Entering Gaussian System, Link 0=g09 Input=/home/vvv900/Amber/Tutorials/Reaction-1/initial-b3lyp-dz.com Output=/home/vvv900/Amber/Tutorials/Reaction-1/initial-b3lyp-dz.log Initial command: /home/vvv900/gaussian/g09d01/g09/l1.exe "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-16730.inp" -scrdir="/home/vvv900/Amber/Tutorials/Reaction-1/" 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= 16733. 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 27-Feb-2015 ****************************************** -------------------------------------------- # opt=tight freq b3lyp/cc-pvdz int=ultrafine -------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.86828 -0.026 0. H -2.51161 0.4784 -0.87365 H -3.93828 -0.02598 0. C -2.35494 0.69996 1.2574 H -1.28494 0.69825 1.25838 C -2.86596 2.1527 1.256 H -3.93596 2.15441 1.25464 H -2.50959 2.65699 2.12984 H -2.50738 2.65608 0.38254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4713 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4713 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.1111 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 59.8889 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 179.8889 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -60.1111 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 59.9786 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 179.9786 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -60.0214 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 179.9786 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -60.0214 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 59.9786 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 40 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868284 -0.025997 0.000000 2 1 0 -2.511611 0.478402 -0.873652 3 1 0 -3.938284 -0.025983 0.000000 4 6 0 -2.354942 0.699960 1.257405 5 1 0 -1.284944 0.698253 1.258383 6 6 0 -2.865958 2.152702 1.255998 7 1 0 -3.935956 2.154408 1.254643 8 1 0 -2.509593 2.656992 2.129838 9 1 0 -2.507382 2.656079 0.382536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.469538 3.024609 1.070000 0.000000 6 C 2.514809 2.732078 2.733877 1.540000 2.148263 7 H 2.732804 3.060620 2.515600 2.148263 3.024610 8 H 3.444314 3.710419 3.711567 2.148263 2.468979 9 H 2.733151 2.514021 3.063865 2.148263 2.468713 6 7 8 9 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.353393 -0.158406 0.002227 2 1 0 -1.378111 -0.537147 1.002649 3 1 0 -1.378077 -0.974845 -0.688944 4 6 0 -0.061443 0.653010 -0.207701 5 1 0 -0.037681 1.470579 0.482166 6 6 0 1.159404 -0.255033 0.030187 7 1 0 1.135442 -1.072805 -0.659433 8 1 0 2.057058 0.308648 -0.116036 9 1 0 1.133962 -0.631856 1.031315 --------------------------------------------------------------------- Rotational constants (GHZ): 33.7465573 9.6323899 8.4066963 Standard basis: CC-pVDZ (5D, 7F) There are 75 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.2907172403 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 6.50D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=4387679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. EnCoef did 100 forward-backward iterations SCF Done: E(RB3LYP) = -117.762970270 A.U. after 17 cycles NFock= 17 Conv=0.14D-08 -V/T= 2.0084 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.21320 -10.19671 -10.19576 -0.77989 -0.67507 Alpha occ. eigenvalues -- -0.56628 -0.45062 -0.42707 -0.39689 -0.38050 Alpha occ. eigenvalues -- -0.34418 -0.20370 Alpha virt. eigenvalues -- -0.11044 0.06693 0.10965 0.11434 0.13239 Alpha virt. eigenvalues -- 0.14806 0.17438 0.20952 0.25112 0.42459 Alpha virt. eigenvalues -- 0.43442 0.44591 0.45494 0.49650 0.51008 Alpha virt. eigenvalues -- 0.53086 0.61708 0.62506 0.64484 0.66432 Alpha virt. eigenvalues -- 0.67410 0.68186 0.69530 0.73397 0.83533 Alpha virt. eigenvalues -- 0.92450 0.92753 0.93981 1.12974 1.21404 Alpha virt. eigenvalues -- 1.28060 1.29984 1.41058 1.42304 1.48812 Alpha virt. eigenvalues -- 1.52908 1.54553 1.60576 1.61542 1.64031 Alpha virt. eigenvalues -- 1.66953 1.70415 1.71736 1.72995 1.81014 Alpha virt. eigenvalues -- 1.89254 1.91563 1.93426 1.99385 2.02969 Alpha virt. eigenvalues -- 2.15467 2.21072 2.28743 2.30423 2.45268 Alpha virt. eigenvalues -- 2.48120 2.48823 2.53844 2.59606 2.62495 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.889456 0.391152 0.388711 0.517827 -0.037511 -0.059850 2 H 0.391152 0.630195 -0.047238 -0.027715 -0.007209 0.010455 3 H 0.388711 -0.047238 0.670477 -0.043299 0.008489 -0.005080 4 C 0.517827 -0.027715 -0.043299 4.955430 0.368938 0.428901 5 H -0.037511 -0.007209 0.008489 0.368938 0.691587 -0.043889 6 C -0.059850 0.010455 -0.005080 0.428901 -0.043889 4.472703 7 H 0.003265 -0.001434 0.008182 -0.032045 0.008915 0.381067 8 H 0.009042 -0.000901 0.000214 -0.023639 -0.002965 0.377316 9 H -0.024018 0.003611 -0.002293 -0.024501 -0.006167 0.419485 7 8 9 1 C 0.003265 0.009042 -0.024018 2 H -0.001434 -0.000901 0.003611 3 H 0.008182 0.000214 -0.002293 4 C -0.032045 -0.023639 -0.024501 5 H 0.008915 -0.002965 -0.006167 6 C 0.381067 0.377316 0.419485 7 H 0.655268 -0.020284 -0.030563 8 H -0.020284 0.683182 -0.041083 9 H -0.030563 -0.041083 0.663929 Mulliken charges: 1 1 C -0.078075 2 H 0.049084 3 H 0.021836 4 C -0.119897 5 H 0.019813 6 C 0.018892 7 H 0.027629 8 H 0.019117 9 H 0.041601 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007155 4 C -0.100084 6 C 0.107240 Electronic spatial extent (au): = 194.0476 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0998 Y= -0.7059 Z= 0.7997 Tot= 1.5321 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.4150 YY= -20.1305 ZZ= -19.9907 XY= 0.7520 XZ= -0.1916 YZ= 0.3880 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5696 YY= 0.7149 ZZ= 0.8547 XY= 0.7520 XZ= -0.1916 YZ= 0.3880 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.4064 YYY= -1.3331 ZZZ= 2.4330 XYY= 0.8524 XXY= -1.0510 XXZ= 0.5564 XZZ= 0.6867 YZZ= -1.7916 YYZ= 1.0711 XYZ= -0.0618 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -188.5166 YYYY= -60.9512 ZZZZ= -36.4512 XXXY= 3.3008 XXXZ= 0.2896 YYYX= 0.8650 YYYZ= 2.0035 ZZZX= -0.5255 ZZZY= 0.3386 XXYY= -39.4014 XXZZ= -35.3118 YYZZ= -15.6337 XXYZ= -0.0045 YYXZ= -0.5141 ZZXY= 0.6095 N-N= 6.929071724031D+01 E-N=-4.105112212076D+02 KE= 1.167861695285D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008800526 0.055537963 0.101776046 2 1 0.034897663 -0.026885062 -0.027601867 3 1 -0.024270551 0.001014403 -0.002099695 4 6 -0.020198596 -0.018902424 -0.118744690 5 1 0.024621312 -0.002836767 0.005251821 6 6 -0.013226386 -0.037327080 0.042874380 7 1 -0.024269413 0.006985292 -0.001448983 8 1 0.004639697 0.015637492 0.017820559 9 1 0.009005748 0.006776183 -0.017827571 ------------------------------------------------------------------- Cartesian Forces: Max 0.118744690 RMS 0.037217851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079309508 RMS 0.025478141 Search for a local minimum. Step number 1 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.02957 0.05087 0.07243 Eigenvalues --- 0.07243 0.11123 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.23462 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 RFO step: Lambda=-8.78864301D-02 EMin= 2.36824144D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.746 Iteration 1 RMS(Cart)= 0.12364136 RMS(Int)= 0.02897435 Iteration 2 RMS(Cart)= 0.03425706 RMS(Int)= 0.00496573 Iteration 3 RMS(Cart)= 0.00164473 RMS(Int)= 0.00468431 Iteration 4 RMS(Cart)= 0.00001054 RMS(Int)= 0.00468430 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00468430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.02150 0.00000 0.03484 0.03484 2.05685 R2 2.02201 0.02427 0.00000 0.03934 0.03934 2.06135 R3 2.91018 -0.07931 0.00000 -0.15858 -0.15858 2.75160 R4 2.02201 0.02463 0.00000 0.03993 0.03993 2.06193 R5 2.91018 0.00040 0.00000 0.00079 0.00079 2.91097 R6 2.02201 0.02428 0.00000 0.03936 0.03936 2.06137 R7 2.02201 0.02347 0.00000 0.03804 0.03804 2.06005 R8 2.02201 0.02076 0.00000 0.03365 0.03365 2.05566 A1 1.91063 0.00638 0.00000 0.06418 0.05255 1.96319 A2 1.91063 0.03839 0.00000 0.13801 0.13044 2.04107 A3 1.91063 0.00584 0.00000 0.04007 0.03207 1.94270 A4 1.91063 -0.01495 0.00000 -0.00253 -0.01523 1.89540 A5 1.91063 0.05450 0.00000 0.14381 0.13608 2.04671 A6 1.91063 0.00761 0.00000 0.07654 0.06941 1.98004 A7 1.91063 0.01010 0.00000 0.03151 0.03129 1.94192 A8 1.91063 0.00808 0.00000 0.02542 0.02517 1.93580 A9 1.91063 -0.00915 0.00000 -0.02974 -0.02955 1.88109 A10 1.91063 -0.00574 0.00000 -0.01286 -0.01347 1.89717 A11 1.91063 -0.00215 0.00000 -0.00867 -0.00845 1.90218 A12 1.91063 -0.00114 0.00000 -0.00565 -0.00549 1.90514 D1 -1.04914 0.02258 0.00000 0.18467 0.18950 -0.85963 D2 1.04526 0.05612 0.00000 0.36493 0.36795 1.41321 D3 3.13965 -0.01232 0.00000 -0.00298 -0.00601 3.13365 D4 -1.04914 0.02121 0.00000 0.17728 0.17244 -0.87670 D5 1.04682 -0.01267 0.00000 -0.08176 -0.08535 0.96147 D6 3.14122 -0.00857 0.00000 -0.06265 -0.06561 3.07561 D7 -1.04757 -0.01063 0.00000 -0.07222 -0.07547 -1.12304 D8 3.14122 0.00705 0.00000 0.05008 0.05302 -3.08895 D9 -1.04757 0.01115 0.00000 0.06919 0.07276 -0.97481 D10 1.04682 0.00910 0.00000 0.05961 0.06290 1.10973 Item Value Threshold Converged? Maximum Force 0.079310 0.000015 NO RMS Force 0.025478 0.000010 NO Maximum Displacement 0.597438 0.000060 NO RMS Displacement 0.150387 0.000040 NO Predicted change in Energy=-5.522506D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.864037 -0.015914 0.019966 2 1 0 -2.391325 0.162251 -0.944139 3 1 0 -3.952832 0.019090 -0.036493 4 6 0 -2.367755 0.755577 1.150757 5 1 0 -1.279151 0.683941 1.169975 6 6 0 -2.890057 2.196439 1.305718 7 1 0 -3.980219 2.221069 1.334843 8 1 0 -2.505645 2.653729 2.217583 9 1 0 -2.545933 2.768634 0.446943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088439 0.000000 3 H 1.090819 1.811800 0.000000 4 C 1.456085 2.177426 2.112923 0.000000 5 H 2.079466 2.445111 3.007683 1.091128 0.000000 6 C 2.558972 3.073843 2.769814 1.540420 2.213841 7 H 2.824687 3.457900 2.594229 2.186685 3.112187 8 H 3.476343 4.027036 3.757198 2.181768 2.545945 9 H 2.834997 2.958420 3.126191 2.139977 2.544299 6 7 8 9 6 C 0.000000 7 H 1.090829 0.000000 8 H 1.090131 1.772228 0.000000 9 H 1.087806 1.773519 1.774822 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.345271 -0.166245 -0.022888 2 1 0 -1.713536 -0.233044 0.999178 3 1 0 -1.333851 -1.133923 -0.526231 4 6 0 -0.095284 0.551777 -0.228218 5 1 0 -0.157544 1.512647 0.285019 6 6 0 1.212072 -0.211583 0.056379 7 1 0 1.260344 -1.139976 -0.514291 8 1 0 2.080766 0.397800 -0.193438 9 1 0 1.234724 -0.447196 1.118121 --------------------------------------------------------------------- Rotational constants (GHZ): 37.7776225 9.1599910 8.2022160 Standard basis: CC-pVDZ (5D, 7F) There are 75 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.1668220529 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 5.88D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-16733.