10 1 0 2.416483 0.110899 -1.098699 11 1 0 2.822267 0.559208 0.556528 12 1 0 1.970325 -0.947053 0.228326 13 8 0 -0.825810 -0.952287 1.007655 14 1 0 -0.333715 -0.947804 1.844379 15 1 0 -0.389440 -1.546486 -0.378867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.382108 0.000000 3 N 1.338362 2.312763 0.000000 4 H 2.017946 3.221084 0.994679 0.000000 5 C 1.506982 2.530182 2.448696 2.601217 0.000000 6 H 2.102706 2.656101 3.300596 3.582711 1.073933 7 H 2.125889 3.362338 2.654460 2.435914 1.078440 8 H 2.146875 3.023988 2.862512 2.935037 1.086480 9 C 2.435412 2.726330 1.463690 2.126584 3.813736 10 H 2.877617 2.838696 2.105117 2.823973 4.246519 11 H 3.287738 3.777474 2.077059 2.287135 4.512777 12 H 2.643040 2.598088 2.101526 2.847890 4.103916 13 O 1.816116 2.205344 2.575280 3.051086 2.404575 14 H 2.430798 2.965969 2.737832 3.035862 3.061828 15 H 1.781136 1.016531 2.679321 3.527460 2.853938 6 7 8 9 10 6 H 0.000000 7 H 1.760900 0.000000 8 H 1.765292 1.765648 0.000000 9 C 4.530011 4.074562 4.219335 0.000000 10 H 4.940983 4.698118 4.441637 1.079873 0.000000 11 H 5.321703 4.558677 4.896674 1.080786 1.762220 12 H 4.612665 4.390448 4.703610 1.080783 1.754798 13 O 2.396384 2.571966 3.440108 3.270763 4.009932 14 H 3.209442 2.931426 4.096426 3.252100 4.164870 15 H 2.786721 3.498913 3.611994 2.977281 3.337407 11 12 13 14 15 11 H 0.000000 12 H 1.761348 0.000000 13 O 3.974493 2.902714 0.000000 14 H 3.726911 2.814289 0.970713 0.000000 15 H 3.952717 2.509281 1.570329 2.303117 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 0.316779 0.222430 0.244179 2 8 0 0.165675 -0.779107 1.184559 3 7 0 -0.809054 0.763307 -0.236616 4 1 0 -0.744604 1.506277 -0.894816 5 6 0 1.610413 0.976570 0.074534 6 1 0 2.417839 0.298369 0.278098 7 1 0 1.685246 1.340032 -0.938050 8 1 0 1.658231 1.816675 0.761831 9 6 0 -2.092565 0.077353 -0.080237 10 1 0 -2.480742 0.212755 0.918317 11 1 0 -2.791222 0.490317 -0.793986 12 1 0 -1.980202 -0.981386 -0.266082 13 8 0 0.853066 -1.093054 -0.887270 14 1 0 0.406317 -1.171057 -1.745533 15 1 0 0.334831 -1.535957 0.527369 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8011922 2.7990779 2.5517773 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 271.5535904527 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-3553.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998516 0.052988 -0.005721 0.011228 Ang= 6.24 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=4322611. 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) = -321.162081826 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0024 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 72 NOA= 25 NOB= 25 NVA= 47 NVB= 47 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4298346. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.92D-14 3.33D-08 XBig12= 9.83D+00 1.10D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.92D-14 3.33D-08 XBig12= 4.17D-01 1.32D-01. 3 vectors produced by pass 2 Test12= 3.92D-14 3.33D-08 XBig12= 5.28D-02 9.42D-02. 3 vectors produced by pass 3 Test12= 3.92D-14 3.33D-08 XBig12= 1.76D-03 1.04D-02. 3 vectors produced by pass 4 Test12= 3.92D-14 3.33D-08 XBig12= 1.45D-04 3.91D-03. 3 vectors produced by pass 5 Test12= 3.92D-14 3.33D-08 XBig12= 9.60D-06 7.83D-04. 3 vectors produced by pass 6 Test12= 3.92D-14 3.33D-08 XBig12= 1.96D-07 1.41D-04. 3 vectors produced by pass 7 Test12= 3.92D-14 3.33D-08 XBig12= 3.88D-09 1.78D-05. 3 vectors produced by pass 8 Test12= 3.92D-14 3.33D-08 XBig12= 5.53D-11 2.22D-06. 3 vectors produced by pass 9 Test12= 3.92D-14 3.33D-08 XBig12= 9.36D-13 2.30D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2628 ScalPx= 1.82D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4298691. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. Will reuse 3 saved solutions. 42 vectors produced by pass 0 Test12= 2.45D-15 2.08D-09 XBig12= 7.90D-02 6.83D-02. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.45D-15 2.08D-09 XBig12= 4.79D-03 2.50D-02. 42 vectors produced by pass 2 Test12= 2.45D-15 2.08D-09 XBig12= 9.75D-05 1.66D-03. 42 vectors produced by pass 3 Test12= 2.45D-15 2.08D-09 XBig12= 5.23D-07 1.10D-04. 42 vectors produced by pass 4 Test12= 2.45D-15 2.08D-09 XBig12= 2.94D-09 8.43D-06. 42 vectors produced by pass 5 Test12= 2.45D-15 2.08D-09 XBig12= 1.38D-11 5.66D-07. 23 vectors produced by pass 6 Test12= 2.45D-15 2.08D-09 XBig12= 6.24D-14 4.34D-08. 1 vectors produced by pass 7 Test12= 2.45D-15 2.08D-09 XBig12= 2.52D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.55D-15 Solved reduced A of dimension 276 with 42 vectors. Isotropic polarizability for W= 0.000000 40.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.024276594 -0.045006725 0.062769861 2 8 0.005543629 0.010300568 -0.007280990 3 7 0.008249395 0.006057623 -0.009751930 4 1 -0.000436023 0.002773299 -0.001692420 5 6 0.002829439 0.010224594 -0.021555203 6 1 -0.000351906 -0.000254273 0.000883233 7 1 -0.000057476 -0.000873646 0.000283228 8 1 -0.000415172 0.000235671 0.000337979 9 6 0.001900117 0.000449525 -0.000862629 10 1 0.000317108 -0.000433835 -0.000167300 11 1 0.000265515 -0.000026123 -0.000323616 12 1 0.000436963 0.000371874 0.001192338 13 8 0.010123699 0.010694682 -0.008708758 14 1 0.001152726 0.004239375 0.000028670 15 1 -0.005281420 0.001247391 -0.015152466 ------------------------------------------------------------------- Cartesian Forces: Max 0.062769861 RMS 0.013426874 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018909745 RMS 0.005996710 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.05047 0.00005 0.00326 0.00343 0.00717 Eigenvalues --- 0.01043 0.02815 0.05257 0.05458 0.06115 Eigenvalues --- 0.07546 0.07613 0.09389 0.12931 0.14292 Eigenvalues --- 0.14439 0.15434 0.15743 0.17655 0.19152 Eigenvalues --- 0.19658 0.20281 0.21183 0.21456 0.25230 Eigenvalues --- 0.30187 0.33369 0.35510 0.37017 0.37494 Eigenvalues --- 0.37770 0.38741 0.38771 0.40276 0.41491 Eigenvalues --- 0.51713 0.52861 0.55209 0.57426 Eigenvectors required to have negative eigenvalues: R4 A23 D2 R5 A3 1 0.64344 0.25517 0.25354 0.22942 -0.22367 D10 A7 D12 D11 D5 1 -0.20410 -0.20030 -0.19489 -0.19311 0.18588 RFO step: Lambda0=2.266426913D-02 Lambda=-8.22661524D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.648 Iteration 1 RMS(Cart)= 0.08594902 RMS(Int)= 0.00725471 Iteration 2 RMS(Cart)= 0.00741268 RMS(Int)= 0.00017030 Iteration 3 RMS(Cart)= 0.00005245 RMS(Int)= 0.00016357 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61181 0.00447 0.00000 -0.04741 -0.04741 2.56440 R2 2.52914 0.01005 0.00000 -0.03336 -0.03336 2.49578 R3 2.84778 0.00106 0.00000 -0.01254 -0.01254 2.83525 R4 3.43196 -0.01891 0.00000 0.23695 0.23695 3.66891 R5 1.92096 -0.01115 0.00000 0.07500 0.07500 1.99596 R6 1.87967 0.00128 0.00000 0.00281 0.00281 1.88248 R7 2.76597 0.00237 0.00000 0.00844 0.00844 2.77441 R8 2.02944 0.00036 0.00000 0.00032 0.00032 2.02975 R9 2.03796 -0.00012 0.00000 0.00043 0.00043 2.03838 R10 2.05315 -0.00004 0.00000 -0.00077 -0.00077 2.05238 R11 2.04066 0.00025 0.00000 -0.00107 -0.00107 2.03960 R12 2.04239 -0.00002 0.00000 -0.00110 -0.00110 2.04129 R13 2.04238 -0.00007 0.00000 -0.00281 -0.00281 2.03957 R14 1.83438 0.00063 0.00000 -0.00067 -0.00067 1.83371 A1 2.03232 0.00052 0.00000 0.00749 0.00737 2.03969 A2 2.13303 -0.00654 0.00000 -0.00325 -0.00402 2.12901 A3 1.50203 0.01009 0.00000 -0.07267 -0.07264 1.42939 A4 2.07080 0.00116 0.00000 0.01114 0.01072 2.08152 A5 1.89370 -0.00373 0.00000 0.02445 0.02437 1.91808 A6 1.60967 0.00716 0.00000 -0.00041 -0.00062 1.60905 A7 1.65234 0.01688 0.00000 -0.04992 -0.04992 1.60243 A8 2.07725 -0.00188 0.00000 0.00568 0.00542 2.08267 A9 2.10583 0.00357 0.00000 0.00554 0.00527 2.11110 A10 2.06868 -0.00132 0.00000 -0.00120 -0.00149 2.06719 A11 1.88392 0.00009 0.00000 0.00292 0.00290 1.88683 A12 1.91126 -0.00087 0.00000 0.01111 0.01113 1.92239 A13 1.93213 0.00115 0.00000 -0.01620 -0.01618 1.91595 A14 1.91627 -0.00038 0.00000 -0.00718 -0.00720 1.90906 A15 1.91273 -0.00008 0.00000 0.00402 0.00401 1.91674 A16 1.90742 0.00008 0.00000 0.00523 0.00528 1.91271 A17 1.93397 0.00076 0.00000 -0.00264 -0.00266 1.93131 A18 1.89361 0.00012 0.00000 -0.00256 -0.00257 1.89103 A19 1.92789 -0.00003 0.00000 -0.01419 -0.01422 1.91367 A20 1.90751 -0.00039 0.00000 0.00521 0.00521 1.91272 A21 1.89569 0.00008 0.00000 0.00631 0.00627 1.90196 A22 1.90493 -0.00057 0.00000 0.00820 0.00817 1.91310 A23 2.06365 -0.00697 0.00000 0.11744 0.11744 2.18109 D1 1.76515 0.01055 0.00000 0.15546 0.15560 1.92075 D2 -1.70586 -0.00565 0.00000 0.20985 0.20977 -1.49609 D3 -0.13242 0.00962 0.00000 0.16380 0.16375 0.03134 D4 3.10941 -0.01080 0.00000 -0.00880 -0.00869 3.10072 D5 -0.30274 -0.00946 0.00000 0.03320 0.03342 -0.26932 D6 0.28498 0.00632 0.00000 -0.05835 -0.05843 0.22655 D7 -3.12717 0.00765 0.00000 -0.01634 -0.01632 3.13969 D8 -1.51738 -0.00068 0.00000 -0.07876 -0.07895 -1.59633 D9 1.35366 0.00066 0.00000 -0.03676 -0.03684 1.31682 D10 0.59055 0.01153 0.00000 -0.04349 -0.04344 0.54711 D11 2.67611 0.01062 0.00000 -0.04407 -0.04399 2.63211 D12 -1.50285 0.01089 0.00000 -0.04064 -0.04060 -1.54345 D13 -2.88739 -0.00517 0.00000 0.01130 0.01129 -2.87610 D14 -0.80184 -0.00607 0.00000 0.01073 0.01074 -0.79110 D15 1.30239 -0.00581 0.00000 0.01415 0.01413 1.31652 D16 -0.92344 -0.00487 0.00000 0.04267 0.04262 -0.88082 D17 1.16211 -0.00578 0.00000 0.04210 0.04207 1.20418 D18 -3.01684 -0.00551 0.00000 0.04552 0.04546 -2.97138 D19 2.21174 0.00466 0.00000 -0.06680 -0.06737 2.14437 D20 0.17681 0.00103 0.00000 -0.05225 -0.05206 0.12475 D21 -1.93961 -0.00227 0.00000 -0.07023 -0.06985 -2.00947 D22 1.37015 -0.00104 0.00000 -0.04489 -0.04484 1.32531 D23 -2.81885 -0.00098 0.00000 -0.04169 -0.04167 -2.86052 D24 -0.73148 -0.00162 0.00000 -0.04172 -0.04169 -0.77317 D25 -2.04069 0.00020 0.00000 -0.00204 -0.00206 -2.04275 D26 0.05350 0.00026 0.00000 0.00115 0.00111 0.05460 D27 2.14086 -0.00038 0.00000 0.00113 0.00109 2.14195 Item Value Threshold Converged? Maximum Force 0.018910 0.000015 NO RMS Force 0.005997 0.000010 NO Maximum Displacement 0.461623 0.000060 NO RMS Displacement 0.090030 0.000040 NO Predicted change in Energy= 7.402585D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.309940 0.261516 -0.298336 2 8 0 -0.226216 -0.844800 -1.079717 3 7 0 0.828636 0.827687 0.058558 4 1 0 0.809244 1.661865 0.602729 5 6 0 -1.591077 1.025575 -0.137254 6 1 0 -2.406425 0.331114 -0.218628 7 1 0 -1.620958 1.500892 0.830579 8 1 0 -1.669950 1.778969 -0.915538 9 6 0 2.103613 0.113189 -0.080733 10 1 0 2.419140 0.095078 -1.112731 11 1 0 2.845923 0.622732 0.516078 12 1 0 1.991144 -0.901417 0.269704 13 8 0 -0.839455 -1.052103 1.029613 14 1 0 -0.395720 -1.192084 1.881142 15 1 0 -0.555752 -1.466861 -0.292291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.357020 0.000000 3 N 1.320710 2.281578 0.000000 4 H 2.006356 3.191578 0.996168 0.000000 5 C 1.500348 2.499877 2.435674 2.591134 0.000000 6 H 2.099154 2.622510 3.284666 3.575759 1.074100 7 H 2.128209 3.331188 2.655133 2.446163 1.078666 8 H 2.129138 2.999248 2.845476 2.909510 1.086071 9 C 2.427878 2.709948 1.468154 2.130940 3.806097 10 H 2.852861 2.807556 2.106736 2.826550 4.230747 11 H 3.279210 3.760087 2.078649 2.288092 4.502898 12 H 2.640089 2.596311 2.094232 2.842218 4.087936 13 O 1.941502 2.206425 2.694269 3.204069 2.498651 14 H 2.621152 2.985971 2.983343 3.351314 3.228128 15 H 1.745781 1.056217 2.702698 3.528909 2.703363 6 7 8 9 10 6 H 0.000000 7 H 1.756751 0.000000 8 H 1.767586 1.768799 0.000000 9 C 4.517405 4.077823 4.208504 0.000000 10 H 4.913371 4.698421 4.426627 1.079308 0.000000 11 H 5.311497 4.563234 4.876425 1.080204 1.764534 12 H 4.593062 4.374123 4.689656 1.079296 1.757074 13 O 2.434500 2.677339 3.533879 3.354463 4.064985 14 H 3.282088 3.139588 4.274604 3.435019 4.306216 15 H 2.581305 3.347098 3.487877 3.100571 3.458722 11 12 13 14 15 11 H 0.000000 12 H 1.764760 0.000000 13 O 4.080540 2.934700 0.000000 14 H 3.957930 2.894536 0.970360 0.000000 15 H 4.073237 2.668754 1.414193 2.196571 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 0.281496 0.302889 0.222935 2 8 0 0.180427 -0.593166 1.237022 3 7 0 -0.847775 0.715620 -0.323579 4 1 0 -0.818244 1.399693 -1.047127 5 6 0 1.545365 1.067949 -0.038528 6 1 0 2.375214 0.451022 0.252064 7 1 0 1.625751 1.305093 -1.087727 8 1 0 1.546777 1.985059 0.543242 9 6 0 -2.105614 -0.006100 -0.094589 10 1 0 -2.489920 0.202275 0.892221 11 1 0 -2.821588 0.314372 -0.837233 12 1 0 -1.936945 -1.067991 -0.188497 13 8 0 0.942202 -1.257857 -0.724150 14 1 0 0.562205 -1.613557 -1.543099 15 1 0 0.582660 -1.365543 0.639329 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6664117 2.8083061 2.4742443 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 270.2746506219 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= 1.18D-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-3553.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997342 0.069458 0.004283 -0.021596 Ang= 8.36 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=4322568. 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) = -321.154927074 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 72 NOA= 25 NOB= 25 NVA= 47 NVB= 47 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4298291. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.92D-14 3.33D-08 XBig12= 1.00D+01 1.29D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.92D-14 3.33D-08 XBig12= 4.40D-01 1.41D-01. 3 vectors produced by pass 2 Test12= 3.92D-14 3.33D-08 XBig12= 6.55D-02 1.13D-01. 3 vectors produced by pass 3 Test12= 3.92D-14 3.33D-08 XBig12= 2.21D-03 1.25D-02. 3 vectors produced by pass 4 Test12= 3.92D-14 3.33D-08 XBig12= 1.80D-04 4.63D-03. 3 vectors produced by pass 5 Test12= 3.92D-14 3.33D-08 XBig12= 9.38D-06 1.02D-03. 3 vectors produced by pass 6 Test12= 3.92D-14 3.33D-08 XBig12= 2.33D-07 1.29D-04. 