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997379 0.070623 0.009427 -0.012609 Ang= 8.30 deg. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=4387679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -117.820415577 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008612253 0.062363829 0.066998923 2 1 0.021620058 -0.034828549 -0.002186730 3 1 -0.008535335 0.002283707 -0.007255318 4 6 -0.000414471 -0.016879276 -0.097532731 5 1 0.009391083 0.005984878 0.006974937 6 6 -0.010255678 -0.031239567 0.034729771 7 1 -0.008436310 0.003103116 -0.001212106 8 1 0.001203805 0.006693157 0.006389688 9 1 0.004039100 0.002518705 -0.006906434 ------------------------------------------------------------------- Cartesian Forces: Max 0.097532731 RMS 0.029037359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062021989 RMS 0.018101673 Search for a local minimum. Step number 2 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.74D-02 DEPred=-5.52D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.58D-01 DXNew= 5.0454D-01 1.6735D+00 Trust test= 1.04D+00 RLast= 5.58D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.530 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.83753. Iteration 1 RMS(Cart)= 0.14403188 RMS(Int)= 0.09582119 Iteration 2 RMS(Cart)= 0.08439818 RMS(Int)= 0.03386088 Iteration 3 RMS(Cart)= 0.02610784 RMS(Int)= 0.02210876 Iteration 4 RMS(Cart)= 0.00155880 RMS(Int)= 0.02206718 Iteration 5 RMS(Cart)= 0.00004792 RMS(Int)= 0.02206713 Iteration 6 RMS(Cart)= 0.00000251 RMS(Int)= 0.02206713 Iteration 7 RMS(Cart)= 0.00000013 RMS(Int)= 0.02206713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05685 0.00563 0.06403 0.00000 0.06403 2.12088 R2 2.06135 0.00897 0.07229 0.00000 0.07229 2.13364 R3 2.75160 -0.06202 -0.29139 0.00000 -0.29139 2.46021 R4 2.06193 0.00910 0.07336 0.00000 0.07336 2.13530 R5 2.91097 -0.00982 0.00146 0.00000 0.00146 2.91243 R6 2.06137 0.00847 0.07233 0.00000 0.07233 2.13369 R7 2.06005 0.00858 0.06990 0.00000 0.06990 2.12995 R8 2.05566 0.00805 0.06183 0.00000 0.06183 2.11749 A1 1.96319 -0.00043 0.09657 0.00000 0.04322 2.00641 A2 2.04107 0.02333 0.23968 0.00000 0.19249 2.23356 A3 1.94270 0.00872 0.05893 0.00000 0.00995 1.95265 A4 1.89540 -0.00543 -0.02798 0.00000 -0.07862 1.81678 A5 2.04671 0.03248 0.25005 0.00000 0.20992 2.25663 A6 1.98004 -0.00230 0.12754 0.00000 0.09277 2.07281 A7 1.94192 0.00391 0.05749 0.00000 0.05622 1.99814 A8 1.93580 0.00569 0.04625 0.00000 0.04481 1.98061 A9 1.88109 -0.00548 -0.05430 0.00000 -0.05316 1.82792 A10 1.89717 -0.00270 -0.02475 0.00000 -0.02777 1.86940 A11 1.90218 -0.00069 -0.01553 0.00000 -0.01431 1.88788 A12 1.90514 -0.00089 -0.01008 0.00000 -0.00917 1.89598 D1 -0.85963 0.02591 0.34822 0.00000 0.36826 -0.49137 D2 1.41321 0.04591 0.67612 0.00000 0.67568 2.08889 D3 3.13365 -0.00478 -0.01104 0.00000 -0.01060 3.12305 D4 -0.87670 0.01521 0.31687 0.00000 0.29682 -0.57987 D5 0.96147 -0.01275 -0.15684 0.00000 -0.17084 0.79063 D6 3.07561 -0.00961 -0.12056 0.00000 -0.13149 2.94412 D7 -1.12304 -0.01076 -0.13867 0.00000 -0.15096 -1.27399 D8 -3.08895 0.00789 0.09742 0.00000 0.10822 -2.98073 D9 -0.97481 0.01103 0.13369 0.00000 0.14757 -0.82724 D10 1.10973 0.00987 0.11558 0.00000 0.12810 1.23783 Item Value Threshold Converged? Maximum Force 0.062022 0.000015 NO RMS Force 0.018102 0.000010 NO Maximum Displacement 0.923768 0.000060 NO RMS Displacement 0.232985 0.000040 NO Predicted change in Energy=-6.229421D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821460 0.053202 0.016093 2 1 0 -2.257250 -0.326586 -0.876674 3 1 0 -3.939839 0.123960 -0.121865 4 6 0 -2.396493 0.852686 0.951583 5 1 0 -1.283327 0.662732 0.991163 6 6 0 -2.927537 2.238666 1.366703 7 1 0 -4.051225 2.301232 1.457712 8 1 0 -2.494865 2.612963 2.337838 9 1 0 -2.604958 2.925960 0.542599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122321 0.000000 3 H 1.129074 1.898376 0.000000 4 C 1.301888 2.180044 2.016246 0.000000 5 H 1.920454 2.327250 2.930215 1.129951 0.000000 6 C 2.571314 3.473117 2.777151 1.541192 2.308252 7 H 2.940107 3.946281 2.692208 2.256677 3.250172 8 H 3.471245 4.362396 3.785924 2.242756 2.661722 9 H 2.928622 3.565711 3.174054 2.123485 2.658970 6 7 8 9 6 C 0.000000 7 H 1.129103 0.000000 8 H 1.127123 1.814953 0.000000 9 H 1.120526 1.821924 1.825643 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302547 -0.185885 -0.022375 2 1 0 -2.144479 0.115353 0.655867 3 1 0 -1.240682 -1.291483 -0.242909 4 6 0 -0.154897 0.406493 -0.186390 5 1 0 -0.369576 1.491342 0.045569 6 6 0 1.267106 -0.136295 0.055607 7 1 0 1.446876 -1.174732 -0.349613 8 1 0 2.077838 0.526980 -0.360550 9 1 0 1.372055 -0.173340 1.170592 --------------------------------------------------------------------- Rotational constants (GHZ): 46.7458602 8.8509090 8.0391681 Standard basis: CC-pVDZ (5D, 7F) There are 75 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.8562132764 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.40D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-16733.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995923 0.086774 0.007330 -0.023553 Ang= 10.35 deg. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=4387679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -117.869537622 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.073453549 -0.008604209 -0.049190940 2 1 -0.001419861 -0.013355307 0.029387992 3 1 0.012813528 -0.005100815 -0.011981119 4 6 0.070256476 0.032079656 0.007560087 5 1 -0.008237527 0.022590525 0.014938410 6 6 -0.006889576 -0.012926958 0.016611603 7 1 0.015231673 -0.003697240 -0.003914250 8 1 -0.004746137 -0.006068216 -0.013894182 9 1 -0.003555028 -0.004917436 0.010482398 ------------------------------------------------------------------- Cartesian Forces: Max 0.073453549 RMS 0.025269787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059714695 RMS 0.016874072 Search for a local minimum. Step number 3 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00272 0.00834 0.01340 0.06360 Eigenvalues --- 0.07453 0.14971 0.15617 0.16000 0.16000 Eigenvalues --- 0.16002 0.16397 0.20813 0.28350 0.33670 Eigenvalues --- 0.35791 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37729 RFO step: Lambda=-5.23855541D-02 EMin= 2.36790434D-03 Quartic linear search produced a step of 0.02057. Iteration 1 RMS(Cart)= 0.10388363 RMS(Int)= 0.06293102 Iteration 2 RMS(Cart)= 0.05238393 RMS(Int)= 0.01128085 Iteration 3 RMS(Cart)= 0.00966059 RMS(Int)= 0.00514753 Iteration 4 RMS(Cart)= 0.00018576 RMS(Int)= 0.00514367 Iteration 5 RMS(Cart)= 0.00000112 RMS(Int)= 0.00514367 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00514367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12088 -0.01957 0.00132 -0.05704 -0.05573 2.06515 R2 2.13364 -0.01155 0.00149 -0.04396 -0.04247 2.09117 R3 2.46021 0.05971 -0.00599 0.18433 0.17834 2.63855 R4 2.13530 -0.01139 0.00151 -0.04405 -0.04254 2.09276 R5 2.91243 -0.02234 0.00003 -0.06008 -0.06005 2.85238 R6 2.13369 -0.01568 0.00149 -0.05150 -0.05001 2.08368 R7 2.12995 -0.01581 0.00144 -0.05053 -0.04909 2.08086 R8 2.11749 -0.01175 0.00127 -0.04045 -0.03917 2.07831 A1 2.00641 -0.00666 0.00089 0.00864 -0.00489 2.00152 A2 2.23356 -0.00699 0.00396 -0.01801 -0.02828 2.20528 A3 1.95265 0.02116 0.00020 0.12713 0.11307 2.06572 A4 1.81678 0.02765 -0.00162 0.17107 0.16654 1.98332 A5 2.25663 -0.00719 0.00432 -0.03668 -0.03654 2.22010 A6 2.07281 -0.01691 0.00191 -0.05166 -0.05576 2.01705 A7 1.99814 -0.00528 0.00116 -0.03321 -0.03210 1.96604 A8 1.98061 -0.00145 0.00092 -0.01162 -0.01082 1.96980 A9 1.82792 0.00488 -0.00109 0.02665 0.02570 1.85363 A10 1.86940 0.00353 -0.00057 0.02110 0.02027 1.88966 A11 1.88788 -0.00012 -0.00029 0.00200 0.00193 1.88981 A12 1.89598 -0.00149 -0.00019 -0.00388 -0.00401 1.89197 D1 -0.49137 0.02085 0.00758 0.34585 0.34993 -0.14145 D2 2.08889 0.02457 0.01390 0.49877 0.51802 2.60690 D3 3.12305 0.00294 -0.00022 0.04800 0.04243 -3.11770 D4 -0.57987 0.00666 0.00611 0.20091 0.21052 -0.36935 D5 0.79063 -0.00850 -0.00351 -0.12430 -0.12557 0.66506 D6 2.94412 -0.00921 -0.00271 -0.13229 -0.13243 2.81169 D7 -1.27399 -0.00869 -0.00311 -0.12625 -0.12686 -1.40085 D8 -2.98073 0.00762 0.00223 0.10489 0.10449 -2.87624 D9 -0.82724 0.00692 0.00304 0.09690 0.09763 -0.72961 D10 1.23783 0.00743 0.00264 0.10294 0.10321 1.34103 Item Value Threshold Converged? Maximum Force 0.059715 0.000015 NO RMS Force 0.016874 0.000010 NO Maximum Displacement 0.457523 0.000060 NO RMS Displacement 0.147913 0.000040 NO Predicted change in Energy=-4.247646D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.881227 0.082494 -0.065679 2 1 0 -2.326263 -0.568697 -0.745566 3 1 0 -3.964506 0.157312 -0.278916 4 6 0 -2.333643 0.936461 0.893717 5 1 0 -1.241418 0.811717 1.027521 6 6 0 -2.904575 2.245370 1.382725 7 1 0 -4.002903 2.220678 1.476940 8 1 0 -2.482235 2.561854 2.349154 9 1 0 -2.640185 2.997627 0.625256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092832 0.000000 3 H 1.106599 1.851673 0.000000 4 C 1.396262 2.225489 2.154496 0.000000 5 H 2.101387 2.495249 3.090346 1.107439 0.000000 6 C 2.603162 3.575337 2.871322 1.509416 2.224325 7 H 2.865250 3.940972 2.709609 2.185358 3.132562 8 H 3.483940 4.404766 3.858199 2.186843 2.519786 9 H 3.005577 3.833584 3.261708 2.101058 2.626132 6 7 8 9 6 C 0.000000 7 H 1.102638 0.000000 8 H 1.101144 1.785942 0.000000 9 H 1.099796 1.784941 1.785125 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.336530 -0.197966 -0.005656 2 1 0 -2.271241 0.248178 0.342986 3 1 0 -1.368886 -1.296516 -0.134893 4 6 0 -0.103543 0.447198 -0.119912 5 1 0 -0.157457 1.540669 0.046926 6 6 0 1.266179 -0.168332 0.032802 7 1 0 1.325815 -1.182852 -0.394985 8 1 0 2.062899 0.443730 -0.417904 9 1 0 1.452227 -0.238612 1.114467 --------------------------------------------------------------------- Rotational constants (GHZ): 46.2829971 8.7191019 7.7615610 Standard basis: CC-pVDZ (5D, 7F) There are 75 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.2247910405 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 4.45D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-16733.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999836 -0.001628 -0.001851 0.017919 Ang= -2.07 deg. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=4387679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -117.897563514 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003587127 0.043073713 0.036161860 2 1 0.005374238 -0.006090139 0.011864572 3 1 0.005642999 0.001078147 -0.001250858 4 6 0.003286177 -0.031073554 -0.055271853 5 1 -0.004655694 0.002560512 0.003387939 6 6 -0.006234118 -0.014321657 0.005666172 7 1 -0.000079767 0.000580693 -0.001387986 8 1 0.000354367 -0.000430975 -0.000100726 9 1 -0.000101075 0.004623260 0.000930879 ------------------------------------------------------------------- Cartesian Forces: Max 0.055271853 RMS 0.016984937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058333203 RMS 0.011705219 Search for a local minimum. Step number 4 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.80D-02 DEPred=-4.25D-02 R= 6.60D-01 TightC=F SS= 1.41D+00 RLast= 7.84D-01 DXNew= 8.4853D-01 2.3508D+00 Trust test= 6.60D-01 RLast= 7.84D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00280 0.00411 0.01603 0.06591 Eigenvalues --- 0.07405 0.12992 0.15584 0.15828 0.15999 Eigenvalues --- 0.16001 0.16149 0.20375 0.27465 0.32781 Eigenvalues --- 0.37057 0.37190 0.37230 0.37230 0.37231 Eigenvalues --- 0.53294 RFO step: Lambda=-2.30222044D-02 EMin= 2.36562476D-03 Quartic linear search produced a step of 0.14149. Iteration 1 RMS(Cart)= 0.08901067 RMS(Int)= 0.04679249 Iteration 2 RMS(Cart)= 0.04983288 RMS(Int)= 0.00491144 Iteration 3 RMS(Cart)= 0.00334513 RMS(Int)= 0.00340479 Iteration 4 RMS(Cart)= 0.00000522 RMS(Int)= 0.00340478 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00340478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06515 -0.00102 -0.00788 0.00243 -0.00546 2.05970 R2 2.09117 -0.00521 -0.00601 -0.00854 -0.01455 2.07662 R3 2.63855 -0.05833 0.02523 -0.15947 -0.13423 2.50432 R4 2.09276 -0.00447 -0.00602 -0.00667 -0.01269 2.08007 R5 2.85238 -0.00433 -0.00850 -0.00589 -0.01439 2.83799 R6 2.08368 -0.00005 -0.00708 0.00414 -0.00294 2.08075 R7 2.08086 -0.00008 -0.00695 0.00360 -0.00335 2.07751 R8 2.07831 0.00250 -0.00554 0.00916 0.00362 2.08194 A1 2.00152 0.00502 -0.00069 0.04062 0.03214 2.03365 A2 2.20528 -0.01024 -0.00400 -0.05608 -0.06787 2.13742 A3 2.06572 0.00607 0.01600 0.03718 0.04540 2.11112 A4 1.98332 0.00648 0.02356 0.05176 0.06919 2.05250 A5 2.22010 -0.00555 -0.00517 -0.01847 -0.03015 2.18995 A6 2.01705 0.00105 -0.00789 0.02558 0.01070 2.02775 A7 1.96604 -0.00033 -0.00454 -0.00336 -0.00802 1.95801 A8 1.96980 -0.00179 -0.00153 -0.01568 -0.01725 1.95254 A9 1.85363 0.00566 0.00364 0.03664 0.04033 1.89396 A10 1.88966 0.00067 0.00287 -0.00069 0.00198 1.89164 A11 1.88981 -0.00208 0.00027 -0.00646 -0.00622 1.88359 A12 1.89197 -0.00223 -0.00057 -0.01015 -0.01058 1.88139 D1 -0.14145 0.00663 0.04951 0.20285 0.24967 0.10823 D2 2.60690 0.01319 0.07329 0.38762 0.46329 3.07019 D3 -3.11770 -0.00050 0.00600 0.03121 0.03484 -3.08286 D4 -0.36935 0.00606 0.02979 0.21598 0.24845 -0.12090 D5 0.66506 -0.00417 -0.01777 -0.12092 -0.13737 0.52769 D6 2.81169 -0.00491 -0.01874 -0.13653 -0.15375 2.65793 D7 -1.40085 -0.00502 -0.01795 -0.13431 -0.15095 -1.55179 D8 -2.87624 0.00349 0.01478 0.07164 0.08498 -2.79126 D9 -0.72961 0.00275 0.01381 0.05603 0.06859 -0.66102 D10 1.34103 0.00264 0.01460 0.05825 0.07140 1.41243 Item Value Threshold Converged? Maximum Force 0.058333 0.000015 NO RMS Force 0.011705 0.000010 NO Maximum Displacement 0.435299 0.000060 NO RMS Displacement 0.132451 0.000040 NO Predicted change in Energy=-1.539425D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.881995 0.155973 -0.074055 2 1 0 -2.367121 -0.697410 -0.515215 3 1 0 -3.941866 0.279085 -0.336916 4 6 0 -2.291223 0.979638 0.779640 5 1 0 -1.214324 0.840668 0.960116 6 6 0 -2.905535 2.221145 1.359892 7 1 0 -3.998913 2.136819 1.458885 8 1 0 -2.485697 2.463101 2.346710 9 1 0 -2.690281 3.065796 0.686096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089945 0.000000 3 H 1.098899 1.861492 0.000000 4 C 1.325229 2.120118 2.112367 0.000000 5 H 2.078327 2.423061 3.071995 1.100726 0.000000 6 C 2.514297 3.510538 2.779341 1.501802 2.219399 7 H 2.742473 3.820035 2.584440 2.171784 3.111706 8 H 3.367491 4.265385 3.753958 2.166608 2.484215 9 H 3.013578 3.963496 3.221611 2.126041 2.684164 6 7 8 9 6 C 0.000000 7 H 1.101084 0.000000 8 H 1.099371 1.784521 0.000000 9 H 1.101713 1.781213 1.778408 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.277541 -0.219171 0.008994 2 1 0 -2.247078 0.278014 0.037037 3 1 0 -1.290092 -1.317572 -0.021591 4 6 0 -0.135523 0.451227 -0.041903 5 1 0 -0.182989 1.547109 0.049677 6 6 0 1.236026 -0.158787 0.004416 7 1 0 1.256921 -1.168706 -0.433777 8 1 0 1.977999 0.461444 -0.518468 9 1 0 1.547464 -0.239900 1.058076 --------------------------------------------------------------------- Rotational constants (GHZ): 46.7038644 9.2773908 8.1420961 Standard basis: CC-pVDZ (5D, 7F) There are 75 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.6106759966 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.43D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-16733.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.001000 -0.005016 -0.005867 Ang= -0.89 deg. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=4387679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -117.909328016 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013542963 -0.008921790 -0.003507002 2 1 0.002044172 -0.000696657 -0.001126465 3 1 0.001626225 -0.000822003 0.000114746 4 6 0.012904144 0.009345477 -0.001001390 5 1 -0.002069946 -0.000675732 0.003376169 6 6 -0.000816525 -0.002972816 0.000456468 7 1 -0.000458905 0.000104540 -0.000948035 8 1 0.000141922 0.000732630 0.001249348 9 1 0.000171876 0.003906351 0.001386160 ------------------------------------------------------------------- Cartesian Forces: Max 0.013542963 RMS 0.004657668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013800992 RMS 0.003086195 Search for a local minimum. Step number 5 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.18D-02 DEPred=-1.54D-02 R= 7.64D-01 TightC=F SS= 1.41D+00 RLast= 6.76D-01 DXNew= 1.4270D+00 2.0270D+00 Trust test= 7.64D-01 RLast= 6.76D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00275 0.02469 0.06723 Eigenvalues --- 0.07192 0.11932 0.15690 0.15932 0.16000 Eigenvalues --- 0.16055 0.16139 0.20279 0.27634 0.32779 Eigenvalues --- 0.37156 0.37209 0.37230 0.37230 0.37236 Eigenvalues --- 0.54389 RFO step: Lambda=-4.90900255D-03 EMin= 2.34064913D-03 Quartic linear search produced a step of -0.00285. Iteration 1 RMS(Cart)= 0.06586480 RMS(Int)= 0.04931310 Iteration 2 RMS(Cart)= 0.04148274 RMS(Int)= 0.00742704 Iteration 3 RMS(Cart)= 0.00161310 RMS(Int)= 0.00730391 Iteration 4 RMS(Cart)= 0.00000244 RMS(Int)= 0.00730391 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00730391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05970 0.00197 0.00002 -0.00173 -0.00172 2.05798 R2 2.07662 -0.00169 0.00004 -0.01253 -0.01249 2.06413 R3 2.50432 0.01380 0.00038 0.02196 0.02235 2.52666 R4 2.08007 -0.00139 0.00004 -0.01136 -0.01133 2.06874 R5 2.83799 0.00269 0.00004 0.00033 0.00037 2.83837 R6 2.08075 0.00036 0.00001 -0.00495 -0.00494 2.07580 R7 2.07751 0.00134 0.00001 -0.00229 -0.00228 2.07523 R8 2.08194 0.00218 -0.00001 0.00237 0.00236 2.08429 A1 2.03365 0.00020 -0.00009 0.00744 0.00385 2.03750 A2 2.13742 -0.00177 0.00019 -0.02764 -0.03093 2.10649 A3 2.11112 0.00161 -0.00013 0.02662 0.02301 2.13414 A4 2.05250 0.00192 -0.00020 0.05294 0.02952 2.08203 A5 2.18995 -0.00033 0.00009 -0.00195 -0.02398 2.16597 A6 2.02775 -0.00113 -0.00003 0.00808 -0.01374 2.01401 A7 1.95801 -0.00112 0.00002 -0.01076 -0.01079 1.94723 A8 1.95254 0.00004 0.00005 -0.00560 -0.00560 1.94694 A9 1.89396 0.00463 -0.00012 0.03928 0.03915 1.93311 A10 1.89164 0.00008 -0.00001 -0.00031 -0.00040 1.89125 A11 1.88359 -0.00131 0.00002 -0.00583 -0.00582 1.87776 A12 1.88139 -0.00244 0.00003 -0.01730 -0.01728 1.86412 D1 0.10823 -0.00243 -0.00071 -0.37938 -0.38185 -0.27362 D2 3.07019 0.00058 -0.00132 0.02713 0.02789 3.09808 D3 -3.08286 -0.00165 -0.00010 -0.21868 -0.22085 2.97947 D4 -0.12090 0.00136 -0.00071 0.18784 0.18889 0.06798 D5 0.52769 -0.00200 0.00039 -0.31326 -0.31014 0.21755 D6 2.65793 -0.00268 0.00044 -0.32562 -0.32240 2.33554 D7 -1.55179 -0.00271 0.00043 -0.32513 -0.32194 -1.87374 D8 -2.79126 0.00126 -0.00024 0.09226 0.08924 -2.70203 D9 -0.66102 0.00057 -0.00020 0.07991 0.07698 -0.58404 D10 1.41243 0.00055 -0.00020 0.08040 0.07744 1.48987 Item Value Threshold Converged? Maximum Force 0.013801 0.000015 NO RMS Force 0.003086 0.000010 NO Maximum Displacement 0.216044 0.000060 NO RMS Displacement 0.100940 0.000040 NO Predicted change in Energy=-3.908460D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.907324 0.126831 -0.034742 2 1 0 -2.376121 -0.690376 -0.520535 3 1 0 -3.977355 0.207519 -0.238762 4 6 0 -2.243543 1.048271 0.670988 5 1 0 -1.211928 0.847569 0.977464 6 6 0 -2.890889 2.234743 1.326144 7 1 0 -3.985004 2.138805 1.344560 8 1 0 -2.537971 2.368521 2.357412 9 1 0 -2.646819 3.162934 0.782623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089036 0.000000 3 H 1.092291 1.857299 0.000000 4 C 1.337053 2.111918 2.130871 0.000000 5 H 2.101997 2.442258 3.088115 1.094732 0.000000 6 C 2.509098 3.497361 2.781901 1.502000 2.205615 7 H 2.666816 3.751180 2.497364 2.162325 3.080909 8 H 3.299090 4.203050 3.671767 2.161892 2.444574 9 H 3.154975 4.076702 3.398239 2.155665 2.730895 6 7 8 9 6 C 0.000000 7 H 1.098468 0.000000 8 H 1.098163 1.781163 0.000000 9 H 1.102961 1.776331 1.767172 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278407 -0.223621 -0.015846 2 1 0 -2.237628 0.286924 0.056530 3 1 0 -1.302490 -1.315585 -0.027375 4 6 0 -0.133327 0.464807 0.034843 5 1 0 -0.153826 1.549769 -0.109641 6 6 0 1.229963 -0.164462 -0.003433 7 1 0 1.178552 -1.221841 -0.296585 8 1 0 1.895371 0.356887 -0.704423 9 1 0 1.710650 -0.116501 0.988113 --------------------------------------------------------------------- Rotational constants (GHZ): 45.8913102 9.3062343 8.1369581 Standard basis: CC-pVDZ (5D, 7F) There are 75 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.5266707481 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.43D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-16733.