3 vectors produced by pass 7 Test12= 3.92D-14 3.33D-08 XBig12= 4.22D-09 1.36D-05. 3 vectors produced by pass 8 Test12= 3.92D-14 3.33D-08 XBig12= 6.99D-11 1.79D-06. 3 vectors produced by pass 9 Test12= 3.92D-14 3.33D-08 XBig12= 1.19D-12 2.41D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2628 ScalPx= 1.85D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4298636. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. Will reuse 3 saved solutions. 42 vectors produced by pass 0 Test12= 2.45D-15 2.08D-09 XBig12= 8.19D-02 6.61D-02. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.45D-15 2.08D-09 XBig12= 5.13D-03 2.51D-02. 42 vectors produced by pass 2 Test12= 2.45D-15 2.08D-09 XBig12= 1.02D-04 1.72D-03. 42 vectors produced by pass 3 Test12= 2.45D-15 2.08D-09 XBig12= 6.97D-07 1.85D-04. 42 vectors produced by pass 4 Test12= 2.45D-15 2.08D-09 XBig12= 4.07D-09 8.85D-06. 42 vectors produced by pass 5 Test12= 2.45D-15 2.08D-09 XBig12= 2.17D-11 6.05D-07. 22 vectors produced by pass 6 Test12= 2.45D-15 2.08D-09 XBig12= 9.40D-14 4.83D-08. 2 vectors produced by pass 7 Test12= 2.45D-15 2.08D-09 XBig12= 3.67D-16 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 276 with 42 vectors. Isotropic polarizability for W= 0.000000 41.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.008689315 -0.025514185 0.030223940 2 8 -0.001933569 0.014958310 -0.009980386 3 7 0.006022277 0.005002749 -0.004209603 4 1 -0.000118548 0.001479777 -0.001290059 5 6 0.001043258 0.005721121 -0.011577658 6 1 -0.000328622 -0.000081947 0.000482659 7 1 0.000062884 -0.000372190 0.000177327 8 1 -0.000433023 0.000069537 0.000214890 9 6 0.000384027 0.000448180 -0.000521383 10 1 0.000100609 -0.000374079 -0.000122487 11 1 0.000204480 0.000028235 -0.000238420 12 1 0.000299836 0.000008720 0.000658157 13 8 0.000947697 0.008141855 -0.004230888 14 1 0.000720990 -0.000433375 -0.001995527 15 1 0.001717018 -0.009082710 0.002409438 ------------------------------------------------------------------- Cartesian Forces: Max 0.030223940 RMS 0.007304494 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011810528 RMS 0.003069178 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.11780 0.00018 0.00191 0.00216 0.00879 Eigenvalues --- 0.01262 0.03019 0.04111 0.05232 0.05467 Eigenvalues --- 0.06522 0.07478 0.07576 0.10363 0.14347 Eigenvalues --- 0.14567 0.15208 0.15410 0.16501 0.18362 Eigenvalues --- 0.19584 0.20231 0.21192 0.21613 0.24793 Eigenvalues --- 0.31748 0.34364 0.35684 0.37075 0.37818 Eigenvalues --- 0.38045 0.38737 0.38960 0.40267 0.41089 Eigenvalues --- 0.51490 0.52390 0.60292 0.66356 Eigenvectors required to have negative eigenvalues: R4 R5 A23 A7 A3 1 0.53546 0.51290 0.26459 -0.23053 -0.22981 R1 D10 D5 D12 D11 1 -0.18791 -0.16684 0.16075 -0.15756 -0.15579 RFO step: Lambda0=1.053789104D-03 Lambda=-5.40969944D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07602256 RMS(Int)= 0.00314678 Iteration 2 RMS(Cart)= 0.00368898 RMS(Int)= 0.00052013 Iteration 3 RMS(Cart)= 0.00000681 RMS(Int)= 0.00052008 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56440 -0.00044 0.00000 -0.03843 -0.03843 2.52596 R2 2.49578 0.00722 0.00000 0.01417 0.01417 2.50996 R3 2.83525 0.00127 0.00000 -0.00114 -0.00114 2.83410 R4 3.66891 -0.00993 0.00000 -0.01389 -0.01389 3.65502 R5 1.99596 0.00661 0.00000 0.15220 0.15220 2.14816 R6 1.88248 0.00054 0.00000 0.00085 0.00085 1.88333 R7 2.77441 0.00083 0.00000 -0.00121 -0.00121 2.77320 R8 2.02975 0.00027 0.00000 0.00264 0.00264 2.03240 R9 2.03838 -0.00001 0.00000 0.00312 0.00312 2.04150 R10 2.05238 -0.00007 0.00000 -0.00312 -0.00312 2.04926 R11 2.03960 0.00015 0.00000 0.00008 0.00008 2.03967 R12 2.04129 0.00002 0.00000 0.00002 0.00002 2.04131 R13 2.03957 0.00017 0.00000 0.00209 0.00209 2.04166 R14 1.83371 -0.00136 0.00000 -0.00507 -0.00507 1.82865 A1 2.03969 0.00001 0.00000 0.01185 0.01032 2.05001 A2 2.12901 -0.00203 0.00000 -0.02221 -0.02335 2.10567 A3 1.42939 0.00349 0.00000 -0.01331 -0.01247 1.41692 A4 2.08152 0.00000 0.00000 -0.01468 -0.01698 2.06455 A5 1.91808 0.00188 0.00000 0.03416 0.03393 1.95201 A6 1.60905 0.00153 0.00000 0.06457 0.06485 1.67390 A7 1.60243 0.01181 0.00000 -0.05348 -0.05348 1.54895 A8 2.08267 -0.00055 0.00000 0.00624 0.00551 2.08818 A9 2.11110 0.00110 0.00000 0.00115 0.00042 2.11152 A10 2.06719 -0.00038 0.00000 0.00652 0.00579 2.07298 A11 1.88683 0.00022 0.00000 -0.00024 -0.00027 1.88656 A12 1.92239 -0.00060 0.00000 0.01153 0.01153 1.93392 A13 1.91595 0.00086 0.00000 -0.01093 -0.01093 1.90502 A14 1.90906 -0.00022 0.00000 -0.00210 -0.00212 1.90694 A15 1.91674 -0.00023 0.00000 0.00003 0.00000 1.91675 A16 1.91271 -0.00003 0.00000 0.00171 0.00174 1.91444 A17 1.93131 0.00036 0.00000 -0.00093 -0.00093 1.93038 A18 1.89103 0.00012 0.00000 0.00152 0.00151 1.89255 A19 1.91367 0.00010 0.00000 0.00751 0.00751 1.92118 A20 1.91272 -0.00021 0.00000 0.00144 0.00144 1.91416 A21 1.90196 -0.00006 0.00000 -0.00442 -0.00442 1.89755 A22 1.91310 -0.00032 0.00000 -0.00513 -0.00514 1.90796 A23 2.18109 -0.00110 0.00000 0.03904 0.03904 2.22012 D1 1.92075 0.00164 0.00000 -0.03136 -0.03113 1.88961 D2 -1.49609 -0.00654 0.00000 -0.13565 -0.13590 -1.63199 D3 0.03134 -0.00217 0.00000 -0.06339 -0.06336 -0.03203 D4 3.10072 -0.00551 0.00000 -0.07050 -0.07098 3.02974 D5 -0.26932 -0.00468 0.00000 0.00078 0.00033 -0.26899 D6 0.22655 0.00277 0.00000 0.03223 0.03245 0.25900 D7 3.13969 0.00360 0.00000 0.10351 0.10377 -3.03972 D8 -1.59633 -0.00042 0.00000 -0.06434 -0.06413 -1.66046 D9 1.31682 0.00041 0.00000 0.00695 0.00718 1.32400 D10 0.54711 0.00483 0.00000 0.05606 0.05531 0.60243 D11 2.63211 0.00435 0.00000 0.06009 0.05935 2.69146 D12 -1.54345 0.00448 0.00000 0.06254 0.06177 -1.48168 D13 -2.87610 -0.00354 0.00000 -0.04666 -0.04617 -2.92227 D14 -0.79110 -0.00402 0.00000 -0.04264 -0.04213 -0.83323 D15 1.31652 -0.00389 0.00000 -0.04019 -0.03971 1.27681 D16 -0.88082 -0.00035 0.00000 0.03026 0.03052 -0.85030 D17 1.20418 -0.00083 0.00000 0.03428 0.03456 1.23874 D18 -2.97138 -0.00070 0.00000 0.03673 0.03698 -2.93441 D19 2.14437 0.00042 0.00000 -0.10520 -0.10537 2.03900 D20 0.12475 -0.00079 0.00000 -0.11392 -0.11271 0.01203 D21 -2.00947 -0.00200 0.00000 -0.13636 -0.13740 -2.14686 D22 1.32531 -0.00073 0.00000 -0.08897 -0.08899 1.23632 D23 -2.86052 -0.00069 0.00000 -0.08681 -0.08683 -2.94735 D24 -0.77317 -0.00095 0.00000 -0.08774 -0.08775 -0.86092 D25 -2.04275 0.00007 0.00000 -0.01833 -0.01832 -2.06106 D26 0.05460 0.00011 0.00000 -0.01617 -0.01616 0.03845 D27 2.14195 -0.00015 0.00000 -0.01710 -0.01708 2.12487 Item Value Threshold Converged? Maximum Force 0.011811 0.000015 NO RMS Force 0.003069 0.000010 NO Maximum Displacement 0.340259 0.000060 NO RMS Displacement 0.075896 0.000040 NO Predicted change in Energy=-2.600806D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321627 0.245700 -0.249167 2 8 0 -0.254377 -0.821917 -1.050659 3 7 0 0.822781 0.822219 0.100263 4 1 0 0.807860 1.674544 0.616561 5 6 0 -1.581929 1.053243 -0.155662 6 1 0 -2.416599 0.382623 -0.257113 7 1 0 -1.644303 1.558192 0.797345 8 1 0 -1.597068 1.783115 -0.957550 9 6 0 2.104351 0.132280 -0.087255 10 1 0 2.352564 0.070474 -1.135856 11 1 0 2.870226 0.686187 0.435710 12 1 0 2.049088 -0.868678 0.315602 13 8 0 -0.860310 -1.111557 1.019149 14 1 0 -0.398598 -1.372142 1.828666 15 1 0 -0.549850 -1.472932 -0.166862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.336682 0.000000 3 N 1.328211 2.277734 0.000000 4 H 2.016635 3.184381 0.996616 0.000000 5 C 1.499743 2.465692 2.429300 2.587166 0.000000 6 H 2.099457 2.599199 3.288547 3.581829 1.075499 7 H 2.137123 3.318423 2.667224 2.461569 1.080318 8 H 2.119481 2.932180 2.810331 2.876333 1.084420 9 C 2.434019 2.720706 1.467515 2.134203 3.800199 10 H 2.822803 2.756767 2.105552 2.833746 4.172152 11 H 3.294087 3.774495 2.079197 2.294103 4.506232 12 H 2.679756 2.678583 2.099841 2.845909 4.135233 13 O 1.934154 2.176040 2.723350 3.272189 2.566568 14 H 2.634526 2.934972 3.048666 3.493856 3.349675 15 H 1.735671 1.136759 2.687599 3.516209 2.728895 6 7 8 9 10 6 H 0.000000 7 H 1.757921 0.000000 8 H 1.767377 1.769881 0.000000 9 C 4.531061 4.107085 4.145259 0.000000 10 H 4.859480 4.682470 4.308657 1.079349 0.000000 11 H 5.340662 4.612174 4.806364 1.080217 1.765473 12 H 4.672913 4.445550 4.684803 1.080401 1.755231 13 O 2.506681 2.791308 3.581797 3.400070 4.045220 14 H 3.391460 3.346978 4.376640 3.492677 4.293999 15 H 2.633624 3.363812 3.510511 3.102874 3.427107 11 12 13 14 15 11 H 0.000000 12 H 1.762469 0.000000 13 O 4.182007 3.003093 0.000000 14 H 4.106367 2.921302 0.967678 0.000000 15 H 4.089230 2.711526 1.278124 2.003789 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 0.284618 0.290953 0.179168 2 8 0 0.223722 -0.540244 1.224214 3 7 0 -0.864435 0.680548 -0.361237 4 1 0 -0.862328 1.372856 -1.078138 5 6 0 1.503233 1.132211 -0.058511 6 1 0 2.364472 0.567775 0.251940 7 1 0 1.599076 1.381728 -1.105240 8 1 0 1.428104 2.041016 0.528341 9 6 0 -2.116539 -0.024823 -0.064103 10 1 0 -2.427412 0.164830 0.951960 11 1 0 -2.876101 0.324684 -0.748045 12 1 0 -1.982159 -1.089092 -0.192708 13 8 0 0.974991 -1.303861 -0.669892 14 1 0 0.580440 -1.792233 -1.406250 15 1 0 0.609381 -1.372601 0.552894 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6260694 2.8317858 2.4321484 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 270.1680026681 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= 1.19D-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-3553.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999808 0.016378 -0.003836 -0.010029 Ang= 2.24 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=4322551. 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) = -321.158151819 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 72 NOA= 25 NOB= 25 NVA= 47 NVB= 47 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4298262. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.92D-14 3.33D-08 XBig12= 9.79D+00 1.30D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.92D-14 3.33D-08 XBig12= 4.82D-01 1.21D-01. 3 vectors produced by pass 2 Test12= 3.92D-14 3.33D-08 XBig12= 6.14D-02 1.08D-01. 3 vectors produced by pass 3 Test12= 3.92D-14 3.33D-08 XBig12= 1.91D-03 1.26D-02. 3 vectors produced by pass 4 Test12= 3.92D-14 3.33D-08 XBig12= 1.54D-04 2.57D-03. 3 vectors produced by pass 5 Test12= 3.92D-14 3.33D-08 XBig12= 7.87D-06 1.07D-03. 3 vectors produced by pass 6 Test12= 3.92D-14 3.33D-08 XBig12= 2.56D-07 1.65D-04. 3 vectors produced by pass 7 Test12= 3.92D-14 3.33D-08 XBig12= 4.52D-09 1.38D-05. 3 vectors produced by pass 8 Test12= 3.92D-14 3.33D-08 XBig12= 7.52D-11 2.21D-06. 3 vectors produced by pass 9 Test12= 3.92D-14 3.33D-08 XBig12= 9.93D-13 2.69D-07. 1 vectors produced by pass 10 Test12= 3.92D-14 3.33D-08 XBig12= 1.27D-14 3.57D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2628 ScalPx= 1.76D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4298607. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. Will reuse 3 saved solutions. 42 vectors produced by pass 0 Test12= 2.45D-15 2.08D-09 XBig12= 8.42D-02 7.53D-02. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.45D-15 2.08D-09 XBig12= 5.09D-03 2.87D-02. 42 vectors produced by pass 2 Test12= 2.45D-15 2.08D-09 XBig12= 9.98D-05 1.80D-03. 42 vectors produced by pass 3 Test12= 2.45D-15 2.08D-09 XBig12= 7.49D-07 1.72D-04. 42 vectors produced by pass 4 Test12= 2.45D-15 2.08D-09 XBig12= 4.26D-09 9.26D-06. 42 vectors produced by pass 5 Test12= 2.45D-15 2.08D-09 XBig12= 2.16D-11 6.25D-07. 23 vectors produced by pass 6 Test12= 2.45D-15 2.08D-09 XBig12= 8.50D-14 3.80D-08. 1 vectors produced by pass 7 Test12= 2.45D-15 2.08D-09 XBig12= 2.26D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.44D-15 Solved reduced A of dimension 276 with 42 vectors. Isotropic polarizability for W= 0.000000 40.