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999705 0.023112 -0.007000 0.002625 Ang= 2.78 deg. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=4387679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -117.908704739 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0086 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005680961 0.004325715 -0.006451343 2 1 0.000277000 -0.005495943 0.002090329 3 1 -0.001507420 0.001908441 -0.000979417 4 6 -0.009763231 -0.007757257 0.015182135 5 1 0.005244218 0.003295355 -0.008899529 6 6 0.000547096 0.001063762 -0.003189629 7 1 -0.002143345 0.000399141 -0.000769712 8 1 0.000811818 0.000277389 0.002829846 9 1 0.000852903 0.001983397 0.000187321 ------------------------------------------------------------------- Cartesian Forces: Max 0.015182135 RMS 0.004974292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006772730 RMS 0.002359876 Search for a local minimum. Step number 6 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 DE= 6.23D-04 DEPred=-3.91D-03 R=-1.59D-01 Trust test=-1.59D-01 RLast= 7.49D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55665. Iteration 1 RMS(Cart)= 0.05602193 RMS(Int)= 0.00392483 Iteration 2 RMS(Cart)= 0.00415864 RMS(Int)= 0.00180273 Iteration 3 RMS(Cart)= 0.00001144 RMS(Int)= 0.00180270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00180270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05798 0.00333 0.00096 0.00000 0.00096 2.05894 R2 2.06413 0.00180 0.00695 0.00000 0.00695 2.07108 R3 2.52666 0.00010 -0.01244 0.00000 -0.01244 2.51423 R4 2.06874 0.00185 0.00631 0.00000 0.00631 2.07505 R5 2.83837 0.00250 -0.00021 0.00000 -0.00021 2.83816 R6 2.07580 0.00209 0.00275 0.00000 0.00275 2.07856 R7 2.07523 0.00295 0.00127 0.00000 0.00127 2.07650 R8 2.08429 0.00177 -0.00131 0.00000 -0.00131 2.08298 A1 2.03750 0.00023 -0.00214 0.00000 -0.00127 2.03623 A2 2.10649 0.00226 0.01722 0.00000 0.01808 2.12457 A3 2.13414 -0.00224 -0.01281 0.00000 -0.01194 2.12219 A4 2.08203 -0.00280 -0.01643 0.00000 -0.01090 2.07113 A5 2.16597 0.00275 0.01335 0.00000 0.01889 2.18486 A6 2.01401 0.00100 0.00765 0.00000 0.01318 2.02720 A7 1.94723 0.00018 0.00600 0.00000 0.00602 1.95324 A8 1.94694 -0.00021 0.00312 0.00000 0.00313 1.95007 A9 1.93311 0.00088 -0.02179 0.00000 -0.02179 1.91132 A10 1.89125 0.00018 0.00022 0.00000 0.00024 1.89149 A11 1.87776 -0.00041 0.00324 0.00000 0.00324 1.88101 A12 1.86412 -0.00068 0.00962 0.00000 0.00962 1.87374 D1 -0.27362 0.00677 0.21255 0.00000 0.21323 -0.06038 D2 3.09808 0.00162 -0.01552 0.00000 -0.01622 3.08186 D3 2.97947 0.00388 0.12294 0.00000 0.12363 3.10310 D4 0.06798 -0.00127 -0.10514 0.00000 -0.10582 -0.03784 D5 0.21755 0.00154 0.17264 0.00000 0.17218 0.38973 D6 2.33554 0.00175 0.17946 0.00000 0.17899 2.51452 D7 -1.87374 0.00134 0.17921 0.00000 0.17874 -1.69500 D8 -2.70203 -0.00297 -0.04967 0.00000 -0.04920 -2.75122 D9 -0.58404 -0.00275 -0.04285 0.00000 -0.04239 -0.62643 D10 1.48987 -0.00316 -0.04310 0.00000 -0.04264 1.44723 Item Value Threshold Converged? Maximum Force 0.006773 0.000015 NO RMS Force 0.002360 0.000010 NO Maximum Displacement 0.122405 0.000060 NO RMS Displacement 0.056394 0.000040 NO Predicted change in Energy=-1.079336D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.894694 0.141528 -0.058548 2 1 0 -2.369195 -0.694916 -0.518237 3 1 0 -3.959721 0.243687 -0.296096 4 6 0 -2.270478 1.010490 0.732283 5 1 0 -1.211357 0.841730 0.967944 6 6 0 -2.899191 2.228593 1.345973 7 1 0 -3.993541 2.137947 1.409334 8 1 0 -2.508817 2.423633 2.354441 9 1 0 -2.669959 3.112123 0.728059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089542 0.000000 3 H 1.095969 1.860133 0.000000 4 C 1.330471 2.117062 2.121107 0.000000 5 H 2.092270 2.431174 3.083660 1.098068 0.000000 6 C 2.515659 3.507575 2.785851 1.501890 2.216998 7 H 2.710688 3.791984 2.549089 2.167604 3.100896 8 H 3.343564 4.242301 3.725941 2.164527 2.471476 9 H 3.081183 4.017121 3.307613 2.139268 2.709198 6 7 8 9 6 C 0.000000 7 H 1.099924 0.000000 8 H 1.098835 1.783045 0.000000 9 H 1.102266 1.779051 1.773444 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.279949 -0.221089 -0.001895 2 1 0 -2.243827 0.284578 0.046477 3 1 0 -1.299843 -1.316635 -0.024978 4 6 0 -0.134378 0.455509 -0.007932 5 1 0 -0.170802 1.552897 -0.020892 6 6 0 1.234997 -0.161261 0.000807 7 1 0 1.222106 -1.194775 -0.375380 8 1 0 1.946211 0.418539 -0.603714 9 1 0 1.622133 -0.183556 1.032611 --------------------------------------------------------------------- Rotational constants (GHZ): 46.4517265 9.2694893 8.1218543 Standard basis: CC-pVDZ (5D, 7F) There are 75 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.5452909241 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.38D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Lowest energy guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-16733.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.010235 -0.003125 0.001243 Ang= 1.23 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 -0.012952 0.003878 -0.001382 Ang= -1.56 deg. Keep R1 ints in memory in canonical form, NReq=4387679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -117.910405715 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0086 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004529113 -0.002563224 -0.003691756 2 1 0.001076304 -0.002707807 0.000292600 3 1 0.000430185 0.000482460 -0.000289676 4 6 0.002712435 0.001160778 0.005296423 5 1 0.000528585 0.001520690 -0.002265214 6 6 -0.000002758 -0.001688921 -0.001248326 7 1 -0.001164734 0.000201121 -0.000887721 8 1 0.000462396 0.000594855 0.001936899 9 1 0.000486700 0.003000047 0.000856771 ------------------------------------------------------------------- Cartesian Forces: Max 0.005296423 RMS 0.002065199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006738113 RMS 0.001700213 Search for a local minimum. Step number 7 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 ITU= 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00244 0.01869 0.02619 0.06732 Eigenvalues --- 0.07069 0.11241 0.15189 0.15704 0.16002 Eigenvalues --- 0.16025 0.16129 0.20303 0.27277 0.32759 Eigenvalues --- 0.36065 0.37159 0.37227 0.37230 0.37234 Eigenvalues --- 0.48930 RFO step: Lambda=-1.71798336D-03 EMin= 2.05913944D-03 Quartic linear search produced a step of -0.00066. Iteration 1 RMS(Cart)= 0.09327930 RMS(Int)= 0.01271183 Iteration 2 RMS(Cart)= 0.01367252 RMS(Int)= 0.00011825 Iteration 3 RMS(Cart)= 0.00011389 RMS(Int)= 0.00004001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05894 0.00247 0.00000 0.01034 0.01034 2.06927 R2 2.07108 -0.00031 0.00000 -0.00341 -0.00341 2.06767 R3 2.51423 0.00674 -0.00001 0.02618 0.02617 2.54040 R4 2.07505 -0.00021 0.00000 -0.00265 -0.00265 2.07240 R5 2.83816 0.00207 0.00000 0.01353 0.01353 2.85169 R6 2.07856 0.00109 0.00000 0.00429 0.00429 2.08284 R7 2.07650 0.00205 0.00000 0.00816 0.00816 2.08466 R8 2.08298 0.00203 0.00000 0.00933 0.00932 2.09231 A1 2.03623 0.00032 0.00000 0.00633 0.00622 2.04245 A2 2.12457 -0.00019 0.00001 -0.00818 -0.00828 2.11629 A3 2.12219 -0.00012 -0.00001 0.00134 0.00122 2.12341 A4 2.07113 -0.00030 -0.00001 0.00065 0.00063 2.07176 A5 2.18486 0.00059 0.00000 -0.00187 -0.00188 2.18298 A6 2.02720 -0.00029 0.00000 0.00122 0.00121 2.02841 A7 1.95324 -0.00062 0.00000 -0.00568 -0.00572 1.94752 A8 1.95007 -0.00002 0.00000 -0.00219 -0.00221 1.94787 A9 1.91132 0.00289 -0.00001 0.03391 0.03386 1.94518 A10 1.89149 0.00016 0.00000 -0.00221 -0.00224 1.88925 A11 1.88101 -0.00086 0.00000 -0.00593 -0.00600 1.87501 A12 1.87374 -0.00165 0.00001 -0.01896 -0.01897 1.85477 D1 -0.06038 0.00153 0.00011 0.06008 0.06019 -0.00019 D2 3.08186 0.00117 -0.00001 0.05002 0.05002 3.13188 D3 3.10310 0.00071 0.00006 0.08852 0.08858 -3.09150 D4 -0.03784 0.00035 -0.00005 0.07846 0.07840 0.04057 D5 0.38973 -0.00037 0.00009 -0.21335 -0.21325 0.17648 D6 2.51452 -0.00063 0.00009 -0.22187 -0.22177 2.29275 D7 -1.69500 -0.00082 0.00009 -0.22478 -0.22471 -1.91970 D8 -2.75122 -0.00072 -0.00003 -0.22319 -0.22320 -2.97442 D9 -0.62643 -0.00098 -0.00002 -0.23170 -0.23172 -0.85815 D10 1.44723 -0.00117 -0.00002 -0.23462 -0.23466 1.21258 Item Value Threshold Converged? Maximum Force 0.006738 0.000015 NO RMS Force 0.001700 0.000010 NO Maximum Displacement 0.233754 0.000060 NO RMS Displacement 0.104607 0.000040 NO Predicted change in Energy=-1.139818D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.909111 0.107590 -0.030960 2 1 0 -2.380625 -0.741538 -0.476761 3 1 0 -3.978484 0.195602 -0.245186 4 6 0 -2.257489 1.029321 0.699106 5 1 0 -1.176176 0.918094 0.844247 6 6 0 -2.895661 2.236657 1.341211 7 1 0 -3.995739 2.186728 1.294678 8 1 0 -2.598972 2.338695 2.398809 9 1 0 -2.584697 3.173668 0.840007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095013 0.000000 3 H 1.094166 1.866818 0.000000 4 C 1.344319 2.129264 2.132745 0.000000 5 H 2.103798 2.439290 3.092215 1.096665 0.000000 6 C 2.532975 3.527028 2.802690 1.509048 2.223109 7 H 2.694604 3.784353 2.517154 2.171592 3.124461 8 H 3.313275 4.219527 3.672412 2.172570 2.541479 9 H 3.203851 4.135741 3.462537 2.173739 2.659242 6 7 8 9 6 C 0.000000 7 H 1.102193 0.000000 8 H 1.103154 1.786941 0.000000 9 H 1.107201 1.780959 1.768403 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.291098 -0.224130 -0.006172 2 1 0 -2.256414 0.292683 0.004899 3 1 0 -1.312258 -1.317654 0.024760 4 6 0 -0.133718 0.459706 -0.000423 5 1 0 -0.169576 1.555669 0.015519 6 6 0 1.241122 -0.162417 -0.002528 7 1 0 1.194802 -1.247683 -0.189290 8 1 0 1.891603 0.292439 -0.768642 9 1 0 1.754006 -0.014410 0.967491 --------------------------------------------------------------------- Rotational constants (GHZ): 46.1243484 9.1401753 8.0096247 Standard basis: CC-pVDZ (5D, 7F) There are 75 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.1422563056 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.45D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-16733.