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000957236 -0.001329065 -0.003079126 2 8 0.005530725 0.010594054 -0.010227555 3 7 0.000952690 -0.000181237 0.001797548 4 1 0.000002618 0.000135365 -0.000208877 5 6 -0.000443480 0.000658449 -0.000523986 6 1 -0.000084462 0.000119457 0.000103202 7 1 -0.000069389 0.000233740 -0.000157180 8 1 0.000049716 -0.000149993 -0.000174217 9 6 -0.000005334 0.000255984 -0.000446791 10 1 -0.000233904 -0.000251914 -0.000062774 11 1 0.000072403 0.000132983 -0.000207209 12 1 0.000191756 0.000119026 0.000365777 13 8 0.000627628 -0.001808026 0.001934157 14 1 0.000503071 -0.000194828 0.000127412 15 1 -0.006136801 -0.008333994 0.010759620 ------------------------------------------------------------------- Cartesian Forces: Max 0.010759620 RMS 0.003320420 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014733227 RMS 0.001992147 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.18918 0.00019 0.00166 0.00527 0.00815 Eigenvalues --- 0.01327 0.02827 0.03710 0.05227 0.05353 Eigenvalues --- 0.05665 0.06693 0.07432 0.07587 0.13621 Eigenvalues --- 0.14565 0.15306 0.15473 0.17182 0.18264 Eigenvalues --- 0.20137 0.20296 0.21100 0.22758 0.24131 Eigenvalues --- 0.33056 0.36093 0.37306 0.37695 0.37935 Eigenvalues --- 0.38373 0.38843 0.39866 0.40507 0.41779 Eigenvalues --- 0.52207 0.52794 0.58443 0.82903 Eigenvectors required to have negative eigenvalues: R5 R4 R1 A7 A3 1 -0.73030 -0.43070 0.22919 0.21369 0.17724 A23 D5 D10 D4 D12 1 -0.16779 -0.12137 0.11735 -0.11437 0.10915 RFO step: Lambda0=7.290223178D-04 Lambda=-1.90935905D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06529848 RMS(Int)= 0.00325154 Iteration 2 RMS(Cart)= 0.00350556 RMS(Int)= 0.00023531 Iteration 3 RMS(Cart)= 0.00001052 RMS(Int)= 0.00023518 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52596 -0.00215 0.00000 0.01133 0.01133 2.53729 R2 2.50996 0.00126 0.00000 0.01646 0.01646 2.52642 R3 2.83410 0.00088 0.00000 0.00424 0.00424 2.83834 R4 3.65502 0.00244 0.00000 -0.11222 -0.11222 3.54280 R5 2.14816 0.01473 0.00000 0.05274 0.05274 2.20090 R6 1.88333 0.00001 0.00000 -0.00085 -0.00085 1.88248 R7 2.77320 -0.00005 0.00000 -0.00347 -0.00347 2.76973 R8 2.03240 -0.00002 0.00000 0.00106 0.00106 2.03346 R9 2.04150 -0.00003 0.00000 0.00070 0.00070 2.04221 R10 2.04926 0.00003 0.00000 -0.00065 -0.00065 2.04861 R11 2.03967 0.00002 0.00000 -0.00129 -0.00129 2.03838 R12 2.04131 0.00002 0.00000 0.00023 0.00023 2.04155 R13 2.04166 0.00002 0.00000 0.00346 0.00346 2.04512 R14 1.82865 0.00040 0.00000 0.00148 0.00148 1.83013 A1 2.05001 0.00045 0.00000 -0.00725 -0.00792 2.04210 A2 2.10567 -0.00044 0.00000 -0.00918 -0.01041 2.09526 A3 1.41692 -0.00001 0.00000 0.04071 0.04099 1.45791 A4 2.06455 -0.00021 0.00000 -0.00824 -0.00888 2.05567 A5 1.95201 -0.00150 0.00000 -0.01036 -0.01032 1.94169 A6 1.67390 0.00191 0.00000 0.03380 0.03414 1.70804 A7 1.54895 0.00047 0.00000 -0.02847 -0.02847 1.52048 A8 2.08818 -0.00002 0.00000 0.00263 0.00246 2.09064 A9 2.11152 0.00017 0.00000 -0.00304 -0.00320 2.10832 A10 2.07298 -0.00009 0.00000 0.00499 0.00482 2.07781 A11 1.88656 0.00023 0.00000 0.00391 0.00389 1.89045 A12 1.93392 0.00031 0.00000 0.00481 0.00480 1.93872 A13 1.90502 -0.00034 0.00000 -0.00615 -0.00615 1.89887 A14 1.90694 -0.00015 0.00000 0.00121 0.00119 1.90813 A15 1.91675 -0.00003 0.00000 -0.00343 -0.00342 1.91332 A16 1.91444 -0.00003 0.00000 -0.00036 -0.00036 1.91409 A17 1.93038 -0.00014 0.00000 -0.00466 -0.00465 1.92573 A18 1.89255 0.00003 0.00000 -0.00040 -0.00040 1.89214 A19 1.92118 0.00010 0.00000 0.01084 0.01084 1.93202 A20 1.91416 0.00006 0.00000 0.00187 0.00186 1.91602 A21 1.89755 0.00004 0.00000 -0.00282 -0.00281 1.89474 A22 1.90796 -0.00010 0.00000 -0.00484 -0.00485 1.90311 A23 2.22012 -0.00037 0.00000 -0.09915 -0.09915 2.12097 D1 1.88961 0.00136 0.00000 0.02732 0.02729 1.91690 D2 -1.63199 0.00075 0.00000 -0.04581 -0.04563 -1.67762 D3 -0.03203 0.00305 0.00000 0.01897 0.01882 -0.01321 D4 3.02974 -0.00026 0.00000 -0.04252 -0.04251 2.98723 D5 -0.26899 0.00016 0.00000 -0.00807 -0.00807 -0.27706 D6 0.25900 0.00038 0.00000 0.02906 0.02907 0.28807 D7 -3.03972 0.00080 0.00000 0.06351 0.06350 -2.97622 D8 -1.66046 -0.00088 0.00000 -0.00214 -0.00213 -1.66260 D9 1.32400 -0.00046 0.00000 0.03231 0.03230 1.35630 D10 0.60243 0.00055 0.00000 0.07288 0.07272 0.67515 D11 2.69146 0.00069 0.00000 0.07965 0.07951 2.77097 D12 -1.48168 0.00064 0.00000 0.07824 0.07809 -1.40360 D13 -2.92227 0.00007 0.00000 -0.00063 -0.00055 -2.92281 D14 -0.83323 0.00022 0.00000 0.00614 0.00624 -0.82699 D15 1.27681 0.00017 0.00000 0.00472 0.00481 1.28162 D16 -0.85030 -0.00055 0.00000 0.00610 0.00615 -0.84415 D17 1.23874 -0.00040 0.00000 0.01287 0.01294 1.25168 D18 -2.93441 -0.00046 0.00000 0.01146 0.01151 -2.92289 D19 2.03900 0.00022 0.00000 -0.02846 -0.02909 2.00991 D20 0.01203 -0.00023 0.00000 -0.03547 -0.03544 -0.02340 D21 -2.14686 -0.00046 0.00000 -0.04058 -0.03998 -2.18685 D22 1.23632 -0.00053 0.00000 -0.15525 -0.15527 1.08105 D23 -2.94735 -0.00052 0.00000 -0.15603 -0.15604 -3.10340 D24 -0.86092 -0.00056 0.00000 -0.15577 -0.15578 -1.01670 D25 -2.06106 -0.00010 0.00000 -0.12129 -0.12128 -2.18235 D26 0.03845 -0.00010 0.00000 -0.12207 -0.12206 -0.08361 D27 2.12487 -0.00014 0.00000 -0.12181 -0.12179 2.00308 Item Value Threshold Converged? Maximum Force 0.014733 0.000015 NO RMS Force 0.001992 0.000010 NO Maximum Displacement 0.195773 0.000060 NO RMS Displacement 0.065450 0.000040 NO Predicted change in Energy=-7.568748D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335529 0.226632 -0.218689 2 8 0 -0.252597 -0.798554 -1.081762 3 7 0 0.813110 0.798543 0.156691 4 1 0 0.795956 1.641070 0.687914 5 6 0 -1.584748 1.058223 -0.156453 6 1 0 -2.431945 0.404970 -0.272313 7 1 0 -1.659691 1.576978 0.788623 8 1 0 -1.566183 1.777699 -0.967153 9 6 0 2.095439 0.125635 -0.069227 10 1 0 2.261082 -0.020755 -1.124998 11 1 0 2.881447 0.742164 0.342132 12 1 0 2.111948 -0.839969 0.419201 13 8 0 -0.856145 -1.109131 0.989393 14 1 0 -0.315205 -1.332860 1.760918 15 1 0 -0.574729 -1.489295 -0.201104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.342676 0.000000 3 N 1.336923 2.284779 0.000000 4 H 2.025542 3.191078 0.996164 0.000000 5 C 1.501987 2.465450 2.432122 2.592377 0.000000 6 H 2.104671 2.617869 3.296866 3.587384 1.076060 7 H 2.142783 3.334877 2.668341 2.458546 1.080690 8 H 2.116723 2.894084 2.807634 2.887492 1.084078 9 C 2.437651 2.718938 1.465678 2.135056 3.797513 10 H 2.761337 2.631619 2.100143 2.862675 4.110071 11 H 3.305939 3.771408 2.077399 2.297145 4.505040 12 H 2.744938 2.801014 2.107277 2.821276 4.195244 13 O 1.874771 2.179544 2.668150 3.222411 2.557586 14 H 2.520173 2.893135 2.896466 3.351161 3.317428 15 H 1.732609 1.164668 2.699689 3.531051 2.740800 6 7 8 9 10 6 H 0.000000 7 H 1.759422 0.000000 8 H 1.765426 1.769684 0.000000 9 C 4.540537 4.116224 4.116195 0.000000 10 H 4.788822 4.646198 4.231703 1.078666 0.000000 11 H 5.359420 4.638772 4.750577 1.080340 1.766174 12 H 4.761831 4.494816 4.722586 1.082232 1.754395 13 O 2.523401 2.810903 3.558934 3.370040 3.920754 14 H 3.410964 3.349650 4.322371 3.359738 4.085019 15 H 2.653783 3.399814 3.499009 3.123330 3.324457 11 12 13 14 15 11 H 0.000000 12 H 1.761027 0.000000 13 O 4.220881 3.034328 0.000000 14 H 4.066603 2.816774 0.968463 0.000000 15 H 4.149660 2.832779 1.281017 1.985285 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 0.306977 0.255437 0.161221 2 8 0 0.223602 -0.553114 1.229898 3 7 0 -0.844097 0.678083 -0.371472 4 1 0 -0.834033 1.380216 -1.078049 5 6 0 1.527797 1.105709 -0.045179 6 1 0 2.391711 0.532604 0.243108 7 1 0 1.624412 1.402473 -1.079823 8 1 0 1.449761 1.986911 0.581415 9 6 0 -2.110461 0.017511 -0.042565 10 1 0 -2.315371 0.104118 1.012912 11 1 0 -2.899495 0.491375 -0.608261 12 1 0 -2.072448 -1.032710 -0.301057 13 8 0 0.924711 -1.292853 -0.696665 14 1 0 0.425056 -1.707032 -1.415498 15 1 0 0.606699 -1.408748 0.538828 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6605625 2.8389403 2.4659532 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 270.7174394497 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= 1.20D-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-3553.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 -0.009507 -0.005249 0.010635 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=4322621. 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) = -321.158914358 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 72 NOA= 25 NOB= 25 NVA= 47 NVB= 47 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4298353. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.92D-14 3.33D-08 XBig12= 9.77D+00 1.30D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.92D-14 3.33D-08 XBig12= 4.91D-01 1.27D-01. 3 vectors produced by pass 2 Test12= 3.92D-14 3.33D-08 XBig12= 5.74D-02 1.04D-01. 3 vectors produced by pass 3 Test12= 3.92D-14 3.33D-08 XBig12= 1.74D-03 1.26D-02. 3 vectors produced by pass 4 Test12= 3.92D-14 3.33D-08 XBig12= 1.43D-04 2.88D-03. 3 vectors produced by pass 5 Test12= 3.92D-14 3.33D-08 XBig12= 8.83D-06 1.12D-03. 3 vectors produced by pass 6 Test12= 3.92D-14 3.33D-08 XBig12= 2.79D-07 1.60D-04. 3 vectors produced by pass 7 Test12= 3.92D-14 3.33D-08 XBig12= 4.56D-09 1.17D-05. 3 vectors produced by pass 8 Test12= 3.92D-14 3.33D-08 XBig12= 6.50D-11 2.03D-06. 3 vectors produced by pass 9 Test12= 3.92D-14 3.33D-08 XBig12= 1.02D-12 2.89D-07. InvSVY: IOpt=1 It= 1 EMax= 2.62D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2628 ScalPx= 1.70D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4298698. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. Will reuse 3 saved solutions. 42 vectors produced by pass 0 Test12= 2.45D-15 2.08D-09 XBig12= 8.51D-02 7.62D-02. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.45D-15 2.08D-09 XBig12= 4.94D-03 2.88D-02. 42 vectors produced by pass 2 Test12= 2.45D-15 2.08D-09 XBig12= 9.63D-05 1.66D-03. 42 vectors produced by pass 3 Test12= 2.45D-15 2.08D-09 XBig12= 6.82D-07 1.18D-04. 42 vectors produced by pass 4 Test12= 2.45D-15 2.08D-09 XBig12= 3.88D-09 9.04D-06. 42 vectors produced by pass 5 Test12= 2.45D-15 2.08D-09 XBig12= 1.95D-11 5.99D-07. 24 vectors produced by pass 6 Test12= 2.45D-15 2.08D-09 XBig12= 7.44D-14 3.53D-08. 1 vectors produced by pass 7 Test12= 2.45D-15 2.08D-09 XBig12= 2.66D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.00D-15 Solved reduced A of dimension 277 with 42 vectors. Isotropic polarizability for W= 0.000000 40.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000825314 -0.000149879 0.000084010 2 8 0.000134887 0.000162580 -0.000773430 3 7 0.000612321 0.000108240 0.000358421 4 1 -0.000017072 -0.000126337 0.000253293 5 6 -0.000015370 0.000145678 -0.000239628 6 1 -0.000037673 -0.000001566 0.000096765 7 1 0.000034499 0.000049549 -0.000030424 8 1 -0.000023668 -0.000071237 -0.000041017 9 6 0.000272050 0.000214299 0.000011247 10 1 -0.000266888 -0.000111475 0.000025392 11 1 0.000122323 0.000081589 -0.000211963 12 1 0.000185612 0.000105527 0.000260648 13 8 0.000229312 0.000565248 0.000013237 14 1 -0.000046003 -0.000252343 -0.000065108 15 1 -0.000359014 -0.000719872 0.000258558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825314 RMS 0.000282499 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001092424 RMS 0.000278046 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.22377 0.00037 0.00185 0.00631 0.00733 Eigenvalues --- 0.01295 0.02908 0.04075 0.05193 0.05400 Eigenvalues --- 0.06627 0.06773 0.07444 0.07610 0.13288 Eigenvalues --- 0.14521 0.15323 0.15444 0.17355 0.18136 Eigenvalues --- 0.19990 0.20348 0.21096 0.23096 0.24302 Eigenvalues --- 0.32693 0.36578 0.37256 0.37350 0.38037 Eigenvalues --- 0.38286 0.38813 0.39257 0.39874 0.41302 Eigenvalues --- 0.52331 0.52904 0.56464 0.80829 Eigenvectors required to have negative eigenvalues: R5 R4 A7 R1 A3 1 0.74457 0.41396 -0.24768 -0.23081 -0.17077 A23 D5 D10 D4 D12 1 0.13595 0.11483 -0.11112 0.10949 -0.10286 RFO step: Lambda0=1.648136014D-08 Lambda=-4.75389546D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07499839 RMS(Int)= 0.02848417 Iteration 2 RMS(Cart)= 0.03519760 RMS(Int)= 0.00126214 Iteration 3 RMS(Cart)= 0.00131039 RMS(Int)= 0.00004097 Iteration 4 RMS(Cart)= 0.00000136 RMS(Int)= 0.00004095 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53729 0.00074 0.00000 0.00142 0.00142 2.53871 R2 2.52642 0.00109 0.00000 0.00448 0.00448 2.53090 R3 2.83834 0.00009 0.00000 0.00048 0.00048 2.83883 R4 3.54280 -0.00031 0.00000 -0.01492 -0.01492 3.52789 R5 2.20090 0.00072 0.00000 0.01078 0.01078 2.21169 R6 1.88248 0.00003 0.00000 0.00036 0.00036 1.88283 R7 2.76973 0.00013 0.00000 -0.00118 -0.00118 2.76855 R8 2.03346 0.00002 0.00000 0.00007 0.00007 2.03353 R9 2.04221 -0.00001 0.00000 0.00034 0.00034 2.04255 R10 2.04861 -0.00002 0.00000 -0.00033 -0.00033 2.04828 R11 2.03838 -0.00005 0.00000 -0.00337 -0.00337 2.03502 R12 2.04155 0.00005 0.00000 -0.00010 -0.00010 2.04145 R13 2.04512 0.00003 0.00000 0.00506 0.00506 2.05018 R14 1.83013 -0.00002 0.00000 -0.00018 -0.00018 1.82995 A1 2.04210 0.00030 0.00000 0.00295 0.00292 2.04502 A2 2.09526 -0.00020 0.00000 -0.00459 -0.00461 2.09065 A3 1.45791 0.00007 0.00000 0.00401 0.00403 1.46193 A4 2.05567 -0.00018 0.00000 -0.00305 -0.00307 2.05260 A5 1.94169 -0.00002 0.00000 0.00073 0.00072 1.94241 A6 1.70804 0.00012 0.00000 0.00537 0.00539 1.71343 A7 1.52048 0.00088 0.00000 -0.00451 -0.00451 1.51597 A8 2.09064 -0.00028 0.00000 -0.00406 -0.00424 2.08640 A9 2.10832 0.00063 0.00000 0.00297 0.00279 2.11111 A10 2.07781 -0.00033 0.00000 -0.00258 -0.00276 2.07505 A11 1.89045 0.00005 0.00000 0.00053 0.00053 1.89098 A12 1.93872 -0.00001 0.00000 0.00162 0.00162 1.94035 A13 1.89887 -0.00003 0.00000 -0.00199 -0.00199 1.89688 A14 1.90813 -0.00002 0.00000 0.00003 0.00003 1.90816 A15 1.91332 0.00000 0.00000 0.00015 0.00015 1.91348 A16 1.91409 0.00001 0.00000 -0.00035 -0.00035 1.91374 A17 1.92573 -0.00030 0.00000 -0.01893 -0.01892 1.90681 A18 1.89214 0.00015 0.00000 0.00204 0.00201 1.89416 A19 1.93202 0.00014 0.00000 0.01252 0.01253 1.94455 A20 1.91602 0.00003 0.00000 0.00423 0.00420 1.92022 A21 1.89474 0.00009 0.00000 0.00246 0.00251 1.89725 A22 1.90311 -0.00010 0.00000 -0.00217 -0.00221 1.90091 A23 2.12097 0.00034 0.00000 0.00326 0.00326 2.12423 D1 1.91690 0.00022 0.00000 0.00297 0.00299 1.91989 D2 -1.67762 0.00000 0.00000 -0.00884 -0.00884 -1.68646 D3 -0.01321 0.00019 0.00000 -0.00007 -0.00008 -0.01328 D4 2.98723 -0.00018 0.00000 0.02582 0.02580 3.01303 D5 -0.27706 -0.00004 0.00000 -0.00935 -0.00936 -0.28641 D6 0.28807 0.00005 0.00000 0.03782 0.03782 0.32589 D7 -2.97622 0.00019 0.00000 0.00264 0.00266 -2.97356 D8 -1.66260 0.00002 0.00000 0.03227 0.03226 -1.63033 D9 1.35630 0.00016 0.00000 -0.00291 -0.00289 1.35341 D10 0.67515 0.00013 0.00000 0.02822 0.02820 0.70335 D11 2.77097 0.00013 0.00000 0.02958 0.02956 2.80053 D12 -1.40360 0.00013 0.00000 0.02886 0.02885 -1.37475 D13 -2.92281 0.00003 0.00000 0.01783 0.01784 -2.90497 D14 -0.82699 0.00003 0.00000 0.01919 0.01920 -0.80779 D15 1.28162 0.00002 0.00000 0.01847 0.01849 1.30011 D16 -0.84415 0.00001 0.00000 0.02099 0.02099 -0.82315 D17 1.25168 0.00000 0.00000 0.02235 0.02235 1.27403 D18 -2.92289 0.00000 0.00000 0.02163 0.02164 -2.90126 D19 2.00991 0.00009 0.00000 -0.00649 -0.00650 2.00341 D20 -0.02340 -0.00026 0.00000 -0.01123 -0.01123 -0.03463 D21 -2.18685 -0.00011 0.00000 -0.01103 -0.01103 -2.19787 D22 1.08105 -0.00031 0.00000 -0.26974 -0.26977 0.81128 D23 -3.10340 -0.00036 0.00000 -0.27468 -0.27468 2.90511 D24 -1.01670 -0.00031 0.00000 -0.26859 -0.26855 -1.28525 D25 -2.18235 -0.00016 0.00000 -0.30477 -0.30481 -2.48716 D26 -0.08361 -0.00021 0.00000 -0.30971 -0.30972 -0.39333 D27 2.00308 -0.00017 0.00000 -0.30361 -0.30358 1.69950 Item Value Threshold Converged? Maximum Force 0.001092 0.000015 NO RMS Force 0.000278 0.000010 NO Maximum Displacement 0.397848 0.000060 NO RMS Displacement 0.107835 0.000040 NO Predicted change in Energy=-3.591509D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334150 0.233081 -0.220254 2 8 0 -0.248871 -0.761978 -1.118798 3 7 0 0.813700 0.793050 0.182964 4 1 0 0.788135 1.603679 0.761708 5 6 0 -1.579504 1.070258 -0.149833 6 1 0 -2.430220 0.422870 -0.272938 7 1 0 -1.653232 1.581257 0.799758 8 1 0 -1.555381 1.796823 -0.953804 9 6 0 2.098380 0.127087 -0.046103 10 1 0 2.139786 -0.224346 -1.063186 11 1 0 2.890816 0.839469 0.131600 12 1 0 2.230248 -0.719050 0.620000 13 8 0 -0.865988 -1.131628 0.937305 14 1 0 -0.330398 -1.387701 1.702362 15 1 0 -0.581112 -1.481521 -0.257609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.343427 0.000000 3 N 1.339295 2.289488 0.000000 4 H 2.025417 3.194999 0.996352 0.000000 5 C 1.502242 2.463041 2.432082 2.592520 0.000000 6 H 2.105304 2.622523 3.296649 3.580868 1.076097 7 H 2.144290 3.338239 2.662228 2.441766 1.080869 8 H 2.115369 2.877786 2.812889 2.910731 1.083904 9 C 2.441059 2.729598 1.465053 2.132985 3.798311 10 H 2.653325 2.449045 2.084823 2.915283 4.042689 11 H 3.300290 3.739754 2.078269 2.324289 4.485112 12 H 2.861595 3.028415 2.117559 2.737671 4.278841 13 O 1.866877 2.178311 2.663601 3.201385 2.557202 14 H 2.514638 2.890869 2.893649 3.329309 3.321514 15 H 1.732699 1.170373 2.704307 3.525947 2.742258 6 7 8 9 10 6 H 0.000000 7 H 1.759616 0.000000 8 H 1.765409 1.769469 0.000000 9 C 4.543915 4.111530 4.118484 0.000000 10 H 4.682770 4.595405 4.213234 1.076884 0.000000 11 H 5.352628 4.652424 4.675820 1.080287 1.767275 12 H 4.880706 4.517205 4.810142 1.084911 1.756711 13 O 2.515547 2.828148 3.553503 3.367334 3.722876 14 H 3.404295 3.373321 4.324002 3.354203 3.886317 15 H 2.654457 3.412928 3.490190 3.132417 3.103664 11 12 13 14 15 11 H 0.000000 12 H 1.761779 0.000000 13 O 4.318328 3.139679 0.000000 14 H 4.219455 2.859285 0.968370 0.000000 15 H 4.194372 3.042254 1.277262 1.978167 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 0.309336 0.251106 0.158956 2 8 0 0.234052 -0.553799 1.231923 3 7 0 -0.845751 0.677796 -0.367750 4 1 0 -0.832370 1.361479 -1.092399 5 6 0 1.526922 1.106197 -0.048495 6 1 0 2.395588 0.528148 0.214681 7 1 0 1.608493 1.426234 -1.077669 8 1 0 1.456684 1.973126 0.598303 9 6 0 -2.112677 0.019737 -0.038755 10 1 0 -2.169183 -0.129565 1.026231 11 1 0 -2.923874 0.653182 -0.366970 12 1 0 -2.197890 -0.943748 -0.530148 13 8 0 0.917944 -1.290278 -0.700673 14 1 0 0.411948 -1.710007 -1.411684 15 1 0 0.613405 -1.413041 0.533662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6603779 2.8367418 2.4671688 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 270.7162509925 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= 1.20D-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-3553.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.006066 -0.003777 0.001046 Ang= -0.83 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=4322566. 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) = -321.159285289 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 72 NOA= 25 NOB= 25 NVA= 47 NVB= 47 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4298287. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.92D-14 3.33D-08 XBig12= 9.79D+00 1.31D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.92D-14 3.33D-08 XBig12= 4.90D-01 1.28D-01. 3 vectors produced by pass 2 Test12= 3.92D-14 3.33D-08 XBig12= 5.58D-02 1.02D-01. 3 vectors produced by pass 3 Test12= 3.92D-14 3.33D-08 XBig12= 1.68D-03 1.24D-02. 3 vectors produced by pass 4 Test12= 3.92D-14 3.33D-08 XBig12= 1.47D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.92D-14 3.33D-08 XBig12= 8.99D-06 1.12D-03. 3 vectors produced by pass 6 Test12= 3.92D-14 3.33D-08 XBig12= 2.83D-07 1.61D-04. 3 vectors produced by pass 7 Test12= 3.92D-14 3.33D-08 XBig12= 4.47D-09 1.18D-05. 3 vectors produced by pass 8 Test12= 3.92D-14 3.33D-08 XBig12= 6.06D-11 1.93D-06. 3 vectors produced by pass 9 Test12= 3.92D-14 3.33D-08 XBig12= 9.51D-13 2.94D-07. InvSVY: IOpt=1 It= 1 EMax= 4.49D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2628 ScalPx= 1.69D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4298632. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. Will reuse 3 saved solutions. 42 vectors produced by pass 0 Test12= 2.45D-15 2.08D-09 XBig12= 8.51D-02 7.67D-02. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.45D-15 2.08D-09 XBig12= 4.95D-03 2.91D-02. 42 vectors produced by pass 2 Test12= 2.45D-15 2.08D-09 XBig12= 9.58D-05 1.73D-03. 42 vectors produced by pass 3 Test12= 2.45D-15 2.08D-09 XBig12= 6.68D-07 1.25D-04. 42 vectors produced by pass 4 Test12= 2.45D-15 2.08D-09 XBig12= 3.95D-09 8.92D-06. 42 vectors produced by pass 5 Test12= 2.45D-15 2.08D-09 XBig12= 2.04D-11 6.07D-07. 24 vectors produced by pass 6 Test12= 2.45D-15 2.08D-09 XBig12= 8.04D-14 4.16D-08. 1 vectors produced by pass 7 Test12= 2.45D-15 2.08D-09 XBig12= 2.99D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 277 with 42 vectors. Isotropic polarizability for W= 0.000000 40.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000045441 0.000226499 -0.000017151 2 8 -0.000541956 -0.000237692 -0.000319927 3 7 0.000064804 -0.000907465 -0.000340505 4 1 0.000055629 -0.000009288 0.000187862 5 6 0.000001943 -0.000041789 -0.000007221 6 1 -0.000009523 0.000006515 0.000013701 7 1 0.000026808 0.000001822 -0.000012511 8 1 0.000006487 -0.000023131 -0.000011158 9 6 0.000756324 0.000527410 0.001031352 10 1 -0.000358994 0.000114713 -0.000172166 11 1 0.000468425 -0.000030611 -0.000304730 12 1 -0.000187032 0.000426838 0.000014928 13 8 -0.000140239 -0.000100560 -0.000153344 14 1 0.000063679 0.000046800 -0.000006324 15 1 -0.000160913 -0.000000061 0.000097193 ------------------------------------------------------------------- Cartesian Forces: Max 0.001031352 RMS 0.000305619 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001546480 RMS 0.000348614 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22587 0.00022 0.00184 0.00627 0.00732 Eigenvalues --- 0.01264 0.02883 0.04124 0.05183 0.05400 Eigenvalues --- 0.06651 0.06889 0.07504 0.07593 0.13283 Eigenvalues --- 0.14419 0.15278 0.15457 0.17627 0.18128 Eigenvalues --- 0.19969 0.20560 0.21067 0.23106 0.25421 Eigenvalues --- 0.32667 0.36259 0.36998 0.37393 0.38136 Eigenvalues --- 0.38253 0.39188 0.39473 0.39866 0.41236 Eigenvalues --- 0.52260 0.52988 0.56394 0.81556 Eigenvectors required to have negative eigenvalues: R5 R4 A7 R1 A3 1 0.74850 0.41194 -0.24736 -0.23073 -0.16824 A23 D5 D10 D4 D12 1 0.13614 0.11357 -0.10933 0.10763 -0.10102 RFO step: Lambda0=2.964063463D-08 Lambda=-3.67913766D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08017915 RMS(Int)= 0.03424412 Iteration 2 RMS(Cart)= 0.04369854 RMS(Int)= 0.00195605 Iteration 3 RMS(Cart)= 0.00201848 RMS(Int)= 0.00002468 Iteration 4 RMS(Cart)= 0.00000307 RMS(Int)= 0.00002456 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53871 0.00028 0.00000 0.00256 0.00256 2.54127 R2 2.53090 0.00086 0.00000 0.00371 0.00371 2.53461 R3 2.83883 -0.00005 0.00000 0.00092 0.00092 2.83975 R4 3.52789 -0.00004 0.00000 -0.00927 -0.00927 3.51862 R5 2.21169 0.00012 0.00000 0.00605 0.00605 2.21773 R6 1.88283 0.00010 0.00000 0.00122 0.00122 1.88405 R7 2.76855 0.00003 0.00000 -0.00185 -0.00185 2.76670 R8 2.03353 0.00000 0.00000 -0.00005 -0.00005 2.03347 R9 2.04255 -0.00001 0.00000 0.00002 0.00002 2.04256 R10 2.04828 -0.00001 0.00000 -0.00014 -0.00014 2.04814 R11 2.03502 0.00011 0.00000 -0.00125 -0.00125 2.03377 R12 2.04145 0.00027 0.00000 0.00131 0.00131 2.04276 R13 2.05018 -0.00035 0.00000 0.00186 0.00186 2.05205 R14 1.82995 0.00002 0.00000 0.00018 0.00018 1.83013 A1 2.04502 0.00082 0.00000 0.01135 0.01131 2.05633 A2 2.09065 -0.00039 0.00000 -0.00687 -0.00686 2.08379 A3 1.46193 -0.00024 0.00000 0.00247 0.00243 1.46437 A4 2.05260 -0.00044 0.00000 -0.00769 -0.00769 2.04491 A5 1.94241 0.00016 0.00000 0.00503 0.00499 1.94741 A6 1.71343 0.00011 0.00000 -0.00021 -0.00018 1.71325 A7 1.51597 -0.00015 0.00000 -0.00468 -0.00468 1.51129 A8 2.08640 -0.00068 0.00000 -0.00993 -0.00993 2.07647 A9 2.11111 0.00155 0.00000 0.01806 0.01805 2.12917 A10 2.07505 -0.00085 0.00000 -0.00912 -0.00912 2.06593 A11 1.89098 0.00003 0.00000 0.00037 0.00037 1.89135 A12 1.94035 -0.00003 0.00000 0.00031 0.00031 1.94065 A13 1.89688 -0.00003 0.00000 -0.00085 -0.00085 1.89604 A14 1.90816 0.00000 0.00000 0.00005 0.00005 1.90821 A15 1.91348 0.00000 0.00000 -0.00015 -0.00015 1.91333 A16 1.91374 0.00002 0.00000 0.00027 0.00027 1.91400 A17 1.90681 -0.00066 0.00000 -0.02759 -0.02757 1.87925 A18 1.89416 0.00076 0.00000 0.01194 0.01190 1.90605 A19 1.94455 -0.00034 0.00000 0.00757 0.00753 1.95207 A20 1.92022 -0.00010 0.00000 0.00027 0.00030 1.92053 A21 1.89725 0.00038 0.00000 0.00753 0.00754 1.90479 A22 1.90091 -0.00004 0.00000 0.00031 0.00021 1.90112 A23 2.12423 -0.00014 0.00000 -0.01299 -0.01299 2.11124 D1 1.91989 0.00018 0.00000 0.00900 0.00903 1.92892 D2 -1.68646 0.00005 0.00000 -0.00029 -0.00031 -1.68677 D3 -0.01328 0.00006 0.00000 0.00120 0.00118 -0.01210 D4 3.01303 -0.00014 0.00000 0.00120 0.00116 3.01419 D5 -0.28641 -0.00007 0.00000 -0.00693 -0.00696 -0.29338 D6 0.32589 -0.00001 0.00000 0.01021 0.01022 0.33611 D7 -2.97356 0.00006 0.00000 0.00208 0.00210 -2.97146 D8 -1.63033 0.00001 0.00000 0.01172 0.01175 -1.61859 D9 1.35341 0.00008 0.00000 0.00359 0.00362 1.35703 D10 0.70335 -0.00014 0.00000 0.00417 0.00415 0.70750 D11 2.80053 -0.00013 0.00000 0.00465 0.00463 2.80516 D12 -1.37475 -0.00014 0.00000 0.00462 0.00460 -1.37016 D13 -2.90497 0.00005 0.00000 -0.00021 -0.00019 -2.90516 D14 -0.80779 0.00006 0.00000 0.00028 0.00030 -0.80749 D15 1.30011 0.00005 0.00000 0.00024 0.00026 1.30037 D16 -0.82315 0.00012 0.00000 0.00225 0.00225 -0.82090 D17 1.27403 0.00013 0.00000 0.00273 0.00273 1.27676 D18 -2.90126 0.00012 0.00000 0.00270 0.00270 -2.89856 D19 2.00341 0.00041 0.00000 -0.01067 -0.01067 1.99275 D20 -0.03463 -0.00040 0.00000 -0.02419 -0.02419 -0.05881 D21 -2.19787 -0.00002 0.00000 -0.01734 -0.01734 -2.21522 D22 0.81128 -0.00023 0.00000 -0.30167 -0.30166 0.50962 D23 2.90511 -0.00028 0.00000 -0.31045 -0.31050 2.59461 D24 -1.28525 -0.00005 0.00000 -0.29773 -0.29768 -1.58293 D25 -2.48716 -0.00014 0.00000 -0.30984 -0.30983 -2.79699 D26 -0.39333 -0.00019 0.00000 -0.31862 -0.31867 -0.71200 D27 1.69950 0.00004 0.00000 -0.30590 -0.30586 1.39365 Item Value Threshold Converged? Maximum Force 0.001546 0.000015 NO RMS Force 0.000349 0.000010 NO Maximum Displacement 0.470865 0.000060 NO RMS Displacement 0.121150 0.000040 NO Predicted change in Energy=-2.889272D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.332954 0.232996 -0.224213 2 8 0 -0.257514 -0.731284 -1.158512 3 7 0 0.814289 0.777689 0.207191 4 1 0 0.775565 1.566573 0.815605 5 6 0 -1.570216 1.081528 -0.138332 6 1 0 -2.427007 0.447763 -0.287238 7 1 0 -1.646118 1.565279 0.825266 8 1 0 -1.531297 1.830771 -0.920514 9 6 0 2.110553 0.135100 -0.017057 10 1 0 2.038724 -0.437091 -0.925736 11 1 0 2.871961 0.895805 -0.117571 12 1 0 2.380036 -0.527131 0.800254 13 8 0 -0.889035 -1.157908 0.881727 14 1 0 -0.347965 -1.444726 1.631996 15 1 0 -0.606813 -1.474012 -0.319692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.344783 0.000000 3 N 1.341256 2.300197 0.000000 4 H 2.021996 3.200709 0.996998 0.000000 5 C 1.502730 2.459724 2.428491 2.578362 0.000000 6 H 2.105980 2.618391 3.295347 3.567137 1.076068 7 H 2.144943 3.337333 2.656297 2.421702 1.080878 8 H 2.115123 2.871113 2.807575 2.899228 1.083830 9 C 2.454226 2.767902 1.464072 2.127119 3.802432 10 H 2.562422 2.326680 2.063602 2.939814 3.993827 11 H 3.274473 3.677580 2.086489 2.390738 4.446106 12 H 2.997939 3.291673 2.122697 2.637832 4.367289 13 O 1.861973 2.177935 2.665117 3.193441 2.553352 14 H 2.502097 2.881687 2.884447 3.316133 3.318120 15 H 1.731471 1.173573 2.714277 3.527751 2.737120 6 7 8 9 10 6 H 0.000000 7 H 1.759629 0.000000 8 H 1.765232 1.769581 0.000000 9 C 4.556337 4.107005 4.117597 0.000000 10 H 4.597107 4.544617 4.229453 1.076224 0.000000 11 H 5.320582 4.663708 4.572479 1.080980 1.767492 12 H 5.024014 4.537479 4.880499 1.085896 1.761716 13 O 2.511975 2.827032 3.548630 3.387803 3.515433 14 H 3.404026 3.375817 4.317924 3.355524 3.640550 15 H 2.647146 3.410040 3.483856 3.172524 2.905402 11 12 13 14 15 11 H 0.000000 12 H 1.763276 0.000000 13 O 4.400162 3.330366 0.000000 14 H 4.348218 2.995958 0.968465 0.000000 15 H 4.214115 3.327481 1.273961 1.968997 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 0.307489 0.245591 0.160060 2 8 0 0.263711 -0.562447 1.234117 3 7 0 -0.857485 0.664912 -0.355667 4 1 0 -0.846259 1.349443 -1.080441 5 6 0 1.508117 1.123617 -0.053860 6 1 0 2.389662 0.559318 0.195875 7 1 0 1.573229 1.452972 -1.081275 8 1 0 1.429053 1.983911 0.600609 9 6 0 -2.127309 0.009206 -0.037699 10 1 0 -2.040478 -0.409543 0.949908 11 1 0 -2.921584 0.742086 -0.060750 12 1 0 -2.359707 -0.784296 -0.741628 13 8 0 0.934037 -1.275899 -0.711403 14 1 0 0.413550 -1.700408 -1.409122 15 1 0 0.653163 -1.411578 0.523780 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6604858 2.8172109 2.4562864 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 270.4713924132 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= 1.20D-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-3553.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.008589 -0.004875 -0.004514 Ang= -1.24 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=4322553. 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) = -321.159560091 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 72 NOA= 25 NOB= 25 NVA= 47 NVB= 47 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4298270. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.92D-14 3.33D-08 XBig12= 9.72D+00 1.35D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.92D-14 3.33D-08 XBig12= 4.99D-01 1.42D-01. 