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999545 0.029743 -0.004989 0.000633 Ang= 3.46 deg. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=4387679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -117.911207858 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006737391 0.006548316 0.002568565 2 1 -0.000676150 0.000949306 0.000576494 3 1 -0.000936155 -0.000859709 0.001912126 4 6 -0.007302906 -0.002667682 -0.003132829 5 1 0.000392801 -0.000328673 0.000561490 6 6 0.000420221 -0.001104425 -0.002928793 7 1 0.000473355 -0.000260610 -0.000189992 8 1 0.000042217 -0.000867894 0.000275667 9 1 0.000849227 -0.001408629 0.000357272 ------------------------------------------------------------------- Cartesian Forces: Max 0.007302906 RMS 0.002629183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009781953 RMS 0.002120160 Search for a local minimum. Step number 8 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -8.02D-04 DEPred=-1.14D-03 R= 7.04D-01 TightC=F SS= 1.41D+00 RLast= 5.72D-01 DXNew= 1.2000D+00 1.7148D+00 Trust test= 7.04D-01 RLast= 5.72D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00108 0.00474 0.01869 0.02792 0.06732 Eigenvalues --- 0.06863 0.11141 0.15642 0.15759 0.16007 Eigenvalues --- 0.16021 0.16283 0.20138 0.29425 0.32591 Eigenvalues --- 0.36906 0.37153 0.37227 0.37230 0.37456 Eigenvalues --- 0.57293 RFO step: Lambda=-1.58370894D-03 EMin= 1.08082790D-03 Quartic linear search produced a step of -0.07121. Iteration 1 RMS(Cart)= 0.11794892 RMS(Int)= 0.02767711 Iteration 2 RMS(Cart)= 0.02760927 RMS(Int)= 0.00715245 Iteration 3 RMS(Cart)= 0.00098114 RMS(Int)= 0.00708256 Iteration 4 RMS(Cart)= 0.00000961 RMS(Int)= 0.00708255 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00708255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06927 -0.00130 -0.00074 0.00519 0.00446 2.07373 R2 2.06767 0.00047 0.00024 -0.00048 -0.00024 2.06744 R3 2.54040 -0.00978 -0.00186 -0.00192 -0.00379 2.53661 R4 2.07240 0.00049 0.00019 0.00002 0.00021 2.07260 R5 2.85169 -0.00473 -0.00096 -0.00269 -0.00365 2.84804 R6 2.08284 -0.00045 -0.00031 0.00266 0.00236 2.08520 R7 2.08466 0.00020 -0.00058 0.00659 0.00601 2.09067 R8 2.09231 -0.00112 -0.00066 0.00454 0.00388 2.09618 A1 2.04245 0.00019 -0.00044 0.01020 -0.01315 2.02930 A2 2.11629 0.00028 0.00059 0.00198 -0.01908 2.09722 A3 2.12341 -0.00040 -0.00009 0.00439 -0.01732 2.10609 A4 2.07176 -0.00005 -0.00004 -0.00031 -0.00111 2.07065 A5 2.18298 0.00018 0.00013 0.00096 0.00034 2.18332 A6 2.02841 -0.00013 -0.00009 -0.00124 -0.00208 2.02633 A7 1.94752 0.00001 0.00041 -0.00344 -0.00306 1.94447 A8 1.94787 -0.00086 0.00016 -0.00651 -0.00635 1.94152 A9 1.94518 -0.00115 -0.00241 0.01793 0.01552 1.96070 A10 1.88925 0.00040 0.00016 0.00037 0.00051 1.88975 A11 1.87501 0.00095 0.00043 0.00172 0.00212 1.87713 A12 1.85477 0.00079 0.00135 -0.01046 -0.00908 1.84569 D1 -0.00019 -0.00002 -0.00429 0.16792 0.16039 0.16020 D2 3.13188 0.00016 -0.00356 0.09175 0.08495 -3.06636 D3 -3.09150 -0.00205 -0.00631 -0.23559 -0.23865 2.95303 D4 0.04057 -0.00187 -0.00558 -0.31176 -0.31409 -0.27353 D5 0.17648 -0.00036 0.01519 -0.16580 -0.15062 0.02586 D6 2.29275 -0.00044 0.01579 -0.17232 -0.15652 2.13623 D7 -1.91970 -0.00078 0.01600 -0.17792 -0.16196 -2.08167 D8 -2.97442 -0.00018 0.01589 -0.24026 -0.22435 3.08442 D9 -0.85815 -0.00027 0.01650 -0.24678 -0.23024 -1.08840 D10 1.21258 -0.00060 0.01671 -0.25239 -0.23568 0.97689 Item Value Threshold Converged? Maximum Force 0.009782 0.000015 NO RMS Force 0.002120 0.000010 NO Maximum Displacement 0.363894 0.000060 NO RMS Displacement 0.137308 0.000040 NO Predicted change in Energy=-1.113575D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.907979 0.140648 -0.081437 2 1 0 -2.377599 -0.739486 -0.466517 3 1 0 -3.999606 0.073961 -0.052622 4 6 0 -2.257426 1.047024 0.664939 5 1 0 -1.166709 0.971287 0.751625 6 6 0 -2.893562 2.243218 1.325128 7 1 0 -3.981191 2.273646 1.141515 8 1 0 -2.726491 2.233492 2.418733 9 1 0 -2.466391 3.201027 0.963787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097372 0.000000 3 H 1.094041 1.861158 0.000000 4 C 1.342316 2.118077 2.120598 0.000000 5 H 2.101422 2.424226 3.078524 1.096774 0.000000 6 C 2.529710 3.517489 2.797714 1.507116 2.220075 7 H 2.682737 3.773094 2.502982 2.168662 3.125614 8 H 3.265545 4.157522 3.520226 2.168760 2.608702 9 H 3.263957 4.193006 3.627999 2.184652 2.589580 6 7 8 9 6 C 0.000000 7 H 1.103439 0.000000 8 H 1.106336 1.790858 0.000000 9 H 1.109252 1.785005 1.766535 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289502 -0.225957 0.045806 2 1 0 -2.247592 0.300682 -0.048747 3 1 0 -1.310609 -1.305263 -0.131896 4 6 0 -0.135439 0.456393 -0.020173 5 1 0 -0.171874 1.552553 -0.015765 6 6 0 1.239025 -0.161431 0.003095 7 1 0 1.184966 -1.262291 0.055660 8 1 0 1.817963 0.114835 -0.898286 9 1 0 1.842645 0.185456 0.866664 --------------------------------------------------------------------- Rotational constants (GHZ): 46.2270739 9.1539458 8.0342845 Standard basis: CC-pVDZ (5D, 7F) There are 75 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.1918794678 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.43D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-16733.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999325 0.036506 -0.004022 -0.000072 Ang= 4.21 deg. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=4387679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -117.908932737 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004420944 -0.009940579 0.020522872 2 1 -0.000963227 0.003961764 -0.003902314 3 1 -0.001612540 0.005071984 -0.007925266 4 6 -0.003197798 0.005979133 -0.009182751 5 1 0.000824051 0.000565272 -0.000363541 6 6 -0.000489242 -0.000806016 0.001419173 7 1 0.001101229 -0.000464858 0.000810162 8 1 -0.000330470 -0.000496279 -0.000757918 9 1 0.000247052 -0.003870422 -0.000620417 ------------------------------------------------------------------- Cartesian Forces: Max 0.020522872 RMS 0.005495145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008856295 RMS 0.003039202 Search for a local minimum. Step number 9 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 9 8 DE= 2.28D-03 DEPred=-1.11D-03 R=-2.04D+00 Trust test=-2.04D+00 RLast= 6.50D-01 DXMaxT set to 6.00D-01 ITU= -1 1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.78995. Iteration 1 RMS(Cart)= 0.10430356 RMS(Int)= 0.01182206 Iteration 2 RMS(Cart)= 0.01072679 RMS(Int)= 0.00116602 Iteration 3 RMS(Cart)= 0.00014464 RMS(Int)= 0.00115797 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00115797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07373 -0.00227 -0.00352 0.00000 -0.00352 2.07021 R2 2.06744 0.00109 0.00019 0.00000 0.00019 2.06762 R3 2.53661 -0.00512 0.00299 0.00000 0.00299 2.53960 R4 2.07260 0.00075 -0.00016 0.00000 -0.00016 2.07244 R5 2.84804 -0.00432 0.00288 0.00000 0.00288 2.85092 R6 2.08520 -0.00123 -0.00186 0.00000 -0.00186 2.08334 R7 2.09067 -0.00079 -0.00475 0.00000 -0.00475 2.08592 R8 2.09618 -0.00304 -0.00306 0.00000 -0.00306 2.09312 A1 2.02930 -0.00056 0.01039 0.00000 0.01405 2.04335 A2 2.09722 0.00212 0.01507 0.00000 0.01873 2.11594 A3 2.10609 0.00237 0.01368 0.00000 0.01734 2.12343 A4 2.07065 0.00015 0.00088 0.00000 0.00101 2.07165 A5 2.18332 0.00012 -0.00027 0.00000 -0.00014 2.18318 A6 2.02633 -0.00021 0.00164 0.00000 0.00177 2.02810 A7 1.94447 0.00066 0.00241 0.00000 0.00242 1.94689 A8 1.94152 0.00008 0.00501 0.00000 0.00501 1.94653 A9 1.96070 -0.00351 -0.01226 0.00000 -0.01226 1.94844 A10 1.88975 -0.00021 -0.00040 0.00000 -0.00040 1.88936 A11 1.87713 0.00152 -0.00167 0.00000 -0.00167 1.87546 A12 1.84569 0.00163 0.00717 0.00000 0.00717 1.85285 D1 0.16020 -0.00500 -0.12670 0.00000 -0.12665 0.03355 D2 -3.06636 -0.00413 -0.06710 0.00000 -0.06705 -3.13341 D3 2.95303 0.00798 0.18852 0.00000 0.18847 3.14150 D4 -0.27353 0.00886 0.24812 0.00000 0.24807 -0.02546 D5 0.02586 -0.00038 0.11899 0.00000 0.11899 0.14484 D6 2.13623 -0.00014 0.12364 0.00000 0.12364 2.25987 D7 -2.08167 -0.00034 0.12794 0.00000 0.12795 -1.95372 D8 3.08442 0.00049 0.17722 0.00000 0.17722 -3.02155 D9 -1.08840 0.00073 0.18188 0.00000 0.18188 -0.90652 D10 0.97689 0.00053 0.18618 0.00000 0.18618 1.16307 Item Value Threshold Converged? Maximum Force 0.008856 0.000015 NO RMS Force 0.003039 0.000010 NO Maximum Displacement 0.288849 0.000060 NO RMS Displacement 0.108622 0.000040 NO Predicted change in Energy=-2.097922D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.906801 0.114238 -0.041215 2 1 0 -2.379948 -0.742473 -0.475508 3 1 0 -3.987103 0.169971 -0.205474 4 6 0 -2.256442 1.033388 0.692448 5 1 0 -1.172796 0.930158 0.825788 6 6 0 -2.895219 2.238131 1.337861 7 1 0 -3.994465 2.203333 1.261358 8 1 0 -2.625265 2.316653 2.405280 9 1 0 -2.558915 3.181416 0.864614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095508 0.000000 3 H 1.094140 1.867732 0.000000 4 C 1.343899 2.129097 2.132356 0.000000 5 H 2.103377 2.438910 3.092202 1.096688 0.000000 6 C 2.532372 3.526728 2.802031 1.508642 2.222556 7 H 2.691473 3.781685 2.507232 2.170980 3.126102 8 H 3.303820 4.209201 3.644020 2.171772 2.554766 9 H 3.217006 4.150284 3.500515 2.176041 2.644049 6 7 8 9 6 C 0.000000 7 H 1.102455 0.000000 8 H 1.103823 1.787766 0.000000 9 H 1.107631 1.781812 1.768013 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.290902 -0.224009 0.004730 2 1 0 -2.256410 0.293501 -0.006065 3 1 0 -1.312007 -1.317872 -0.007906 4 6 0 -0.133787 0.459409 -0.004655 5 1 0 -0.169407 1.555437 0.008777 6 6 0 1.240715 -0.162471 -0.001352 7 1 0 1.191052 -1.255266 -0.138243 8 1 0 1.877169 0.257364 -0.799531 9 1 0 1.773449 0.029262 0.950635 --------------------------------------------------------------------- Rotational constants (GHZ): 46.1422671 9.1426257 8.0117195 Standard basis: CC-pVDZ (5D, 7F) There are 75 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.1477973686 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.44D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Lowest energy guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-16733.