3 vectors produced by pass 2 Test12= 3.92D-14 3.33D-08 XBig12= 5.58D-02 1.00D-01. 3 vectors produced by pass 3 Test12= 3.92D-14 3.33D-08 XBig12= 1.70D-03 1.22D-02. 3 vectors produced by pass 4 Test12= 3.92D-14 3.33D-08 XBig12= 1.52D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.92D-14 3.33D-08 XBig12= 8.88D-06 1.14D-03. 3 vectors produced by pass 6 Test12= 3.92D-14 3.33D-08 XBig12= 2.78D-07 1.65D-04. 3 vectors produced by pass 7 Test12= 3.92D-14 3.33D-08 XBig12= 4.32D-09 1.12D-05. 3 vectors produced by pass 8 Test12= 3.92D-14 3.33D-08 XBig12= 5.89D-11 1.90D-06. 3 vectors produced by pass 9 Test12= 3.92D-14 3.33D-08 XBig12= 9.40D-13 2.91D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2628 ScalPx= 1.69D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4298615. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. Will reuse 3 saved solutions. 42 vectors produced by pass 0 Test12= 2.45D-15 2.08D-09 XBig12= 8.50D-02 7.88D-02. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.45D-15 2.08D-09 XBig12= 5.02D-03 3.02D-02. 42 vectors produced by pass 2 Test12= 2.45D-15 2.08D-09 XBig12= 9.73D-05 1.86D-03. 42 vectors produced by pass 3 Test12= 2.45D-15 2.08D-09 XBig12= 6.21D-07 1.22D-04. 42 vectors produced by pass 4 Test12= 2.45D-15 2.08D-09 XBig12= 3.68D-09 8.57D-06. 42 vectors produced by pass 5 Test12= 2.45D-15 2.08D-09 XBig12= 1.80D-11 5.92D-07. 23 vectors produced by pass 6 Test12= 2.45D-15 2.08D-09 XBig12= 7.23D-14 3.69D-08. 1 vectors produced by pass 7 Test12= 2.45D-15 2.08D-09 XBig12= 2.84D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.44D-15 Solved reduced A of dimension 276 with 42 vectors. Isotropic polarizability for W= 0.000000 40.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000067147 0.000474384 -0.000293150 2 8 0.000242579 -0.000193471 -0.000024172 3 7 -0.000063547 -0.000583288 0.001006872 4 1 -0.000021953 0.000103178 -0.000104711 5 6 -0.000028918 -0.000059202 0.000053135 6 1 -0.000015722 0.000009731 -0.000001817 7 1 0.000000976 -0.000000060 -0.000002845 8 1 0.000024230 -0.000018941 -0.000001698 9 6 0.000025703 -0.000109360 0.000360443 10 1 0.000238513 -0.000018816 -0.000522558 11 1 0.000326478 -0.000143162 -0.000413254 12 1 -0.000492533 0.000604294 -0.000062120 13 8 0.000015948 -0.000125901 0.000004376 14 1 0.000015462 0.000029759 0.000049499 15 1 -0.000200070 0.000030854 -0.000047999 ------------------------------------------------------------------- Cartesian Forces: Max 0.001006872 RMS 0.000268588 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000868317 RMS 0.000193141 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22663 0.00076 0.00188 0.00649 0.00745 Eigenvalues --- 0.01242 0.02894 0.04170 0.05186 0.05412 Eigenvalues --- 0.06754 0.06949 0.07536 0.07708 0.13411 Eigenvalues --- 0.14336 0.15233 0.15466 0.17734 0.18157 Eigenvalues --- 0.19936 0.20723 0.21180 0.22999 0.26341 Eigenvalues --- 0.32683 0.36050 0.36947 0.37420 0.37876 Eigenvalues --- 0.38257 0.39118 0.39810 0.40029 0.41202 Eigenvalues --- 0.52026 0.53014 0.56290 0.82138 Eigenvectors required to have negative eigenvalues: R5 R4 A7 R1 A3 1 0.75097 0.41298 -0.24635 -0.23134 -0.16603 A23 D5 D10 D4 D12 1 0.13103 0.11152 -0.10841 0.10630 -0.10007 RFO step: Lambda0=1.647239289D-11 Lambda=-7.38886163D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04155054 RMS(Int)= 0.00173447 Iteration 2 RMS(Cart)= 0.00181326 RMS(Int)= 0.00003491 Iteration 3 RMS(Cart)= 0.00000249 RMS(Int)= 0.00003486 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54127 0.00017 0.00000 0.00169 0.00169 2.54296 R2 2.53461 0.00004 0.00000 0.00006 0.00006 2.53466 R3 2.83975 -0.00002 0.00000 0.00015 0.00015 2.83990 R4 3.51862 0.00009 0.00000 -0.00033 -0.00033 3.51828 R5 2.21773 0.00001 0.00000 -0.00043 -0.00043 2.21730 R6 1.88405 0.00002 0.00000 0.00007 0.00007 1.88412 R7 2.76670 0.00004 0.00000 -0.00006 -0.00006 2.76664 R8 2.03347 0.00001 0.00000 -0.00006 -0.00006 2.03342 R9 2.04256 0.00000 0.00000 -0.00004 -0.00004 2.04252 R10 2.04814 -0.00001 0.00000 0.00005 0.00005 2.04819 R11 2.03377 0.00044 0.00000 0.00096 0.00096 2.03473 R12 2.04276 0.00017 0.00000 0.00121 0.00121 2.04396 R13 2.05205 -0.00054 0.00000 -0.00193 -0.00193 2.05012 R14 1.83013 0.00004 0.00000 0.00019 0.00019 1.83032 A1 2.05633 -0.00009 0.00000 0.00159 0.00158 2.05791 A2 2.08379 0.00005 0.00000 -0.00069 -0.00069 2.08310 A3 1.46437 -0.00001 0.00000 0.00022 0.00021 1.46458 A4 2.04491 0.00005 0.00000 -0.00089 -0.00089 2.04402 A5 1.94741 -0.00003 0.00000 0.00248 0.00247 1.94988 A6 1.71325 0.00001 0.00000 -0.00262 -0.00262 1.71063 A7 1.51129 0.00000 0.00000 -0.00081 -0.00081 1.51048 A8 2.07647 0.00005 0.00000 -0.00026 -0.00042 2.07604 A9 2.12917 -0.00013 0.00000 0.00460 0.00444 2.13360 A10 2.06593 0.00010 0.00000 0.00036 0.00020 2.06613 A11 1.89135 0.00003 0.00000 0.00059 0.00059 1.89194 A12 1.94065 0.00000 0.00000 -0.00045 -0.00045 1.94021 A13 1.89604 -0.00005 0.00000 -0.00023 -0.00023 1.89580 A14 1.90821 -0.00001 0.00000 -0.00012 -0.00012 1.90809 A15 1.91333 0.00000 0.00000 0.00001 0.00001 1.91333 A16 1.91400 0.00002 0.00000 0.00021 0.00021 1.91421 A17 1.87925 0.00030 0.00000 -0.00461 -0.00461 1.87464 A18 1.90605 0.00061 0.00000 0.00662 0.00663 1.91268 A19 1.95207 -0.00087 0.00000 -0.00376 -0.00376 1.94831 A20 1.92053 -0.00049 0.00000 -0.00557 -0.00556 1.91497 A21 1.90479 0.00033 0.00000 0.00637 0.00637 1.91115 A22 1.90112 0.00011 0.00000 0.00077 0.00078 1.90189 A23 2.11124 -0.00004 0.00000 -0.00807 -0.00807 2.10317 D1 1.92892 0.00013 0.00000 0.00627 0.00627 1.93519 D2 -1.68677 0.00016 0.00000 0.00606 0.00606 -1.68071 D3 -0.01210 0.00017 0.00000 0.00321 0.00321 -0.00889 D4 3.01419 -0.00003 0.00000 -0.01479 -0.01479 2.99941 D5 -0.29338 0.00014 0.00000 0.01853 0.01853 -0.27485 D6 0.33611 -0.00006 0.00000 -0.01461 -0.01461 0.32150 D7 -2.97146 0.00011 0.00000 0.01870 0.01870 -2.95276 D8 -1.61859 -0.00009 0.00000 -0.01244 -0.01244 -1.63102 D9 1.35703 0.00008 0.00000 0.02088 0.02088 1.37790 D10 0.70750 0.00000 0.00000 -0.00175 -0.00175 0.70575 D11 2.80516 0.00001 0.00000 -0.00179 -0.00179 2.80337 D12 -1.37016 0.00000 0.00000 -0.00196 -0.00196 -1.37212 D13 -2.90516 -0.00001 0.00000 -0.00130 -0.00130 -2.90646 D14 -0.80749 0.00001 0.00000 -0.00134 -0.00134 -0.80884 D15 1.30037 0.00000 0.00000 -0.00151 -0.00152 1.29886 D16 -0.82090 -0.00001 0.00000 -0.00046 -0.00046 -0.82136 D17 1.27676 0.00001 0.00000 -0.00050 -0.00050 1.27627 D18 -2.89856 0.00000 0.00000 -0.00067 -0.00067 -2.89923 D19 1.99275 -0.00003 0.00000 -0.00725 -0.00725 1.98549 D20 -0.05881 0.00008 0.00000 -0.00926 -0.00926 -0.06808 D21 -2.21522 0.00002 0.00000 -0.00782 -0.00781 -2.22303 D22 0.50962 -0.00010 0.00000 -0.11263 -0.11263 0.39699 D23 2.59461 -0.00018 0.00000 -0.11826 -0.11826 2.47634 D24 -1.58293 -0.00019 0.00000 -0.11525 -0.11526 -1.69819 D25 -2.79699 0.00007 0.00000 -0.07957 -0.07956 -2.87654 D26 -0.71200 -0.00001 0.00000 -0.08519 -0.08519 -0.79719 D27 1.39365 -0.00002 0.00000 -0.08219 -0.08219 1.31146 Item Value Threshold Converged? Maximum Force 0.000868 0.000015 NO RMS Force 0.000193 0.000010 NO Maximum Displacement 0.172209 0.000060 NO RMS Displacement 0.041566 0.000040 NO Predicted change in Energy=-3.925696D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330894 0.231383 -0.220440 2 8 0 -0.253043 -0.723482 -1.165436 3 7 0 0.814580 0.767453 0.226290 4 1 0 0.773287 1.557589 0.832966 5 6 0 -1.565379 1.084113 -0.134778 6 1 0 -2.423839 0.456389 -0.298696 7 1 0 -1.647185 1.556129 0.834117 8 1 0 -1.516279 1.842737 -0.907319 9 6 0 2.115683 0.139603 -0.011104 10 1 0 2.013094 -0.498576 -0.872240 11 1 0 2.856038 0.902970 -0.208700 12 1 0 2.436328 -0.450543 0.840877 13 8 0 -0.906149 -1.167740 0.864835 14 1 0 -0.365620 -1.464954 1.611567 15 1 0 -0.618414 -1.471721 -0.338767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.345677 0.000000 3 N 1.341286 2.302087 0.000000 4 H 2.021807 3.201601 0.997034 0.000000 5 C 1.502811 2.460057 2.427930 2.574891 0.000000 6 H 2.106459 2.618337 3.295410 3.565798 1.076039 7 H 2.144683 3.337435 2.655513 2.420473 1.080855 8 H 2.115042 2.871910 2.806102 2.889985 1.083854 9 C 2.457231 2.772771 1.464042 2.127244 3.802316 10 H 2.540072 2.296067 2.060591 2.944939 3.981736 11 H 3.256947 3.636904 2.091682 2.418977 4.425743 12 H 3.041206 3.366378 2.119268 2.607367 4.395535 13 O 1.861796 2.178512 2.667137 3.201397 2.550423 14 H 2.497001 2.876491 2.880192 3.322513 3.314648 15 H 1.731252 1.173346 2.717841 3.533626 2.733248 6 7 8 9 10 6 H 0.000000 7 H 1.759513 0.000000 8 H 1.765232 1.769711 0.000000 9 C 4.559640 4.108542 4.110354 0.000000 10 H 4.574635 4.531127 4.235499 1.076732 0.000000 11 H 5.299493 4.668308 4.526410 1.081619 1.764985 12 H 5.073694 4.549930 4.892691 1.084877 1.765277 13 O 2.508981 2.823038 3.546232 3.407034 3.462252 14 H 3.402489 3.372504 4.313887 3.371132 3.572319 15 H 2.641737 3.406157 3.480667 3.190457 2.855948 11 12 13 14 15 11 H 0.000000 12 H 1.763453 0.000000 13 O 4.426553 3.418640 0.000000 14 H 4.393122 3.077971 0.968564 0.000000 15 H 4.210451 3.430133 1.274304 1.966660 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 0.303915 0.244054 0.159091 2 8 0 0.265064 -0.567599 1.231730 3 7 0 -0.862686 0.652402 -0.361814 4 1 0 -0.855136 1.348099 -1.075975 5 6 0 1.495627 1.136155 -0.046869 6 1 0 2.382504 0.582202 0.206991 7 1 0 1.562396 1.467352 -1.073563 8 1 0 1.402641 1.994626 0.608203 9 6 0 -2.133298 0.001063 -0.038208 10 1 0 -2.006803 -0.500655 0.906054 11 1 0 -2.911988 0.746986 0.046286 12 1 0 -2.417207 -0.720788 -0.796682 13 8 0 0.956597 -1.266167 -0.712414 14 1 0 0.437762 -1.694339 -1.409261 15 1 0 0.673879 -1.407803 0.522034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6674716 2.8075769 2.4501260 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 270.3702838934 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= 1.20D-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-3553.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.003419 0.000412 -0.003754 Ang= -0.58 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=4322539. 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) = -321.159598441 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 72 NOA= 25 NOB= 25 NVA= 47 NVB= 47 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4298251. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.92D-14 3.33D-08 XBig12= 9.66D+00 1.38D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.92D-14 3.33D-08 XBig12= 5.01D-01 1.44D-01. 3 vectors produced by pass 2 Test12= 3.92D-14 3.33D-08 XBig12= 5.74D-02 1.02D-01. 3 vectors produced by pass 3 Test12= 3.92D-14 3.33D-08 XBig12= 1.76D-03 1.24D-02. 3 vectors produced by pass 4 Test12= 3.92D-14 3.33D-08 XBig12= 1.51D-04 2.91D-03. 3 vectors produced by pass 5 Test12= 3.92D-14 3.33D-08 XBig12= 8.67D-06 1.15D-03. 3 vectors produced by pass 6 Test12= 3.92D-14 3.33D-08 XBig12= 2.77D-07 1.66D-04. 3 vectors produced by pass 7 Test12= 3.92D-14 3.33D-08 XBig12= 4.51D-09 1.09D-05. 3 vectors produced by pass 8 Test12= 3.92D-14 3.33D-08 XBig12= 5.85D-11 1.89D-06. 3 vectors produced by pass 9 Test12= 3.92D-14 3.33D-08 XBig12= 9.45D-13 2.84D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2628 ScalPx= 1.69D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4298596. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. Will reuse 3 saved solutions. 42 vectors produced by pass 0 Test12= 2.45D-15 2.08D-09 XBig12= 8.48D-02 7.96D-02. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.45D-15 2.08D-09 XBig12= 5.05D-03 3.07D-02. 42 vectors produced by pass 2 Test12= 2.45D-15 2.08D-09 XBig12= 9.84D-05 1.94D-03. 42 vectors produced by pass 3 Test12= 2.45D-15 2.08D-09 XBig12= 6.08D-07 1.21D-04. 42 vectors produced by pass 4 Test12= 2.45D-15 2.08D-09 XBig12= 3.58D-09 8.47D-06. 42 vectors produced by pass 5 Test12= 2.45D-15 2.08D-09 XBig12= 1.71D-11 5.92D-07. 23 vectors produced by pass 6 Test12= 2.45D-15 2.08D-09 XBig12= 6.80D-14 3.67D-08. 1 vectors produced by pass 7 Test12= 2.45D-15 2.08D-09 XBig12= 2.72D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.44D-15 Solved reduced A of dimension 276 with 42 vectors. Isotropic polarizability for W= 0.000000 40.