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007701 -0.000854 0.000018 Ang= 0.89 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999581 -0.028768 0.003176 0.000090 Ang= -3.32 deg. Keep R1 ints in memory in canonical form, NReq=4387679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -117.911377717 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005763450 0.003325487 0.006445762 2 1 -0.000718607 0.001765600 -0.000226166 3 1 -0.000437489 0.000372202 -0.000098790 4 6 -0.006643874 -0.001162466 -0.004628567 5 1 0.000464723 -0.000154189 0.000329117 6 6 0.000279337 -0.001104321 -0.002073275 7 1 0.000600462 -0.000276914 -0.000005763 8 1 -0.000058026 -0.000822777 0.000060958 9 1 0.000750024 -0.001942622 0.000196723 ------------------------------------------------------------------- Cartesian Forces: Max 0.006643874 RMS 0.002495960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009307604 RMS 0.002029443 Search for a local minimum. Step number 10 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 10 ITU= 0 -1 1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00185 0.01625 0.02792 0.03612 0.06715 Eigenvalues --- 0.06843 0.11227 0.15260 0.15750 0.15928 Eigenvalues --- 0.16013 0.16052 0.20025 0.26951 0.32665 Eigenvalues --- 0.36190 0.37159 0.37180 0.37230 0.37234 Eigenvalues --- 0.47283 RFO step: Lambda=-7.24480979D-04 EMin= 1.85343485D-03 Quartic linear search produced a step of 0.00572. Iteration 1 RMS(Cart)= 0.06396482 RMS(Int)= 0.00218995 Iteration 2 RMS(Cart)= 0.00227846 RMS(Int)= 0.00009039 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00009037 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07021 -0.00164 0.00001 -0.00629 -0.00628 2.06393 R2 2.06762 0.00047 0.00000 0.00213 0.00213 2.06975 R3 2.53960 -0.00931 0.00000 -0.02469 -0.02469 2.51491 R4 2.07244 0.00051 0.00000 0.00225 0.00225 2.07469 R5 2.85092 -0.00476 0.00000 -0.02473 -0.02473 2.82619 R6 2.08334 -0.00059 0.00000 -0.00243 -0.00243 2.08091 R7 2.08592 -0.00001 0.00001 -0.00034 -0.00034 2.08559 R8 2.09312 -0.00151 0.00000 -0.00509 -0.00509 2.08803 A1 2.04335 0.00011 0.00001 -0.00457 -0.00485 2.03850 A2 2.11594 0.00038 0.00000 0.00479 0.00451 2.12046 A3 2.12343 -0.00046 0.00000 0.00102 0.00075 2.12418 A4 2.07165 0.00000 0.00000 0.00519 0.00517 2.07683 A5 2.18318 0.00014 0.00000 0.00437 0.00436 2.18753 A6 2.02810 -0.00014 0.00000 -0.00981 -0.00983 2.01827 A7 1.94689 0.00015 0.00000 0.00105 0.00105 1.94793 A8 1.94653 -0.00068 -0.00001 -0.00610 -0.00613 1.94040 A9 1.94844 -0.00167 0.00002 -0.01139 -0.01140 1.93704 A10 1.88936 0.00028 0.00000 0.00328 0.00328 1.89264 A11 1.87546 0.00108 0.00000 0.00984 0.00985 1.88531 A12 1.85285 0.00098 -0.00001 0.00436 0.00429 1.85715 D1 0.03355 -0.00104 0.00019 -0.02748 -0.02726 0.00629 D2 -3.13341 -0.00072 0.00010 -0.03944 -0.03936 3.11041 D3 3.14150 0.00003 -0.00029 0.01768 0.01742 -3.12426 D4 -0.02546 0.00035 -0.00038 0.00572 0.00532 -0.02014 D5 0.14484 -0.00037 -0.00018 -0.12442 -0.12462 0.02022 D6 2.25987 -0.00038 -0.00019 -0.12374 -0.12397 2.13590 D7 -1.95372 -0.00070 -0.00019 -0.12987 -0.13006 -2.08378 D8 -3.02155 -0.00005 -0.00027 -0.13592 -0.13617 3.12546 D9 -0.90652 -0.00006 -0.00028 -0.13524 -0.13553 -1.04204 D10 1.16307 -0.00038 -0.00028 -0.14137 -0.14161 1.02146 Item Value Threshold Converged? Maximum Force 0.009308 0.000015 NO RMS Force 0.002029 0.000010 NO Maximum Displacement 0.141879 0.000060 NO RMS Displacement 0.063967 0.000040 NO Predicted change in Energy=-4.017874D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.909206 0.106544 -0.007693 2 1 0 -2.378484 -0.723127 -0.479758 3 1 0 -3.996350 0.135123 -0.137714 4 6 0 -2.262339 1.043383 0.681514 5 1 0 -1.169871 0.979921 0.769986 6 6 0 -2.895965 2.233345 1.328965 7 1 0 -3.987835 2.239245 1.186279 8 1 0 -2.685301 2.257293 2.412053 9 1 0 -2.491604 3.173091 0.911520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092184 0.000000 3 H 1.095264 1.863083 0.000000 4 C 1.330831 2.117215 2.121995 0.000000 5 H 2.095915 2.433717 3.086517 1.097881 0.000000 6 C 2.511994 3.504282 2.786491 1.495555 2.205206 7 H 2.671596 3.760497 2.486033 2.159215 3.114502 8 H 3.245154 4.164085 3.567038 2.155745 2.573828 9 H 3.228475 4.138715 3.548859 2.154326 2.564567 6 7 8 9 6 C 0.000000 7 H 1.101170 0.000000 8 H 1.103645 1.788699 0.000000 9 H 1.104938 1.785013 1.768559 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280675 -0.219193 -0.000607 2 1 0 -2.243223 0.296501 0.020049 3 1 0 -1.307081 -1.314134 -0.003865 4 6 0 -0.131981 0.452779 -0.008876 5 1 0 -0.157271 1.550179 0.011500 6 6 0 1.230699 -0.163405 0.001374 7 1 0 1.178432 -1.263322 -0.003779 8 1 0 1.822013 0.162084 -0.871802 9 1 0 1.798874 0.147611 0.896547 --------------------------------------------------------------------- Rotational constants (GHZ): 46.6306801 9.2831113 8.1350498 Standard basis: CC-pVDZ (5D, 7F) There are 75 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.5839349917 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.24D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-16733.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999781 0.020809 -0.001991 0.000576 Ang= 2.40 deg. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=4387679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -117.911585203 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002533515 -0.004421486 -0.003296401 2 1 0.000210688 -0.000914890 0.000171435 3 1 0.000037848 0.000217005 0.000314046 4 6 0.004034341 0.003891766 -0.000062428 5 1 0.000049435 -0.001052160 0.000358081 6 6 -0.001376286 0.001908100 0.001159287 7 1 -0.000261084 0.000126696 0.000487946 8 1 -0.000242680 0.000317845 0.000676418 9 1 0.000081252 -0.000072877 0.000191615 ------------------------------------------------------------------- Cartesian Forces: Max 0.004421486 RMS 0.001704277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006170391 RMS 0.001383903 Search for a local minimum. Step number 11 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 10 11 DE= -2.07D-04 DEPred=-4.02D-04 R= 5.16D-01 TightC=F SS= 1.41D+00 RLast= 3.30D-01 DXNew= 1.0091D+00 9.9131D-01 Trust test= 5.16D-01 RLast= 3.30D-01 DXMaxT set to 9.91D-01 ITU= 1 0 -1 1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.01807 0.02832 0.03817 0.06728 Eigenvalues --- 0.06927 0.10780 0.15565 0.15740 0.16019 Eigenvalues --- 0.16038 0.16284 0.20042 0.29857 0.32635 Eigenvalues --- 0.36552 0.37101 0.37212 0.37228 0.37262 Eigenvalues --- 0.56356 RFO step: Lambda=-1.32814531D-04 EMin= 1.94319972D-03 Quartic linear search produced a step of -0.30060. Iteration 1 RMS(Cart)= 0.01694854 RMS(Int)= 0.00020041 Iteration 2 RMS(Cart)= 0.00023791 RMS(Int)= 0.00009596 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06393 0.00072 0.00189 0.00116 0.00305 2.06697 R2 2.06975 -0.00007 -0.00064 0.00117 0.00053 2.07028 R3 2.51491 0.00617 0.00742 0.00269 0.01012 2.52502 R4 2.07469 0.00014 -0.00068 0.00166 0.00098 2.07568 R5 2.82619 0.00366 0.00743 0.00417 0.01160 2.83779 R6 2.08091 0.00020 0.00073 0.00080 0.00153 2.08244 R7 2.08559 0.00062 0.00010 0.00252 0.00262 2.08821 R8 2.08803 -0.00010 0.00153 -0.00091 0.00062 2.08865 A1 2.03850 0.00018 0.00146 0.00217 0.00370 2.04220 A2 2.12046 0.00036 -0.00136 0.00351 0.00222 2.12267 A3 2.12418 -0.00054 -0.00022 -0.00571 -0.00587 2.11831 A4 2.07683 -0.00096 -0.00156 -0.00593 -0.00774 2.06909 A5 2.18753 0.00047 -0.00131 0.00198 0.00041 2.18794 A6 2.01827 0.00051 0.00295 0.00517 0.00786 2.02614 A7 1.94793 0.00044 -0.00032 0.00294 0.00262 1.95055 A8 1.94040 0.00048 0.00184 -0.00098 0.00087 1.94127 A9 1.93704 -0.00008 0.00343 -0.00310 0.00033 1.93737 A10 1.89264 -0.00061 -0.00099 -0.00283 -0.00381 1.88883 A11 1.88531 -0.00002 -0.00296 0.00421 0.00124 1.88655 A12 1.85715 -0.00026 -0.00129 -0.00025 -0.00153 1.85562 D1 0.00629 0.00013 0.00819 -0.01829 -0.00999 -0.00371 D2 3.11041 0.00095 0.01183 0.02277 0.03450 -3.13828 D3 -3.12426 -0.00054 -0.00524 -0.01494 -0.02008 3.13884 D4 -0.02014 0.00029 -0.00160 0.02611 0.02441 0.00427 D5 0.02022 -0.00025 0.03746 -0.07973 -0.04234 -0.02211 D6 2.13590 -0.00040 0.03727 -0.08200 -0.04479 2.09111 D7 -2.08378 -0.00047 0.03910 -0.08495 -0.04593 -2.12971 D8 3.12546 0.00052 0.04093 -0.04012 0.00089 3.12635 D9 -1.04204 0.00037 0.04074 -0.04238 -0.00157 -1.04361 D10 1.02146 0.00030 0.04257 -0.04533 -0.00271 1.01875 Item Value Threshold Converged? Maximum Force 0.006170 0.000015 NO RMS Force 0.001384 0.000010 NO Maximum Displacement 0.040157 0.000060 NO RMS Displacement 0.016938 0.000040 NO Predicted change in Energy=-1.145781D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.907906 0.101411 -0.010726 2 1 0 -2.379114 -0.738971 -0.469558 3 1 0 -3.996691 0.128543 -0.129184 4 6 0 -2.257637 1.054177 0.663643 5 1 0 -1.165676 0.979659 0.756119 6 6 0 -2.897368 2.239040 1.328422 7 1 0 -3.989014 2.251555 1.178378 8 1 0 -2.697886 2.244013 2.415289 9 1 0 -2.485663 3.185390 0.932770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093796 0.000000 3 H 1.095547 1.866814 0.000000 4 C 1.336184 2.124684 2.123601 0.000000 5 H 2.096363 2.434831 3.085905 1.098401 0.000000 6 C 2.522477 3.517082 2.790578 1.501695 2.216377 7 H 2.684378 3.775012 2.493383 2.167102 3.125262 8 H 3.243517 4.161989 3.554779 2.162821 2.588263 9 H 3.252599 4.168751 3.571451 2.160207 2.576591 6 7 8 9 6 C 0.000000 7 H 1.101981 0.000000 8 H 1.105033 1.788020 0.000000 9 H 1.105268 1.786738 1.768924 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285826 -0.221040 -0.000397 2 1 0 -2.251462 0.292705 -0.001752 3 1 0 -1.305041 -1.316418 0.000216 4 6 0 -0.132944 0.454421 0.001515 5 1 0 -0.167737 1.552265 -0.001862 6 6 0 1.235981 -0.162932 -0.000602 7 1 0 1.187716 -1.263687 0.018633 8 1 0 1.811083 0.142174 -0.893499 9 1 0 1.822174 0.170274 0.875166 --------------------------------------------------------------------- Rotational constants (GHZ): 46.4702860 9.2120697 8.0754595 Standard basis: CC-pVDZ (5D, 7F) There are 75 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.3783904587 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.31D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-16733.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004124 -0.000854 -0.000773 Ang= 0.49 deg. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=4387679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -117.911678051 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210650 0.000061077 -0.000212991 2 1 -0.000195740 0.000443380 0.000241945 3 1 0.000247253 -0.000110544 -0.000061581 4 6 -0.000006546 -0.000516694 0.000520511 5 1 -0.000290424 0.000357390 0.000042756 6 6 0.000265565 0.000429815 -0.000591951 7 1 0.000388903 -0.000204801 0.000152521 8 1 -0.000006221 -0.000176958 -0.000278385 9 1 -0.000192141 -0.000282665 0.000187174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591951 RMS 0.000291784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000614544 RMS 0.000249452 Search for a local minimum. Step number 12 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 8 10 11 12 DE= -9.28D-05 DEPred=-1.15D-04 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 9.31D-02 DXNew= 1.6672D+00 2.7928D-01 Trust test= 8.10D-01 RLast= 9.31D-02 DXMaxT set to 9.91D-01 ITU= 1 1 0 -1 1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.01904 0.02838 0.03793 0.06661 Eigenvalues --- 0.06944 0.11534 0.15558 0.15726 0.16026 Eigenvalues --- 0.16040 0.16482 0.20044 0.30454 0.32982 Eigenvalues --- 0.36561 0.37058 0.37215 0.37227 0.37377 Eigenvalues --- 0.56489 RFO step: Lambda=-8.30956161D-06 EMin= 2.12313178D-03 Quartic linear search produced a step of -0.15425. Iteration 1 RMS(Cart)= 0.00894134 RMS(Int)= 0.00004510 Iteration 2 RMS(Cart)= 0.00005215 RMS(Int)= 0.00001203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06697 -0.00054 -0.00047 -0.00101 -0.00148 2.06549 R2 2.07028 -0.00024 -0.00008 -0.00086 -0.00094 2.06934 R3 2.52502 -0.00019 -0.00156 0.00135 -0.00021 2.52481 R4 2.07568 -0.00031 -0.00015 -0.00092 -0.00107 2.07460 R5 2.83779 -0.00061 -0.00179 0.00023 -0.00156 2.83623 R6 2.08244 -0.00041 -0.00024 -0.00097 -0.00120 2.08124 R7 2.08821 -0.00028 -0.00040 -0.00059 -0.00100 2.08721 R8 2.08865 -0.00038 -0.00010 -0.00092 -0.00101 2.08764 A1 2.04220 -0.00004 -0.00057 0.00031 -0.00026 2.04194 A2 2.12267 -0.00019 -0.00034 -0.00119 -0.00153 2.12114 A3 2.11831 0.00024 0.00090 0.00088 0.00179 2.12010 A4 2.06909 0.00034 0.00119 0.00124 0.00247 2.07156 A5 2.18794 -0.00002 -0.00006 -0.00034 -0.00037 2.18757 A6 2.02614 -0.00032 -0.00121 -0.00090 -0.00208 2.02406 A7 1.95055 -0.00016 -0.00040 -0.00059 -0.00099 1.94956 A8 1.94127 -0.00029 -0.00013 -0.00145 -0.00158 1.93969 A9 1.93737 0.00025 -0.00005 0.00194 0.00189 1.93925 A10 1.88883 0.00007 0.00059 -0.00114 -0.00055 1.88828 A11 1.88655 0.00008 -0.00019 0.00103 0.00084 1.88739 A12 1.85562 0.00007 0.00024 0.00024 0.00048 1.85610 D1 -0.00371 0.00006 0.00154 0.00195 0.00348 -0.00023 D2 -3.13828 -0.00008 -0.00532 0.00179 -0.00352 3.14139 D3 3.13884 0.00009 0.00310 -0.00076 0.00233 3.14117 D4 0.00427 -0.00005 -0.00377 -0.00092 -0.00467 -0.00040 D5 -0.02211 0.00025 0.00653 0.01622 0.02276 0.00065 D6 2.09111 0.00001 0.00691 0.01335 0.02026 2.11137 D7 -2.12971 0.00007 0.00708 0.01397 0.02106 -2.10865 D8 3.12635 0.00011 -0.00014 0.01606 0.01591 -3.14092 D9 -1.04361 -0.00012 0.00024 0.01318 0.01342 -1.03020 D10 1.01875 -0.00006 0.00042 0.01381 0.01422 1.03297 Item Value Threshold Converged? Maximum Force 0.000615 0.000015 NO RMS Force 0.000249 0.000010 NO Maximum Displacement 0.018011 0.000060 NO RMS Displacement 0.008940 0.000040 NO Predicted change in Energy=-7.133926D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908459 0.103463 -0.012933 2 1 0 -2.379383 -0.736637 -0.470080 3 1 0 -3.995925 0.133370 -0.138049 4 6 0 -2.258331 1.051388 0.668137 5 1 0 -1.167438 0.976021 0.765650 6 6 0 -2.896740 2.238504 1.328284 7 1 0 -3.989054 2.244162 1.187655 8 1 0 -2.688672 2.250751 2.412947 9 1 0 -2.492952 3.183793 0.923540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093011 0.000000 3 H 1.095049 1.865574 0.000000 4 C 1.336070 2.123023 2.124129 0.000000 5 H 2.097308 2.434962 3.086596 1.097833 0.000000 6 C 2.521389 3.514718 2.791045 1.500868 2.213799 7 H 2.681733 3.771511 2.492586 2.165181 3.122145 8 H 3.247160 4.163171 3.563677 2.160562 2.579278 9 H 3.246237 4.162312 3.562440 2.160422 2.579956 6 7 8 9 6 C 0.000000 7 H 1.101344 0.000000 8 H 1.104507 1.786722 0.000000 9 H 1.104732 1.786332 1.768391 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285431 -0.220812 0.000016 2 1 0 -2.249536 0.294139 0.000252 3 1 0 -1.306704 -1.315654 -0.000360 4 6 0 -0.132576 0.454473 -0.000030 5 1 0 -0.164537 1.551841 -0.000045 6 6 0 1.235300 -0.163200 -0.000091 7 1 0 1.185335 -1.263410 -0.000756 8 1 0 1.816427 0.156096 -0.883424 9 1 0 1.815258 0.154221 0.884965 --------------------------------------------------------------------- Rotational constants (GHZ): 46.4912545 9.2207367 8.0824825 Standard basis: CC-pVDZ (5D, 7F) There are 75 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.4075297668 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.31D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-16733.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002903 0.000305 0.000278 Ang= -0.34 deg. Keep R1 ints in memory in canonical form, NReq=4387679. 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(RB3LYP) = -117.911685107 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145772 0.000040093 0.000060796 2 1 0.000006704 -0.000030281 -0.000014584 3 1 -0.000048171 0.000019992 -0.000008541 4 6 -0.000178222 -0.000059689 -0.000035866 5 1 0.000056882 0.000004137 -0.000007100 6 6 0.000026216 0.000128255 -0.000107375 7 1 -0.000027258 -0.000020112 0.000029270 8 1 0.000004659 -0.000031249 0.000069174 9 1 0.000013417 -0.000051145 0.000014226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178222 RMS 0.000063796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090848 RMS 0.000036313 Search for a local minimum. Step number 13 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 8 10 11 12 13 DE= -7.06D-06 DEPred=-7.13D-06 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 4.58D-02 DXNew= 1.6672D+00 1.3728D-01 Trust test= 9.89D-01 RLast= 4.58D-02 DXMaxT set to 9.91D-01 ITU= 1 1 1 0 -1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00212 0.01877 0.02831 0.03837 0.06366 Eigenvalues --- 0.06942 0.12165 0.15518 0.15733 0.15969 Eigenvalues --- 0.16031 0.16332 0.20065 0.30542 0.33722 Eigenvalues --- 0.36224 0.37056 0.37219 0.37227 0.37586 Eigenvalues --- 0.56658 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-8.72119393D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97355 0.02645 Iteration 1 RMS(Cart)= 0.00041043 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06549 0.00003 0.00004 0.00005 0.00008 2.06558 R2 2.06934 0.00005 0.00002 0.00016 0.00018 2.06953 R3 2.52481 -0.00009 0.00001 -0.00023 -0.00022 2.52459 R4 2.07460 0.00006 0.00003 0.00017 0.00020 2.07480 R5 2.83623 0.00002 0.00004 -0.00002 0.00002 2.83625 R6 2.08124 0.00002 0.00003 0.00004 0.00008 2.08132 R7 2.08721 0.00007 0.00003 0.00019 0.00022 2.08743 R8 2.08764 -0.00004 0.00003 -0.00016 -0.00013 2.08751 A1 2.04194 0.00000 0.00001 -0.00002 -0.00001 2.04193 A2 2.12114 0.00002 0.00004 0.00021 0.00025 2.12139 A3 2.12010 -0.00003 -0.00005 -0.00019 -0.00024 2.11986 A4 2.07156 -0.00004 -0.00007 -0.00021 -0.00028 2.07128 A5 2.18757 0.00008 0.00001 0.00047 0.00048 2.18805 A6 2.02406 -0.00004 0.00005 -0.00026 -0.00020 2.02386 A7 1.94956 0.00001 0.00003 0.00010 0.00012 1.94968 A8 1.93969 -0.00004 0.00004 -0.00043 -0.00039 1.93930 A9 1.93925 -0.00002 -0.00005 -0.00006 -0.00011 1.93914 A10 1.88828 -0.00001 0.00001 -0.00028 -0.00026 1.88801 A11 1.88739 0.00003 -0.00002 0.00051 0.00049 1.88788 A12 1.85610 0.00003 -0.00001 0.00019 0.00017 1.85627 D1 -0.00023 0.00000 -0.00009 0.00034 0.00025 0.00002 D2 3.14139 0.00000 0.00009 0.00003 0.00012 3.14151 D3 3.14117 0.00001 -0.00006 0.00048 0.00042 3.14159 D4 -0.00040 0.00001 0.00012 0.00017 0.00029 -0.00010 D5 0.00065 0.00002 -0.00060 0.00042 -0.00018 0.00046 D6 2.11137 -0.00001 -0.00054 -0.00017 -0.00071 2.11066 D7 -2.10865 -0.00002 -0.00056 -0.00026 -0.00081 -2.10946 D8 -3.14092 0.00002 -0.00042 0.00012 -0.00030 -3.14123 D9 -1.03020 -0.00001 -0.00035 -0.00047 -0.00083 -1.03103 D10 1.03297 -0.00002 -0.00038 -0.00056 -0.00094 1.03203 Item Value Threshold Converged? Maximum Force 0.000091 0.000015 NO RMS Force 0.000036 0.000010 NO Maximum Displacement 0.000942 0.000060 NO RMS Displacement 0.000410 0.000040 NO Predicted change in Energy=-1.117377D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908347 0.103296 -0.012856 2 1 0 -2.379192 -0.736877 -0.469883 3 1 0 -3.995901 0.133152 -0.138081 4 6 0 -2.258623 1.051487 0.668001 5 1 0 -1.167588 0.976332 0.765269 6 6 0 -2.896821 2.238706 1.328188 7 1 0 -3.989199 2.244605 1.187746 8 1 0 -2.688830 2.250308 2.412990 9 1 0 -2.492454 3.183807 0.923778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093056 0.000000 3 H 1.095147 1.865689 0.000000 4 C 1.335954 2.123102 2.123968 0.000000 5 H 2.097120 2.434886 3.086478 1.097938 0.000000 6 C 2.521608 3.514982 2.791286 1.500877 2.213756 7 H 2.682328 3.772147 2.493209 2.165307 3.122257 8 H 3.246933 4.162944 3.563530 2.160378 2.579181 9 H 3.246506 4.162558 3.562919 2.160299 2.579408 6 7 8 9 6 C 0.000000 7 H 1.101385 0.000000 8 H 1.104621 1.786677 0.000000 9 H 1.104662 1.786624 1.768541 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285527 -0.220706 0.000003 2 1 0 -2.249664 0.294280 0.000065 3 1 0 -1.306832 -1.315646 -0.000047 4 6 0 -0.132595 0.454215 -0.000032 5 1 0 -0.164575 1.551687 0.000021 6 6 0 1.235424 -0.163164 -0.000014 7 1 0 1.185830 -1.263432 -0.000443 8 1 0 1.815984 0.155917 -0.883941 9 1 0 1.815446 0.155127 0.884600 --------------------------------------------------------------------- Rotational constants (GHZ): 46.5056420 9.2193619 8.0819299 Standard basis: CC-pVDZ (5D, 7F) There are 75 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.4069472564 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.31D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-16733.