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000050938 0.000032587 -0.000072181 2 8 0.000058706 -0.000010006 0.000045100 3 7 0.000002873 -0.000014210 0.000172090 4 1 -0.000003452 0.000010112 -0.000005479 5 6 -0.000004288 -0.000002609 0.000006042 6 1 -0.000001713 0.000000745 -0.000000854 7 1 -0.000001892 0.000001208 -0.000000109 8 1 0.000000926 -0.000000115 -0.000000511 9 6 -0.000047380 -0.000053075 -0.000068151 10 1 0.000098341 -0.000006242 -0.000036230 11 1 0.000014610 -0.000014109 -0.000039156 12 1 -0.000067177 0.000046278 -0.000000178 13 8 0.000022925 0.000004370 0.000016545 14 1 -0.000006201 -0.000001403 0.000005591 15 1 -0.000015340 0.000006469 -0.000022518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172090 RMS 0.000040958 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000150220 RMS 0.000033050 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22679 0.00099 0.00191 0.00655 0.00756 Eigenvalues --- 0.01242 0.02893 0.04181 0.05190 0.05416 Eigenvalues --- 0.06800 0.06967 0.07529 0.07777 0.13440 Eigenvalues --- 0.14310 0.15203 0.15467 0.17761 0.18179 Eigenvalues --- 0.19934 0.20780 0.21248 0.23008 0.26698 Eigenvalues --- 0.32691 0.36232 0.36891 0.37416 0.37713 Eigenvalues --- 0.38261 0.39036 0.39793 0.40085 0.41269 Eigenvalues --- 0.52013 0.53001 0.56478 0.82014 Eigenvectors required to have negative eigenvalues: R5 R4 A7 R1 A3 1 0.75068 0.41373 -0.24688 -0.23135 -0.16608 A23 D5 D10 D4 D12 1 0.12829 0.11046 -0.10875 0.10609 -0.10036 RFO step: Lambda0=1.422577500D-09 Lambda=-4.72349268D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068364 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54296 -0.00001 0.00000 -0.00004 -0.00004 2.54292 R2 2.53466 -0.00001 0.00000 -0.00002 -0.00002 2.53464 R3 2.83990 0.00001 0.00000 -0.00001 -0.00001 2.83989 R4 3.51828 0.00001 0.00000 0.00017 0.00017 3.51845 R5 2.21730 -0.00002 0.00000 -0.00016 -0.00016 2.21714 R6 1.88412 0.00000 0.00000 -0.00001 -0.00001 1.88411 R7 2.76664 0.00003 0.00000 0.00009 0.00009 2.76673 R8 2.03342 0.00000 0.00000 0.00000 0.00000 2.03342 R9 2.04252 0.00000 0.00000 0.00000 0.00000 2.04252 R10 2.04819 0.00000 0.00000 0.00001 0.00001 2.04820 R11 2.03473 0.00002 0.00000 0.00001 0.00001 2.03474 R12 2.04396 0.00001 0.00000 0.00005 0.00005 2.04402 R13 2.05012 -0.00005 0.00000 -0.00014 -0.00014 2.04998 R14 1.83032 0.00000 0.00000 0.00000 0.00000 1.83032 A1 2.05791 -0.00006 0.00000 -0.00023 -0.00023 2.05768 A2 2.08310 0.00003 0.00000 0.00020 0.00020 2.08329 A3 1.46458 0.00002 0.00000 -0.00002 -0.00002 1.46456 A4 2.04402 0.00003 0.00000 0.00017 0.00017 2.04419 A5 1.94988 -0.00002 0.00000 -0.00009 -0.00009 1.94979 A6 1.71063 0.00000 0.00000 -0.00016 -0.00016 1.71047 A7 1.51048 0.00002 0.00000 0.00007 0.00007 1.51055 A8 2.07604 0.00003 0.00000 0.00022 0.00022 2.07626 A9 2.13360 -0.00007 0.00000 -0.00010 -0.00011 2.13350 A10 2.06613 0.00004 0.00000 0.00013 0.00013 2.06626 A11 1.89194 0.00000 0.00000 0.00003 0.00003 1.89197 A12 1.94021 0.00000 0.00000 -0.00002 -0.00002 1.94019 A13 1.89580 0.00000 0.00000 0.00000 0.00000 1.89581 A14 1.90809 0.00000 0.00000 -0.00001 -0.00001 1.90808 A15 1.91333 0.00000 0.00000 0.00001 0.00001 1.91334 A16 1.91421 0.00000 0.00000 -0.00001 -0.00001 1.91420 A17 1.87464 0.00015 0.00000 0.00075 0.00075 1.87539 A18 1.91268 0.00003 0.00000 0.00006 0.00006 1.91275 A19 1.94831 -0.00012 0.00000 -0.00056 -0.00056 1.94774 A20 1.91497 -0.00008 0.00000 -0.00047 -0.00047 1.91450 A21 1.91115 0.00000 0.00000 0.00014 0.00014 1.91129 A22 1.90189 0.00003 0.00000 0.00007 0.00007 1.90196 A23 2.10317 0.00001 0.00000 -0.00003 -0.00003 2.10314 D1 1.93519 0.00000 0.00000 0.00003 0.00003 1.93523 D2 -1.68071 0.00002 0.00000 0.00037 0.00037 -1.68034 D3 -0.00889 0.00003 0.00000 0.00017 0.00017 -0.00872 D4 2.99941 0.00001 0.00000 -0.00019 -0.00019 2.99921 D5 -0.27485 0.00003 0.00000 0.00198 0.00198 -0.27287 D6 0.32150 0.00000 0.00000 -0.00053 -0.00053 0.32096 D7 -2.95276 0.00002 0.00000 0.00164 0.00164 -2.95112 D8 -1.63102 0.00000 0.00000 -0.00037 -0.00037 -1.63140 D9 1.37790 0.00001 0.00000 0.00180 0.00180 1.37971 D10 0.70575 0.00001 0.00000 -0.00018 -0.00018 0.70557 D11 2.80337 0.00001 0.00000 -0.00019 -0.00019 2.80319 D12 -1.37212 0.00001 0.00000 -0.00021 -0.00021 -1.37233 D13 -2.90646 0.00000 0.00000 0.00005 0.00005 -2.90641 D14 -0.80884 0.00000 0.00000 0.00004 0.00004 -0.80879 D15 1.29886 0.00000 0.00000 0.00002 0.00002 1.29888 D16 -0.82136 -0.00001 0.00000 -0.00010 -0.00010 -0.82145 D17 1.27627 -0.00001 0.00000 -0.00010 -0.00010 1.27617 D18 -2.89923 -0.00001 0.00000 -0.00012 -0.00012 -2.89935 D19 1.98549 -0.00003 0.00000 -0.00017 -0.00017 1.98533 D20 -0.06808 0.00003 0.00000 0.00010 0.00010 -0.06797 D21 -2.22303 0.00000 0.00000 0.00004 0.00004 -2.22299 D22 0.39699 0.00000 0.00000 -0.00096 -0.00096 0.39603 D23 2.47634 0.00000 0.00000 -0.00105 -0.00105 2.47530 D24 -1.69819 -0.00002 0.00000 -0.00128 -0.00128 -1.69947 D25 -2.87654 0.00001 0.00000 0.00121 0.00121 -2.87534 D26 -0.79719 0.00002 0.00000 0.00112 0.00112 -0.79607 D27 1.31146 -0.00001 0.00000 0.00089 0.00089 1.31235 Item Value Threshold Converged? Maximum Force 0.000150 0.000015 NO RMS Force 0.000033 0.000010 NO Maximum Displacement 0.002206 0.000060 NO RMS Displacement 0.000684 0.000040 NO Predicted change in Energy=-2.354633D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330833 0.231251 -0.220088 2 8 0 -0.252490 -0.723744 -1.164881 3 7 0 0.814578 0.766976 0.227188 4 1 0 0.773455 1.557319 0.833597 5 6 0 -1.565279 1.084078 -0.134919 6 1 0 -2.423739 0.456466 -0.299264 7 1 0 -1.647461 1.556017 0.833981 8 1 0 -1.515758 1.842775 -0.907367 9 6 0 2.115787 0.139754 -0.011573 10 1 0 2.013606 -0.498080 -0.873021 11 1 0 2.855770 0.903499 -0.209258 12 1 0 2.436866 -0.450420 0.840131 13 8 0 -0.906910 -1.167751 0.865061 14 1 0 -0.366787 -1.464989 1.612078 15 1 0 -0.618598 -1.471800 -0.338491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.345655 0.000000 3 N 1.341276 2.301898 0.000000 4 H 2.021920 3.201520 0.997029 0.000000 5 C 1.502806 2.460175 2.428043 2.575200 0.000000 6 H 2.106477 2.618494 3.295491 3.566132 1.076039 7 H 2.144662 3.337470 2.655639 2.420917 1.080854 8 H 2.115044 2.872139 2.806247 2.890145 1.083859 9 C 2.457193 2.772090 1.464090 2.127360 3.802264 10 H 2.540598 2.295930 2.061188 2.945367 3.982014 11 H 3.256758 3.636264 2.091791 2.418897 4.425359 12 H 3.041199 3.365622 2.118860 2.607296 4.395744 13 O 1.861886 2.178548 2.667127 3.201660 2.550322 14 H 2.497068 2.876457 2.880140 3.322730 3.314532 15 H 1.731246 1.173262 2.717739 3.533719 2.733159 6 7 8 9 10 6 H 0.000000 7 H 1.759507 0.000000 8 H 1.765240 1.769709 0.000000 9 C 4.559646 4.108869 4.109847 0.000000 10 H 4.574973 4.531731 4.235232 1.076739 0.000000 11 H 5.299165 4.668321 4.525467 1.081647 1.764723 12 H 5.074065 4.550555 4.892415 1.084803 1.765308 13 O 2.508885 2.822817 3.546190 3.408043 3.463928 14 H 3.402391 3.372245 4.313819 3.372628 3.574479 15 H 2.641644 3.406014 3.480650 3.190744 2.856983 11 12 13 14 15 11 H 0.000000 12 H 1.763461 0.000000 13 O 4.427414 3.419944 0.000000 14 H 4.394528 3.079890 0.968564 0.000000 15 H 4.210698 3.430485 1.274405 1.966767 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 0.303743 0.244079 0.159017 2 8 0 0.264318 -0.567736 1.231485 3 7 0 -0.862732 0.651684 -0.362725 4 1 0 -0.855346 1.347596 -1.076670 5 6 0 1.495228 1.136658 -0.046153 6 1 0 2.382171 0.583121 0.208385 7 1 0 1.562583 1.467784 -1.072830 8 1 0 1.401400 1.995161 0.608766 9 6 0 -2.133413 0.000826 -0.038203 10 1 0 -2.007481 -0.500465 0.906368 11 1 0 -2.911974 0.746949 0.046079 12 1 0 -2.417344 -0.721132 -0.796462 13 8 0 0.957894 -1.265813 -0.712148 14 1 0 0.439784 -1.694189 -1.409409 15 1 0 0.674286 -1.407593 0.522183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6680791 2.8072568 2.4499191 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 270.3678157508 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= 1.20D-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-3553.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000172 -0.000153 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4322539. 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) = -321.159598677 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 72 NOA= 25 NOB= 25 NVA= 47 NVB= 47 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4298251. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.92D-14 3.33D-08 XBig12= 9.66D+00 1.38D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.92D-14 3.33D-08 XBig12= 5.01D-01 1.44D-01. 3 vectors produced by pass 2 Test12= 3.92D-14 3.33D-08 XBig12= 5.75D-02 1.02D-01. 3 vectors produced by pass 3 Test12= 3.92D-14 3.33D-08 XBig12= 1.77D-03 1.24D-02. 3 vectors produced by pass 4 Test12= 3.92D-14 3.33D-08 XBig12= 1.51D-04 2.91D-03. 3 vectors produced by pass 5 Test12= 3.92D-14 3.33D-08 XBig12= 8.65D-06 1.15D-03. 3 vectors produced by pass 6 Test12= 3.92D-14 3.33D-08 XBig12= 2.77D-07 1.66D-04. 3 vectors produced by pass 7 Test12= 3.92D-14 3.33D-08 XBig12= 4.52D-09 1.09D-05. 3 vectors produced by pass 8 Test12= 3.92D-14 3.33D-08 XBig12= 5.84D-11 1.89D-06. 3 vectors produced by pass 9 Test12= 3.92D-14 3.33D-08 XBig12= 9.44D-13 2.84D-07. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2628 ScalPx= 1.69D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4298596. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. Will reuse 3 saved solutions. 42 vectors produced by pass 0 Test12= 2.45D-15 2.08D-09 XBig12= 8.48D-02 7.97D-02. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.45D-15 2.08D-09 XBig12= 5.05D-03 3.07D-02. 42 vectors produced by pass 2 Test12= 2.45D-15 2.08D-09 XBig12= 9.84D-05 1.94D-03. 42 vectors produced by pass 3 Test12= 2.45D-15 2.08D-09 XBig12= 6.08D-07 1.22D-04. 42 vectors produced by pass 4 Test12= 2.45D-15 2.08D-09 XBig12= 3.59D-09 8.47D-06. 42 vectors produced by pass 5 Test12= 2.45D-15 2.08D-09 XBig12= 1.72D-11 5.92D-07. 23 vectors produced by pass 6 Test12= 2.45D-15 2.08D-09 XBig12= 6.82D-14 3.67D-08. 1 vectors produced by pass 7 Test12= 2.45D-15 2.08D-09 XBig12= 2.73D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.33D-15 Solved reduced A of dimension 276 with 42 vectors. Isotropic polarizability for W= 0.000000 40.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000000217 -0.000000070 -0.000000039 2 8 -0.000000021 0.000000003 0.000000011 3 7 0.000000102 0.000000029 0.000000087 4 1 -0.000000024 0.000000042 0.000000024 5 6 -0.000000016 -0.000000010 -0.000000011 6 1 -0.000000004 0.000000004 -0.000000002 7 1 -0.000000001 0.000000000 0.000000001 8 1 0.000000001 0.000000003 0.000000000 9 6 0.000000064 -0.000000006 -0.000000031 10 1 0.000000062 -0.000000021 -0.000000015 11 1 0.000000022 -0.000000005 0.000000000 12 1 0.000000009 -0.000000005 0.000000000 13 8 0.000000026 0.000000037 -0.000000005 14 1 0.000000001 0.000000003 0.000000003 15 1 -0.000000006 -0.000000005 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000217 RMS 0.000000044 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000236 RMS 0.000000044 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22678 0.00098 0.00191 0.00655 0.00756 Eigenvalues --- 0.01241 0.02892 0.04180 0.05190 0.05416 Eigenvalues --- 0.06802 0.06967 0.07530 0.07777 0.13437 Eigenvalues --- 0.14308 0.15198 0.15466 0.17767 0.18180 Eigenvalues --- 0.19935 0.20780 0.21246 0.23010 0.26711 Eigenvalues --- 0.32690 0.36242 0.36892 0.37415 0.37707 Eigenvalues --- 0.38261 0.39036 0.39793 0.40087 0.41267 Eigenvalues --- 0.52015 0.53001 0.56492 0.81997 Eigenvectors required to have negative eigenvalues: R5 R4 A7 R1 A3 1 0.75061 0.41372 -0.24694 -0.23132 -0.16613 A23 D5 D10 D4 D12 1 0.12830 0.11043 -0.10879 0.10609 -0.10040 RFO step: Lambda0=1.527944438D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000000 Iteration 2 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 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R2 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R3 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R4 3.51845 0.00000 0.00000 0.00000 0.00000 3.51845 R5 2.21714 0.00000 0.00000 0.00000 0.00000 2.21714 R6 1.88411 0.00000 0.00000 0.00000 0.00000 1.88411 R7 2.76673 0.00000 0.00000 0.00000 0.00000 2.76673 R8 2.03342 0.00000 0.00000 0.00000 0.00000 2.03342 R9 2.04252 0.00000 0.00000 0.00000 0.00000 2.04252 R10 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R11 2.03474 0.00000 0.00000 0.00000 0.00000 2.03474 R12 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R13 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R14 1.83032 0.00000 0.00000 0.00000 0.00000 1.83032 A1 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 A2 2.08329 0.00000 0.00000 0.00000 0.00000 2.08329 A3 1.46456 0.00000 0.00000 0.00000 0.00000 1.46456 A4 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 A5 1.94979 0.00000 0.00000 0.00000 0.00000 1.94979 A6 1.71047 0.00000 0.00000 0.00000 0.00000 1.71047 A7 1.51055 0.00000 0.00000 0.00000 0.00000 1.51055 A8 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A9 2.13350 0.00000 0.00000 0.00000 0.00000 2.13350 A10 2.06626 0.00000 0.00000 0.00000 0.00000 2.06626 A11 1.89197 0.00000 0.00000 0.00000 0.00000 1.89197 A12 1.94019 0.00000 0.00000 0.00000 0.00000 1.94019 A13 1.89581 0.00000 0.00000 0.00000 0.00000 1.89581 A14 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A15 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A16 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A17 1.87539 0.00000 0.00000 0.00000 0.00000 1.87539 A18 1.91275 0.00000 0.00000 0.00000 0.00000 1.91275 A19 1.94774 0.00000 0.00000 0.00000 0.00000 1.94774 A20 1.91450 0.00000 0.00000 0.00000 0.00000 1.91450 A21 1.91129 0.00000 0.00000 0.00000 0.00000 1.91129 A22 1.90196 0.00000 0.00000 0.00000 0.00000 1.90196 A23 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 D1 1.93523 0.00000 0.00000 0.00000 0.00000 1.93523 D2 -1.68034 0.00000 0.00000 0.00000 0.00000 -1.68034 D3 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D4 2.99921 0.00000 0.00000 0.00000 0.00000 2.99921 D5 -0.27287 0.00000 0.00000 0.00000 0.00000 -0.27287 D6 0.32096 0.00000 0.00000 0.00000 0.00000 0.32096 D7 -2.95112 0.00000 0.00000 0.00000 0.00000 -2.95112 D8 -1.63140 0.00000 0.00000 0.00000 0.00000 -1.63140 D9 1.37971 0.00000 0.00000 0.00000 0.00000 1.37971 D10 0.70557 0.00000 0.00000 0.00000 0.00000 0.70557 D11 2.80319 0.00000 0.00000 0.00000 0.00000 2.80319 D12 -1.37233 0.00000 0.00000 0.00000 0.00000 -1.37233 D13 -2.90641 0.00000 0.00000 0.00000 0.00000 -2.90641 D14 -0.80879 0.00000 0.00000 0.00000 0.00000 -0.80879 D15 1.29888 0.00000 0.00000 0.00000 0.00000 1.29888 D16 -0.82145 0.00000 0.00000 0.00000 0.00000 -0.82145 D17 1.27617 0.00000 0.00000 0.00000 0.00000 1.27617 D18 -2.89935 0.00000 0.00000 0.00000 0.00000 -2.89935 D19 1.98533 0.00000 0.00000 0.00000 0.00000 1.98533 D20 -0.06797 0.00000 0.00000 0.00000 0.00000 -0.06797 D21 -2.22299 0.00000 0.00000 0.00000 0.00000 -2.22299 D22 0.39603 0.00000 0.00000 0.00000 0.00000 0.39603 D23 2.47530 0.00000 0.00000 0.00000 0.00000 2.47530 D24 -1.69947 0.00000 0.00000 0.00000 0.00000 -1.69947 D25 -2.87534 0.00000 0.00000 0.00000 0.00000 -2.87534 D26 -0.79607 0.00000 0.00000 0.00000 0.00000 -0.79607 D27 1.31235 0.00000 0.00000 0.00000 0.00000 1.31235 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000005 0.000060 YES RMS Displacement 0.000001 0.000040 YES Predicted change in Energy=-2.083477D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3457 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3413 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5028 -DE/DX = 0.0 ! ! R4 R(1,13) 1.8619 -DE/DX = 0.0 ! ! R5 R(2,15) 1.1733 -DE/DX = 0.0 ! ! R6 R(3,4) 0.997 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4641 -DE/DX = 0.0 ! ! R8 R(5,6) 1.076 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0809 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0839 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0767 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0816 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0848 -DE/DX = 0.0 ! ! R14 R(13,14) 0.9686 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.8964 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.3639 -DE/DX = 0.0 ! ! A3 A(2,1,13) 83.9132 -DE/DX = 0.0 ! ! A4 A(3,1,5) 117.1237 -DE/DX = 0.0 ! ! A5 A(3,1,13) 111.7147 -DE/DX = 0.0 ! ! A6 A(5,1,13) 98.0028 -DE/DX = 0.0 ! ! A7 A(1,2,15) 86.5482 -DE/DX = 0.0 ! ! A8 A(1,3,4) 118.9611 -DE/DX = 0.0 ! ! A9 A(1,3,9) 122.2405 -DE/DX = 0.0 ! ! A10 A(4,3,9) 118.3879 -DE/DX = 0.0 ! ! A11 A(1,5,6) 108.4019 -DE/DX = 0.0 ! ! A12 A(1,5,7) 111.1645 -DE/DX = 0.0 ! ! A13 A(1,5,8) 108.6218 -DE/DX = 0.0 ! ! A14 A(6,5,7) 109.3249 -DE/DX = 0.0 ! ! A15 A(6,5,8) 109.6262 -DE/DX = 0.0 ! ! A16 A(7,5,8) 109.6756 -DE/DX = 0.0 ! ! A17 A(3,9,10) 107.4519 -DE/DX = 0.0 ! ! A18 A(3,9,11) 109.5925 -DE/DX = 0.0 ! ! A19 A(3,9,12) 111.5974 -DE/DX = 0.0 ! ! A20 A(10,9,11) 109.6928 -DE/DX = 0.0 ! ! A21 A(10,9,12) 109.5089 -DE/DX = 0.0 ! ! A22 A(11,9,12) 108.9745 -DE/DX = 0.0 ! ! A23 A(1,13,14) 120.5013 -DE/DX = 0.0 ! ! D1 D(3,1,2,15) 110.8803 -DE/DX = 0.0 ! ! D2 D(5,1,2,15) -96.2766 -DE/DX = 0.0 ! ! D3 D(13,1,2,15) -0.4998 -DE/DX = 0.0 ! ! D4 D(2,1,3,4) 171.8423 -DE/DX = 0.0 ! ! D5 D(2,1,3,9) -15.6342 -DE/DX = 0.0 ! ! D6 D(5,1,3,4) 18.3899 -DE/DX = 0.0 ! ! D7 D(5,1,3,9) -169.0867 -DE/DX = 0.0 ! ! D8 D(13,1,3,4) -93.4722 -DE/DX = 0.0 ! ! D9 D(13,1,3,9) 79.0513 -DE/DX = 0.0 ! ! D10 D(2,1,5,6) 40.4261 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) 160.6108 -DE/DX = 0.0 ! ! D12 D(2,1,5,8) -78.6285 -DE/DX = 0.0 ! ! D13 D(3,1,5,6) -166.5252 -DE/DX = 0.0 ! ! D14 D(3,1,5,7) -46.3405 -DE/DX = 0.0 ! ! D15 D(3,1,5,8) 74.4201 -DE/DX = 0.0 ! ! D16 D(13,1,5,6) -47.0658 -DE/DX = 0.0 ! ! D17 D(13,1,5,7) 73.1189 -DE/DX = 0.0 ! ! D18 D(13,1,5,8) -166.1204 -DE/DX = 0.0 ! ! D19 D(2,1,13,14) 113.7508 -DE/DX = 0.0 ! ! D20 D(3,1,13,14) -3.8946 -DE/DX = 0.0 ! ! D21 D(5,1,13,14) -127.3682 -DE/DX = 0.0 ! ! D22 D(1,3,9,10) 22.6908 -DE/DX = 0.0 ! ! D23 D(1,3,9,11) 141.8241 -DE/DX = 0.0 ! ! D24 D(1,3,9,12) -97.3724 -DE/DX = 0.0 ! ! D25 D(4,3,9,10) -164.7447 -DE/DX = 0.0 ! ! D26 D(4,3,9,11) -45.6114 -DE/DX = 0.0 ! ! D27 D(4,3,9,12) 75.1921 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330833 0.231251 -0.220088 2 8 0 -0.252490 -0.723744 -1.164881 3 7 0 0.814578 0.766976 0.227188 4 1 0 0.773455 1.557319 0.833597 5 6 0 -1.565279 1.084078 -0.134919 6 1 0 -2.423739 0.456466 -0.299264 7 1 0 -1.647461 1.556017 0.833981 8 1 0 -1.515758 1.842775 -0.907367 9 6 0 2.115787 0.139754 -0.011573 10 1 0 2.013606 -0.498080 -0.873021 11 1 0 2.855770 0.903499 -0.209258 12 1 0 2.436866 -0.450420 0.840131 13 8 0 -0.906910 -1.167751 0.865061 14 1 0 -0.366787 -1.464989 1.612078 15 1 0 -0.618598 -1.471800 -0.338491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.345655 0.000000 3 N 1.341276 2.301898 0.000000 4 H 2.021920 3.201520 0.997029 0.000000 5 C 1.502806 2.460175 2.428043 2.575200 0.000000 6 H 2.106477 2.618494 3.295491 3.566132 1.076039 7 H 2.144662 3.337470 2.655639 2.420917 1.080854 8 H 2.115044 2.872139 2.806247 2.890145 1.083859 9 C 2.457193 2.772090 1.464090 2.127360 3.802264 10 H 2.540598 2.295930 2.061188 2.945367 3.982014 11 H 3.256758 3.636264 2.091791 2.418897 4.425359 12 H 3.041199 3.365622 2.118860 2.607296 4.395744 13 O 1.861886 2.178548 2.667127 3.201660 2.550322 14 H 2.497068 2.876457 2.880140 3.322730 3.314532 15 H 1.731246 1.173262 2.717739 3.533719 2.733159 6 7 8 9 10 6 H 0.000000 7 H 1.759507 0.000000 8 H 1.765240 1.769709 0.000000 9 C 4.559646 4.108869 4.109847 0.000000 10 H 4.574973 4.531731 4.235232 1.076739 0.000000 11 H 5.299165 4.668321 4.525467 1.081647 1.764723 12 H 5.074065 4.550555 4.892415 1.084803 1.765308 13 O 2.508885 2.822817 3.546190 3.408043 3.463928 14 H 3.402391 3.372245 4.313819 3.372628 3.574479 15 H 2.641644 3.406014 3.480650 3.190744 2.856983 11 12 13 14 15 11 H 0.000000 12 H 1.763461 0.000000 13 O 4.427414 3.419944 0.000000 14 H 4.394528 3.079890 0.968564 0.000000 15 H 4.210698 3.430485 1.274405 1.966767 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 0.303743 0.244079 0.159017 2 8 0 0.264318 -0.567736 1.231485 3 7 0 -0.862732 0.651684 -0.362725 4 1 0 -0.855346 1.347596 -1.076670 5 6 0 1.495228 1.136658 -0.046153 6 1 0 2.382171 0.583121 0.208385 7 1 0 1.562583 1.467784 -1.072830 8 1 0 1.401400 1.995161 0.608766 9 6 0 -2.133413 0.000826 -0.038203 10 1 0 -2.007481 -0.500465 0.906368 11 1 0 -2.911974 0.746949 0.046079 12 1 0 -2.417344 -0.721132 -0.796462 13 8 0 0.957894 -1.265813 -0.712148 14 1 0 0.439784 -1.694189 -1.409409 15 1 0 0.674286 -1.407593 0.522183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6680791 2.8072568 2.4499191 ********************************************************************** 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 -- -20.40258 -20.38668 -15.51131 -11.33134 -11.20365 Alpha occ. eigenvalues -- -11.16613 -1.38327 -1.24412 -1.22873 -1.02539 Alpha occ. eigenvalues -- -0.93966 -0.80368 -0.70669 -0.68357 -0.65169 Alpha occ. eigenvalues -- -0.61595 -0.58064 -0.56518 -0.54940 -0.53967 Alpha occ. eigenvalues -- -0.50917 -0.47485 -0.42302 -0.39392 -0.37761 Alpha virt. eigenvalues -- 0.21896 0.24949 0.29637 0.30920 0.32880 Alpha virt. eigenvalues -- 0.34312 0.34640 0.35921 0.37345 0.39458 Alpha virt. eigenvalues -- 0.45292 0.46477 0.56932 0.61678 0.90296 Alpha virt. eigenvalues -- 0.93677 0.94329 0.96693 0.97713 1.01011 Alpha virt. eigenvalues -- 1.05817 1.14263 1.16904 1.21651 1.27330 Alpha virt. eigenvalues -- 1.30785 1.33245 1.34187 1.36053 1.37391 Alpha virt. eigenvalues -- 1.41142 1.44378 1.52809 1.72608 1.74194 Alpha virt. eigenvalues -- 1.91192 1.94579 2.02328 2.03202 2.06024 Alpha virt. eigenvalues -- 2.19124 2.21258 2.23036 2.37540 2.95225 Alpha virt. eigenvalues -- 3.29085 3.88738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.615311 0.330208 0.153926 -0.033830 0.209882 -0.037749 2 O 0.330208 8.476452 -0.056679 0.001364 -0.059847 0.002006 3 N 0.153926 -0.056679 7.473203 0.343783 -0.102035 0.003029 4 H -0.033830 0.001364 0.343783 0.360522 -0.001010 0.000070 5 C 0.209882 -0.059847 -0.102035 -0.001010 5.506804 0.365250 6 H -0.037749 0.002006 0.003029 0.000070 0.365250 0.434128 7 H -0.038210 0.001425 0.002053 0.001824 0.354285 -0.017628 8 H -0.050304 0.000308 0.001141 0.000301 0.351717 -0.017626 9 C -0.058871 -0.008931 0.198584 -0.028502 0.002453 -0.000063 10 H -0.001379 0.018069 -0.033292 0.002039 0.000519 -0.000006 11 H 0.002933 0.000253 -0.034550 -0.002256 0.000011 0.000000 12 H 0.000662 -0.000068 -0.044283 -0.000039 -0.000072 0.000003 13 O 0.134864 -0.101418 -0.030077 0.000072 -0.023940 0.002997 14 H -0.009243 0.004519 0.002282 0.000037 0.000794 -0.000127 15 H -0.095705 0.163660 0.006272 -0.000326 0.006101 0.000958 7 8 9 10 11 12 1 C -0.038210 -0.050304 -0.058871 -0.001379 0.002933 0.000662 2 O 0.001425 0.000308 -0.008931 0.018069 0.000253 -0.000068 3 N 0.002053 0.001141 0.198584 -0.033292 -0.034550 -0.044283 4 H 0.001824 0.000301 -0.028502 0.002039 -0.002256 -0.000039 5 C 0.354285 0.351717 0.002453 0.000519 0.000011 -0.000072 6 H -0.017628 -0.017626 -0.000063 -0.000006 0.000000 0.000003 7 H 0.509653 -0.022654 -0.000056 -0.000014 -0.000003 0.000000 8 H -0.022654 0.514513 -0.000114 -0.000005 0.000000 0.000001 9 C -0.000056 -0.000114 5.136781 0.365880 0.376785 0.373347 10 H -0.000014 -0.000005 0.365880 0.423694 -0.018930 -0.027614 11 H -0.000003 0.000000 0.376785 -0.018930 0.500549 -0.036399 12 H 0.000000 0.000001 0.373347 -0.027614 -0.036399 0.535341 13 O -0.000142 0.001239 0.000271 -0.000019 -0.000009 0.000647 14 H 0.000058 -0.000055 0.000413 -0.000079 0.000008 -0.000193 15 H -0.000400 -0.000433 0.001044 -0.000067 -0.000002 -0.000044 13 14 15 1 C 0.134864 -0.009243 -0.095705 2 O -0.101418 0.004519 0.163660 3 N -0.030077 0.002282 0.006272 4 H 0.000072 0.000037 -0.000326 5 C -0.023940 0.000794 0.006101 6 H 0.002997 -0.000127 0.000958 7 H -0.000142 0.000058 -0.000400 8 H 0.001239 -0.000055 -0.000433 9 C 0.000271 0.000413 0.001044 10 H -0.000019 -0.000079 -0.000067 11 H -0.000009 0.000008 -0.000002 12 H 0.000647 -0.000193 -0.000044 13 O 8.460904 0.243044 0.113364 14 H 0.243044 0.418803 -0.006930 15 H 0.113364 -0.006930 0.344287 Mulliken charges: 1 1 C 0.877505 2 O -0.771320 3 N -0.883357 4 H 0.355949 5 C -0.610913 6 H 0.264758 7 H 0.209810 8 H 0.221970 9 C -0.359020 10 H 0.271206 11 H 0.211610 12 H 0.198712 13 O -0.801798 14 H 0.346669 15 H 0.468220 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.877505 2 O -0.303101 3 N -0.527408 5 C 0.085625 9 C 0.322508 13 O -0.455129 APT charges: 1 1 C 1.466994 2 O -0.908317 3 N -0.933911 4 H 0.218558 5 C -0.067851 6 H 0.049170 7 H 0.005169 8 H 0.008281 9 C 0.361034 10 H 0.082072 11 H -0.019918 12 H -0.054515 13 O -1.007443 14 H 0.201006 15 H 0.599670 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.466994 2 O -0.308647 3 N -0.715352 5 C -0.005231 9 C 0.368673 13 O -0.806437 Electronic spatial extent (au): = 612.8947 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3594 Y= 1.8895 Z= -2.7140 Tot= 4.0624 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4305 YY= -34.1966 ZZ= -39.6621 XY= 2.7152 XZ= 1.8721 YZ= 0.0440 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9993 YY= 2.2331 ZZ= -3.2324 XY= 2.7152 XZ= 1.8721 YZ= 0.0440 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.2891 YYY= -8.8791 ZZZ= -12.3134 XYY= -1.8873 XXY= 2.6727 XXZ= 3.5069 XZZ= -2.0046 YZZ= -1.0496 YYZ= -4.4174 XYZ= -0.5757 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.9522 YYYY= -191.8310 ZZZZ= -128.1423 XXXY= -4.2933 XXXZ= 3.4982 YYYX= -6.3378 YYYZ= 2.5608 ZZZX= -3.2399 ZZZY= 7.0794 XXYY= -107.7899 XXZZ= -93.6740 YYZZ= -43.6637 XXYZ= -5.0313 YYXZ= 5.4859 ZZXY= -1.5319 N-N= 2.703678157508D+02 E-N=-1.296070517107D+03 KE= 3.204114661691D+02 Exact polarizability: 43.553 -1.532 41.987 1.266 1.283 37.347 Approx polarizability: 33.016 -2.896 35.119 1.043 -0.430 34.786 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies ----1617.1221 -0.2274 -0.1733 -0.1100 0.0006 0.0009 Low frequencies --- 0.0010 111.2463 149.5943 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 26.8559613 40.5803105 39.4341866 Diagonal vibrational hyperpolarizability: -65.7328634 105.2563349 -82.3374477 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -1617.1221 111.2463 149.5943 Red. masses -- 1.1897 1.2111 2.2964 Frc consts -- 1.8330 0.0088 0.0303 IR Inten -- 424.1382 0.6143 1.7009 Raman Activ -- 34.4643 0.8018 0.6497 Depolar (P) -- 0.6116 0.5220 0.7231 Depolar (U) -- 0.7590 0.6859 0.8393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.10 0.01 0.02 0.02 0.02 0.05 0.05 2 8 -0.01 0.03 -0.01 0.01 0.01 0.00 0.06 0.06 0.06 3 7 0.01 -0.01 -0.01 0.01 0.04 0.04 0.01 0.07 0.08 4 1 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 0.10 0.11 5 6 0.00 0.00 0.00 0.02 0.00 0.01 0.04 0.00 -0.03 6 1 0.00 0.00 0.01 0.02 -0.04 -0.04 0.03 -0.06 -0.13 7 1 0.00 0.00 0.00 0.00 0.03 0.02 -0.03 0.02 -0.03 8 1 0.01 0.00 0.00 0.07 -0.03 0.04 0.15 -0.02 0.00 9 6 0.00 0.00 0.00 0.04 -0.06 -0.02 0.06 -0.14 -0.15 10 1 0.02 0.00 0.00 -0.15 0.36 0.22 0.14 -0.53 -0.36 11 1 0.00 0.00 0.00 -0.11 -0.15 -0.58 0.00 -0.24 0.21 12 1 0.00 0.00 0.00 0.38 -0.44 0.22 0.09 0.17 -0.45 13 8 0.01 -0.04 0.01 -0.07 0.01 -0.03 -0.16 -0.02 0.01 14 1 0.02 -0.14 0.07 -0.08 0.03 -0.04 -0.23 0.01 0.04 15 1 0.23 -0.23 -0.92 -0.06 0.00 -0.02 -0.06 0.02 0.03 4 5 6 A A A Frequencies -- 201.6204 268.2088 315.1661 Red. masses -- 1.0899 2.6534 2.9582 Frc consts -- 0.0261 0.1125 0.1731 IR Inten -- 1.0018 8.1156 4.4586 Raman Activ -- 0.1431 2.1315 0.7704 Depolar (P) -- 0.4758 0.5413 0.7407 Depolar (U) -- 0.6448 0.7024 0.8510 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.06 0.02 0.05 0.05 -0.09 0.06 2 8 -0.01 -0.03 0.00 -0.02 -0.05 -0.01 0.19 -0.08 0.07 3 7 0.00 0.02 0.04 -0.06 0.12 0.17 0.05 -0.07 0.04 4 1 0.00 0.04 0.06 -0.04 0.21 0.26 0.16 -0.02 0.09 5 6 0.01 -0.02 -0.03 -0.02 -0.08 -0.15 -0.14 0.13 -0.02 6 1 -0.03 0.14 0.48 -0.01 -0.18 -0.40 0.02 0.38 -0.04 7 1 0.28 -0.52 -0.17 -0.23 -0.07 -0.16 -0.27 0.12 -0.04 8 1 -0.21 0.29 -0.47 0.23 -0.08 -0.11 -0.33 0.14 -0.05 9 6 0.00 -0.01 -0.01 -0.08 0.03 -0.07 -0.08 0.14 -0.13 10 1 -0.02 -0.02 -0.01 -0.24 -0.01 -0.07 -0.35 0.18 -0.07 11 1 -0.02 -0.03 -0.02 -0.13 -0.01 -0.20 0.03 0.27 -0.32 12 1 0.04 -0.01 -0.03 0.11 0.05 -0.16 -0.07 0.14 -0.13 13 8 0.00 0.03 -0.02 0.17 -0.02 0.03 -0.05 -0.07 0.00 14 1 0.00 0.06 -0.03 0.42 -0.22 -0.02 -0.20 -0.01 0.08 15 1 0.00 -0.01 -0.02 0.10 0.04 0.13 0.11 -0.09 0.00 7 8 9 A A A Frequencies -- 377.2807 420.2993 467.7362 Red. masses -- 3.1541 2.7215 1.3016 Frc consts -- 0.2645 0.2833 0.1678 IR Inten -- 34.1332 57.6691 157.2715 Raman Activ -- 4.5881 2.0601 6.3005 Depolar (P) -- 0.5952 0.3988 0.7497 Depolar (U) -- 0.7462 0.5702 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.07 -0.06 0.05 -0.08 0.00 0.00 0.00 2 8 -0.04 -0.01 -0.12 0.18 0.12 -0.03 -0.08 -0.02 0.00 3 7 0.01 0.13 0.05 -0.11 0.02 0.02 0.02 0.03 0.01 4 1 -0.05 0.24 0.15 -0.15 0.02 0.01 0.01 0.08 0.06 5 6 -0.06 0.16 0.05 0.05 -0.07 0.14 -0.02 0.02 -0.01 6 1 -0.01 0.31 0.21 -0.12 -0.22 0.40 0.02 0.08 -0.04 7 1 0.03 0.16 0.06 0.41 -0.03 0.18 -0.07 0.01 -0.02 8 1 -0.32 0.16 0.02 -0.01 -0.10 0.18 -0.05 0.02 -0.02 9 6 0.09 -0.01 0.06 -0.14 0.00 -0.02 0.04 -0.01 0.01 10 1 0.19 -0.05 0.02 -0.20 0.00 -0.01 0.06 0.00 0.01 11 1 0.02 -0.10 0.12 -0.14 0.00 -0.08 0.02 -0.04 0.01 12 1 0.16 0.00 0.03 -0.10 -0.01 -0.04 0.07 -0.01 0.01 13 8 -0.01 -0.27 0.02 0.05 -0.08 -0.07 0.07 -0.03 -0.05 14 1 0.37 -0.31 -0.24 -0.16 -0.35 0.24 -0.75 -0.06 0.57 15 1 -0.22 -0.06 0.12 0.25 0.16 0.12 0.19 0.10 0.09 10 11 12 A A A Frequencies -- 603.6540 630.0296 705.0151 Red. masses -- 2.8332 1.3078 2.6775 Frc consts -- 0.6083 0.3058 0.7841 IR Inten -- 115.0476 23.7105 426.1521 Raman Activ -- 5.4412 3.2506 3.3292 Depolar (P) -- 0.1155 0.7260 0.7228 Depolar (U) -- 0.2071 0.8413 0.8391 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.13 0.10 0.04 -0.03 -0.05 0.08 -0.11 -0.12 2 8 -0.08 0.00 -0.01 -0.01 0.00 -0.03 -0.02 -0.08 -0.10 3 7 -0.01 -0.11 0.07 -0.01 -0.06 -0.03 -0.05 0.08 0.09 4 1 -0.03 -0.38 -0.20 -0.17 0.64 0.66 -0.01 -0.38 -0.36 5 6 0.19 0.16 -0.01 0.07 0.03 -0.01 0.13 0.07 -0.03 6 1 0.15 0.07 -0.07 0.05 0.01 0.00 0.20 0.21 0.04 7 1 0.13 0.05 -0.05 0.10 0.05 -0.01 0.20 0.24 0.02 8 1 0.35 0.23 -0.09 0.07 0.01 0.01 -0.11 -0.03 0.06 9 6 -0.14 -0.04 0.00 -0.05 -0.02 0.00 -0.08 -0.02 0.00 10 1 -0.32 -0.08 0.00 -0.10 0.01 0.03 -0.10 -0.06 -0.02 11 1 -0.03 0.10 -0.07 -0.01 0.03 -0.05 -0.12 -0.06 -0.01 12 1 -0.17 0.05 -0.07 -0.09 -0.02 0.02 -0.01 0.01 -0.06 13 8 0.03 -0.11 -0.07 -0.01 0.01 0.07 -0.06 0.09 0.15 14 1 -0.15 0.30 -0.20 -0.10 0.19 0.03 0.00 -0.33 0.37 15 1 -0.31 0.03 0.11 -0.02 -0.07 -0.10 0.24 -0.12 -0.18 13 14 15 A A A Frequencies -- 808.6339 824.6165 927.4618 Red. masses -- 3.8434 1.4255 3.7701 Frc consts -- 1.4807 0.5711 1.9107 IR Inten -- 68.5432 82.5725 81.6265 Raman Activ -- 5.3949 4.6690 8.5976 Depolar (P) -- 0.3206 0.7275 0.1091 Depolar (U) -- 0.4856 0.8423 0.1968 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.14 -0.10 -0.02 0.03 0.03 0.03 -0.16 -0.05 2 8 -0.13 0.25 -0.01 -0.05 -0.01 0.03 -0.05 0.01 0.30 3 7 0.09 -0.11 0.22 0.03 -0.08 -0.01 -0.05 0.14 -0.09 4 1 0.02 -0.16 0.17 0.00 0.11 0.18 0.04 0.23 -0.02 5 6 -0.06 -0.10 -0.01 0.04 0.05 0.01 0.13 0.03 -0.04 6 1 0.07 0.17 0.10 0.04 0.03 -0.03 0.33 0.36 0.00 7 1 0.00 0.14 0.07 0.01 -0.02 -0.02 0.04 0.22 0.01 8 1 -0.47 -0.25 0.13 0.12 0.09 -0.03 -0.26 -0.07 0.04 9 6 0.03 -0.01 0.01 0.03 0.00 0.00 -0.12 -0.02 0.00 10 1 -0.37 -0.12 0.00 -0.05 0.01 0.01 0.24 0.04 -0.01 11 1 0.17 0.16 -0.16 0.10 0.09 -0.03 -0.29 -0.23 0.14 12 1 0.05 0.17 -0.17 -0.03 0.03 0.01 -0.04 -0.16 0.10 13 8 0.02 0.02 -0.09 -0.06 0.05 -0.07 0.05 -0.04 -0.14 14 1 0.10 0.02 -0.14 0.32 -0.82 0.17 0.17 -0.04 -0.23 15 1 -0.07 0.02 -0.17 0.18 0.14 0.17 0.02 -0.07 -0.19 16 17 18 A A A Frequencies -- 1068.7726 1179.3785 1225.8874 Red. masses -- 2.1610 2.4768 1.5966 Frc consts -- 1.4544 2.0297 1.4137 IR Inten -- 43.0531 77.8399 143.0669 Raman Activ -- 2.8847 2.8750 2.0206 Depolar (P) -- 0.7500 0.7077 0.6767 Depolar (U) -- 0.8571 0.8288 0.8072 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 0.07 0.06 0.14 0.01 0.02 -0.13 -0.05 2 8 0.01 0.05 -0.10 -0.01 -0.07 0.03 -0.02 0.04 0.00 3 7 0.09 0.06 -0.06 0.18 0.05 -0.04 0.06 0.01 0.05 4 1 0.17 0.11 -0.02 0.27 0.09 -0.01 0.35 -0.01 0.03 5 6 -0.01 -0.09 0.11 -0.10 -0.02 -0.13 -0.07 0.12 0.04 6 1 0.30 0.27 -0.23 -0.32 -0.19 0.28 -0.34 -0.40 -0.09 7 1 -0.61 -0.32 -0.01 0.44 0.31 0.03 0.16 -0.25 -0.07 8 1 -0.08 0.11 -0.17 -0.22 -0.29 0.22 0.51 0.20 -0.02 9 6 -0.16 -0.07 0.02 -0.14 -0.09 0.06 -0.06 0.00 -0.03 10 1 -0.01 -0.02 0.03 -0.16 -0.09 0.05 0.23 0.08 -0.01 11 1 -0.17 -0.09 0.09 -0.05 0.01 -0.02 -0.14 -0.11 0.13 12 1 -0.14 -0.11 0.07 -0.07 -0.01 -0.03 -0.06 -0.14 0.10 13 8 -0.02 0.01 0.00 -0.01 0.02 0.01 0.00 0.00 -0.01 14 1 0.03 -0.14 0.05 0.01 -0.12 0.08 0.00 -0.03 0.00 15 1 0.03 0.03 0.12 -0.17 0.04 0.01 0.03 -0.07 -0.08 19 20 21 A A A Frequencies -- 1255.0253 1267.3377 1340.7628 Red. masses -- 1.5310 1.3152 1.5781 Frc consts -- 1.4208 1.2445 1.6714 IR Inten -- 103.6198 18.0955 1.4648 Raman Activ -- 4.5138 4.1692 1.0413 Depolar (P) -- 0.7065 0.6438 0.5903 Depolar (U) -- 0.8280 0.7833 0.7423 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.10 -0.03 -0.02 0.02 0.15 0.08 -0.05 2 8 0.00 -0.03 0.07 0.00 0.01 -0.02 0.01 -0.03 0.03 3 7 0.01 0.06 -0.06 0.02 -0.07 -0.04 -0.06 -0.05 0.03 4 1 -0.33 0.01 -0.12 0.11 0.00 0.03 -0.27 -0.04 0.04 5 6 -0.04 0.03 0.06 0.01 0.01 -0.01 -0.03 -0.03 0.02 6 1 -0.09 -0.14 -0.13 0.01 0.02 0.01 -0.06 -0.07 0.00 7 1 -0.14 -0.24 -0.03 0.03 0.03 0.00 -0.12 -0.09 0.00 8 1 0.22 0.15 -0.09 -0.01 0.00 0.01 -0.05 -0.02 -0.01 9 6 0.02 -0.04 0.10 -0.03 0.11 0.08 0.00 0.07 -0.05 10 1 -0.51 -0.24 0.05 0.00 -0.27 -0.12 0.26 0.08 -0.08 11 1 0.13 0.12 -0.26 -0.49 -0.37 -0.05 -0.21 -0.16 0.11 12 1 0.15 0.27 -0.25 0.65 0.13 -0.20 0.06 -0.09 0.07 13 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.03 -0.01 14 1 0.00 -0.05 0.03 0.00 0.03 -0.02 -0.04 -0.29 0.22 15 1 -0.09 -0.05 -0.18 0.08 0.02 0.06 -0.69 -0.13 -0.19 22 23 24 A A A Frequencies -- 1447.6522 1511.6484 1578.0581 Red. masses -- 1.5101 2.5042 1.2242 Frc consts -- 1.8646 3.3715 1.7961 IR Inten -- 267.4925 237.7383 19.2299 Raman Activ -- 6.6868 2.2264 2.5928 Depolar (P) -- 0.7329 0.6116 0.6137 Depolar (U) -- 0.8459 0.7590 0.7606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.08 0.03 0.14 -0.13 0.22 0.01 0.01 -0.01 2 8 0.05 0.03 -0.03 -0.01 0.05 -0.06 0.00 0.00 0.00 3 7 0.01 0.02 -0.01 -0.09 0.06 -0.08 0.00 0.00 0.00 4 1 0.40 0.05 0.02 -0.28 0.06 -0.08 -0.01 0.00 0.00 5 6 0.05 0.01 0.00 -0.05 0.04 -0.07 -0.11 -0.09 0.01 6 1 0.09 0.07 -0.02 -0.13 0.01 0.22 0.26 0.47 -0.04 7 1 0.01 0.09 0.01 0.21 -0.05 -0.06 0.40 0.32 0.17 8 1 -0.02 0.05 -0.05 0.18 -0.21 0.29 0.55 0.19 -0.23 9 6 0.02 -0.04 0.03 0.09 0.02 0.00 0.00 0.00 0.00 10 1 -0.15 -0.03 0.06 -0.50 -0.10 0.02 0.00 0.00 0.00 11 1 0.10 0.05 -0.04 -0.17 -0.24 0.09 -0.01 -0.01 0.01 12 1 0.01 0.08 -0.07 -0.25 0.01 0.11 0.00 0.00 0.00 13 8 0.04 0.03 0.00 0.01 0.01 -0.03 0.00 0.00 0.00 14 1 -0.09 -0.18 0.20 0.01 -0.12 0.03 0.00 -0.01 0.01 15 1 -0.78 -0.17 -0.07 -0.07 -0.14 0.20 -0.02 -0.01 -0.01 25 26 27 A A A Frequencies -- 1614.3998 1649.0032 1660.7566 Red. masses -- 1.1841 1.0763 1.1614 Frc consts -- 1.8182 1.7244 1.8873 IR Inten -- 23.5969 15.4322 47.9044 Raman Activ -- 9.4995 15.3912 7.2832 Depolar (P) -- 0.7463 0.7385 0.7498 Depolar (U) -- 0.8547 0.8496 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.05 0.01 -0.04 0.02 -0.06 0.02 -0.06 2 8 0.00 0.01 -0.02 0.00 0.01 -0.01 0.01 -0.01 0.01 3 7 -0.03 0.01 -0.01 0.02 0.01 0.00 0.05 -0.01 0.02 4 1 -0.12 0.00 -0.02 -0.20 -0.01 -0.02 -0.05 -0.03 -0.01 5 6 -0.02 0.02 -0.03 0.03 -0.02 -0.02 0.00 0.01 -0.03 6 1 0.03 0.16 0.14 -0.24 -0.21 0.46 0.07 0.32 0.42 7 1 0.02 -0.19 -0.08 -0.43 0.50 0.12 -0.32 -0.22 -0.11 8 1 0.17 -0.18 0.26 0.14 0.23 -0.31 0.37 -0.22 0.33 9 6 -0.07 -0.04 0.04 -0.02 0.00 0.00 0.00 0.01 -0.03 10 1 0.55 0.09 0.02 0.09 0.03 0.00 -0.25 0.00 0.00 11 1 0.26 0.33 -0.29 0.04 0.06 0.01 0.01 -0.01 0.33 12 1 0.27 0.16 -0.27 0.08 0.00 -0.04 0.13 -0.18 0.11 13 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 14 1 0.00 -0.03 0.01 0.00 -0.01 0.01 -0.01 0.03 0.00 15 1 -0.05 -0.04 0.05 0.02 -0.04 0.03 -0.02 0.04 -0.06 28 29 30 A A A Frequencies -- 1669.0386 1690.8770 1718.9410 Red. masses -- 1.1352 1.0891 1.3956 Frc consts -- 1.8632 1.8346 2.4296 IR Inten -- 43.0315 17.1353 149.8550 Raman Activ -- 19.6190 14.3212 21.7488 Depolar (P) -- 0.7338 0.7482 0.6735 Depolar (U) -- 0.8464 0.8560 0.8049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.04 0.03 0.02 -0.01 0.10 0.03 -0.01 2 8 0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.01 3 7 0.04 0.01 -0.01 -0.04 -0.02 -0.01 -0.14 0.00 -0.03 4 1 -0.40 -0.02 -0.04 0.22 0.01 0.02 0.65 0.08 0.05 5 6 0.00 0.01 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 6 1 0.02 -0.09 -0.27 -0.02 -0.01 0.04 -0.06 -0.06 0.06 7 1 0.25 0.01 0.02 -0.05 0.01 0.00 -0.08 0.06 0.02 8 1 -0.17 0.05 -0.08 0.02 0.00 -0.01 0.00 0.03 -0.05 9 6 -0.05 -0.01 -0.05 0.02 -0.06 -0.01 -0.01 0.00 0.01 10 1 -0.14 0.15 0.06 -0.12 0.60 0.35 -0.19 -0.22 -0.08 11 1 0.21 0.19 0.50 -0.10 -0.18 0.28 0.32 0.29 0.17 12 1 0.47 -0.20 -0.01 0.06 0.38 -0.40 0.37 -0.24 0.10 13 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.01 -0.01 -0.01 15 1 -0.04 -0.03 0.03 0.06 0.02 -0.01 0.07 0.01 -0.02 31 32 33 A A A Frequencies -- 2316.9412 3195.0532 3222.1334 Red. masses -- 1.0597 1.0457 1.0413 Frc consts -- 3.3516 6.2894 6.3698 IR Inten -- 200.8239 51.8673 9.3412 Raman Activ -- 8.7711 98.8952 105.7481 Depolar (P) -- 0.2177 0.0886 0.0693 Depolar (U) -- 0.3576 0.1628 0.1296 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 -0.01 6 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.24 -0.16 0.07 7 1 0.01 0.02 0.01 0.00 0.00 0.00 0.03 0.14 -0.49 8 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.07 0.64 0.49 9 6 0.00 0.00 0.00 0.04 0.03 0.03 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.03 -0.10 0.23 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.27 0.28 0.05 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.21 -0.59 -0.63 0.00 0.00 0.00 13 8 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.16 0.94 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3257.8075 3284.9000 3340.5410 Red. masses -- 1.0938 1.0982 1.0967 Frc consts -- 6.8395 6.9820 7.2109 IR Inten -- 38.7793 17.0277 0.3039 Raman Activ -- 84.4424 59.7351 35.3936 Depolar (P) -- 0.5140 0.7050 0.6628 Depolar (U) -- 0.6790 0.8269 0.7972 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 5 6 0.00 0.00 0.00 0.02 -0.02 -0.09 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.11 0.07 -0.06 -0.01 0.01 0.00 7 1 0.00 0.00 0.01 -0.04 -0.26 0.78 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.05 0.44 0.32 0.00 0.00 0.00 9 6 -0.04 0.06 0.04 0.00 0.00 0.00 -0.03 0.04 -0.07 10 1 -0.03 0.11 -0.16 0.00 0.00 0.00 0.11 -0.44 0.83 11 1 0.63 -0.62 -0.06 -0.01 0.01 0.00 0.19 -0.19 -0.03 12 1 -0.11 -0.26 -0.30 0.00 0.00 0.00 0.02 0.10 0.09 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3349.9807 3815.7065 3845.2384 Red. masses -- 1.0971 1.0773 1.0675 Frc consts -- 7.2540 9.2411 9.2998 IR Inten -- 2.8086 37.0301 1.9534 Raman Activ -- 54.7535 57.8510 137.5313 Depolar (P) -- 0.5893 0.3021 0.3270 Depolar (U) -- 0.7416 0.4640 0.4928 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 -0.05 0.05 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.70 -0.71 0.00 0.02 -0.02 5 6 -0.06 0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.78 -0.49 0.22 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.07 0.25 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.12 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.05 14 1 0.00 0.00 0.00 0.01 0.01 0.02 -0.52 -0.44 -0.73 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 91.06333 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 386.61325 642.88425 736.65338 X 0.99833 0.05767 0.00354 Y -0.05768 0.99833 0.00354 Z -0.00333 -0.00373 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22403 0.13473 0.11758 Rotational constants (GHZ): 4.66808 2.80726 2.44992 1 imaginary frequencies ignored. Zero-point vibrational energy 348809.6 (Joules/Mol) 83.36748 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 160.06 215.23 290.09 385.89 453.45 (Kelvin) 542.82 604.72 672.97 868.52 906.47 1014.36 1163.44 1186.44 1334.41 1537.72 1696.86 1763.78 1805.70 1823.41 1929.06 2082.85 2174.92 2270.47 2322.76 2372.54 2389.46 2401.37 2432.79 2473.17 3333.56 4596.96 4635.93 4687.25 4726.23 4806.29 4819.87 5489.94 5532.43 Zero-point correction= 0.132855 (Hartree/Particle) Thermal correction to Energy= 0.140072 Thermal correction to Enthalpy= 0.141017 Thermal correction to Gibbs Free Energy= 0.102158 Sum of electronic and zero-point Energies= -321.026744 Sum of electronic and thermal Energies= -321.019526 Sum of electronic and thermal Enthalpies= -321.018582 Sum of electronic and thermal Free Energies= -321.057440 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.897 25.461 81.784 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.707 Vibrational 86.119 19.500 15.638 Vibration 1 0.607 1.940 3.247 Vibration 2 0.618 1.903 2.677 Vibration 3 0.639 1.838 2.118 Vibration 4 0.673 1.732 1.608 Vibration 5 0.703 1.645 1.335 Vibration 6 0.748 1.519 1.050 Vibration 7 0.783 1.426 0.891 Vibration 8 0.825 1.322 0.744 Vibration 9 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.102462D-46 -46.989436 -108.197175 Total V=0 0.131608D+15 14.119281 32.510847 Vib (Bot) 0.195844D-59 -59.708089 -137.482956 Vib (Bot) 1 0.184058D+01 0.264954 0.610079 Vib (Bot) 2 0.135562D+01 0.132137 0.304257 Vib (Bot) 3 0.988350D+00 -0.005089 -0.011719 Vib (Bot) 4 0.721220D+00 -0.141932 -0.326811 Vib (Bot) 5 0.598169D+00 -0.223176 -0.513882 Vib (Bot) 6 0.480143D+00 -0.318630 -0.733672 Vib (Bot) 7 0.417677D+00 -0.379160 -0.873048 Vib (Bot) 8 0.361305D+00 -0.442126 -1.018032 Vib (Bot) 9 0.246430D+00 -0.608307 -1.400678 Vib (V=0) 0.251552D+02 1.400628 3.225065 Vib (V=0) 1 0.240728D+01 0.381527 0.878498 Vib (V=0) 2 0.194489D+01 0.288894 0.665204 Vib (V=0) 3 0.160763D+01 0.206185 0.474758 Vib (V=0) 4 0.137759D+01 0.139119 0.320333 Vib (V=0) 5 0.127962D+01 0.107081 0.246563 Vib (V=0) 6 0.119321D+01 0.076716 0.176645 Vib (V=0) 7 0.115150D+01 0.061264 0.141067 Vib (V=0) 8 0.111688D+01 0.048007 0.110539 Vib (V=0) 9 0.105743D+01 0.024251 0.055841 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341563D+08 7.533470 17.346457 Rotational 0.153173D+06 5.185183 11.939325 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000217 -0.000000070 -0.000000039 2 8 -0.000000021 0.000000003 0.000000011 3 7 0.000000102 0.000000029 0.000000087 4 1 -0.000000024 0.000000042 0.000000024 5 6 -0.000000016 -0.000000010 -0.000000011 6 1 -0.000000004 0.000000004 -0.000000002 7 1 -0.000000001 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 2 14:21:51 2015.