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000105 -0.000016 -0.000015 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4387679. 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(RB3LYP) = -117.911685222 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031515 -0.000026139 -0.000016297 2 1 0.000000801 0.000004614 0.000002771 3 1 0.000006251 -0.000004665 -0.000002325 4 6 0.000020236 0.000005281 0.000006902 5 1 -0.000000394 0.000012260 0.000007363 6 6 0.000005002 0.000029850 -0.000013930 7 1 0.000003453 -0.000002173 0.000004123 8 1 -0.000000488 -0.000005917 0.000002998 9 1 -0.000003346 -0.000013113 0.000008395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031515 RMS 0.000012426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038817 RMS 0.000009513 Search for a local minimum. Step number 14 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 8 10 11 12 13 14 DE= -1.15D-07 DEPred=-1.12D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.09D-03 DXMaxT set to 9.91D-01 ITU= 0 1 1 1 0 -1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00206 0.01893 0.02837 0.03836 0.05791 Eigenvalues --- 0.06945 0.13203 0.14910 0.15721 0.15877 Eigenvalues --- 0.16078 0.16245 0.19573 0.30471 0.34419 Eigenvalues --- 0.35877 0.37031 0.37223 0.37255 0.37500 Eigenvalues --- 0.59996 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-5.14534187D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.03507 -0.03495 -0.00012 Iteration 1 RMS(Cart)= 0.00036985 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06558 0.00000 0.00000 -0.00002 -0.00001 2.06556 R2 2.06953 -0.00001 0.00001 -0.00003 -0.00002 2.06951 R3 2.52459 0.00004 -0.00001 0.00008 0.00007 2.52466 R4 2.07480 0.00000 0.00001 -0.00001 0.00000 2.07480 R5 2.83625 0.00001 0.00000 0.00001 0.00001 2.83626 R6 2.08132 0.00000 0.00000 -0.00002 -0.00002 2.08130 R7 2.08743 0.00000 0.00001 0.00002 0.00003 2.08746 R8 2.08751 -0.00002 0.00000 -0.00005 -0.00006 2.08745 A1 2.04193 0.00000 0.00000 0.00000 0.00000 2.04193 A2 2.12139 -0.00001 0.00001 -0.00008 -0.00007 2.12133 A3 2.11986 0.00001 -0.00001 0.00007 0.00007 2.11993 A4 2.07128 0.00001 -0.00001 0.00009 0.00009 2.07136 A5 2.18805 0.00001 0.00002 0.00005 0.00006 2.18811 A6 2.02386 -0.00002 -0.00001 -0.00014 -0.00015 2.02371 A7 1.94968 0.00000 0.00000 0.00001 0.00001 1.94970 A8 1.93930 -0.00001 -0.00001 -0.00011 -0.00013 1.93917 A9 1.93914 0.00000 0.00000 0.00008 0.00008 1.93922 A10 1.88801 0.00000 -0.00001 -0.00005 -0.00006 1.88795 A11 1.88788 0.00000 0.00002 0.00008 0.00010 1.88798 A12 1.85627 0.00000 0.00001 -0.00001 0.00000 1.85627 D1 0.00002 0.00000 0.00001 -0.00004 -0.00003 -0.00001 D2 3.14151 0.00000 0.00000 0.00004 0.00004 3.14155 D3 3.14159 0.00000 0.00001 0.00002 0.00003 -3.14156 D4 -0.00010 0.00000 0.00001 0.00009 0.00010 0.00000 D5 0.00046 0.00000 0.00000 -0.00065 -0.00065 -0.00019 D6 2.11066 0.00000 -0.00002 -0.00079 -0.00081 2.10986 D7 -2.10946 0.00000 -0.00003 -0.00082 -0.00084 -2.11030 D8 -3.14123 0.00000 -0.00001 -0.00057 -0.00058 3.14137 D9 -1.03103 0.00000 -0.00003 -0.00071 -0.00074 -1.03177 D10 1.03203 0.00000 -0.00003 -0.00074 -0.00077 1.03126 Item Value Threshold Converged? Maximum Force 0.000039 0.000015 NO RMS Force 0.000010 0.000010 YES Maximum Displacement 0.000776 0.000060 NO RMS Displacement 0.000370 0.000040 NO Predicted change in Energy=-8.773595D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908405 0.103182 -0.012772 2 1 0 -2.379166 -0.736935 -0.469790 3 1 0 -3.995970 0.132835 -0.137848 4 6 0 -2.258653 1.051570 0.667855 5 1 0 -1.167589 0.976650 0.764967 6 6 0 -2.896804 2.238777 1.328121 7 1 0 -3.989140 2.244903 1.187431 8 1 0 -2.689122 2.249929 2.413000 9 1 0 -2.492104 3.183905 0.924188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093049 0.000000 3 H 1.095135 1.865674 0.000000 4 C 1.335991 2.123090 2.124030 0.000000 5 H 2.097204 2.434937 3.086558 1.097936 0.000000 6 C 2.521685 3.515010 2.791456 1.500882 2.213660 7 H 2.682433 3.772235 2.493441 2.165315 3.122193 8 H 3.246687 4.162681 3.563252 2.160300 2.579208 9 H 3.246853 4.162802 3.563504 2.160337 2.579082 6 7 8 9 6 C 0.000000 7 H 1.101376 0.000000 8 H 1.104635 1.786642 0.000000 9 H 1.104631 1.786655 1.768527 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285579 -0.220689 -0.000004 2 1 0 -2.249648 0.294411 0.000024 3 1 0 -1.307014 -1.315615 0.000008 4 6 0 -0.132578 0.454189 -0.000005 5 1 0 -0.164406 1.551664 0.000013 6 6 0 1.235450 -0.163181 0.000007 7 1 0 1.185880 -1.263441 0.000211 8 1 0 1.815619 0.155363 -0.884386 9 1 0 1.815819 0.155707 0.884141 --------------------------------------------------------------------- Rotational constants (GHZ): 46.5072561 9.2188944 8.0816128 Standard basis: CC-pVDZ (5D, 7F) There are 75 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.4062245626 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.31D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-16733.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000110 -0.000018 0.000013 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4387679. 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(RB3LYP) = -117.911685229 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004791 0.000008632 0.000003203 2 1 0.000000896 -0.000001356 0.000001478 3 1 0.000000528 0.000000029 0.000000371 4 6 -0.000001019 -0.000006486 -0.000010690 5 1 0.000000494 -0.000001799 0.000000921 6 6 -0.000002440 0.000001375 0.000007590 7 1 -0.000001761 0.000001737 0.000000604 8 1 -0.000000846 0.000000349 -0.000000672 9 1 -0.000000642 -0.000002481 -0.000002806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010690 RMS 0.000003663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010529 RMS 0.000002615 Search for a local minimum. Step number 15 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 8 10 11 12 13 14 15 DE= -6.88D-09 DEPred=-8.77D-09 R= 7.84D-01 Trust test= 7.84D-01 RLast= 1.84D-03 DXMaxT set to 9.91D-01 ITU= 0 0 1 1 1 0 -1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00250 0.01877 0.02828 0.03861 0.05943 Eigenvalues --- 0.06947 0.13290 0.13901 0.15786 0.15946 Eigenvalues --- 0.16072 0.16391 0.19650 0.30424 0.34448 Eigenvalues --- 0.35698 0.37058 0.37217 0.37244 0.37442 Eigenvalues --- 0.61324 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-4.21562004D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.80026 0.21308 -0.01235 -0.00099 Iteration 1 RMS(Cart)= 0.00010667 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R2 2.06951 0.00000 0.00001 -0.00001 0.00000 2.06951 R3 2.52466 -0.00001 -0.00002 0.00000 -0.00002 2.52464 R4 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 R5 2.83626 0.00001 0.00000 0.00002 0.00002 2.83627 R6 2.08130 0.00000 0.00000 0.00000 0.00000 2.08130 R7 2.08746 0.00000 0.00000 0.00000 0.00000 2.08745 R8 2.08745 0.00000 0.00001 -0.00001 0.00000 2.08745 A1 2.04193 0.00000 0.00000 0.00000 0.00000 2.04193 A2 2.12133 0.00000 0.00002 -0.00002 0.00000 2.12133 A3 2.11993 0.00000 -0.00001 0.00001 0.00000 2.11993 A4 2.07136 0.00000 -0.00002 0.00001 -0.00001 2.07135 A5 2.18811 0.00000 -0.00001 0.00000 0.00000 2.18811 A6 2.02371 0.00000 0.00002 -0.00002 0.00001 2.02372 A7 1.94970 0.00000 0.00000 0.00002 0.00002 1.94971 A8 1.93917 0.00000 0.00002 -0.00001 0.00001 1.93918 A9 1.93922 -0.00001 -0.00002 -0.00002 -0.00004 1.93919 A10 1.88795 0.00000 0.00001 -0.00001 0.00000 1.88795 A11 1.88798 0.00000 -0.00001 0.00000 -0.00001 1.88797 A12 1.85627 0.00000 0.00000 0.00001 0.00002 1.85629 D1 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D2 3.14155 0.00000 -0.00001 0.00006 0.00005 -3.14159 D3 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D4 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00001 D5 -0.00019 0.00000 0.00015 0.00004 0.00019 0.00000 D6 2.10986 0.00000 0.00017 0.00004 0.00021 2.11007 D7 -2.11030 0.00000 0.00018 0.00004 0.00021 -2.11009 D8 3.14137 0.00000 0.00013 0.00009 0.00022 -3.14159 D9 -1.03177 0.00000 0.00015 0.00010 0.00025 -1.03152 D10 1.03126 0.00000 0.00016 0.00009 0.00025 1.03151 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000239 0.000060 NO RMS Displacement 0.000107 0.000040 NO Predicted change in Energy=-8.289267D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908394 0.103211 -0.012811 2 1 0 -2.379161 -0.736934 -0.469785 3 1 0 -3.995951 0.132904 -0.137948 4 6 0 -2.258655 1.051555 0.667872 5 1 0 -1.167602 0.976575 0.765066 6 6 0 -2.896812 2.238769 1.328137 7 1 0 -3.989164 2.244846 1.187558 8 1 0 -2.689018 2.250015 2.412991 9 1 0 -2.492197 3.183874 0.924072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093049 0.000000 3 H 1.095136 1.865676 0.000000 4 C 1.335981 2.123082 2.124021 0.000000 5 H 2.097192 2.434922 3.086548 1.097937 0.000000 6 C 2.521683 3.515010 2.791448 1.500890 2.213674 7 H 2.682453 3.772255 2.493454 2.165336 3.122215 8 H 3.246754 4.162724 3.563359 2.160315 2.579150 9 H 3.246761 4.162734 3.563367 2.160316 2.579148 6 7 8 9 6 C 0.000000 7 H 1.101378 0.000000 8 H 1.104632 1.786643 0.000000 9 H 1.104629 1.786648 1.768534 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285574 -0.220693 0.000000 2 1 0 -2.249647 0.294401 -0.000006 3 1 0 -1.306999 -1.315619 0.000004 4 6 0 -0.132586 0.454188 0.000002 5 1 0 -0.164429 1.551664 -0.000002 6 6 0 1.235453 -0.163178 0.000001 7 1 0 1.185909 -1.263441 0.000001 8 1 0 1.815702 0.155541 -0.884274 9 1 0 1.815713 0.155552 0.884260 --------------------------------------------------------------------- Rotational constants (GHZ): 46.5071520 9.2189069 8.0816227 Standard basis: CC-pVDZ (5D, 7F) There are 75 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.4062666991 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.31D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-16733.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 0.000005 -0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4387679. 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(RB3LYP) = -117.911685229 A.U. after 5 cycles NFock= 5 Conv=0.72D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001161 -0.000000120 -0.000000250 2 1 0.000000745 -0.000000385 -0.000000349 3 1 0.000000587 -0.000000397 -0.000000059 4 6 0.000000763 -0.000000126 0.000000234 5 1 -0.000000220 0.000000593 0.000000337 6 6 0.000000101 -0.000000627 0.000002082 7 1 -0.000000337 0.000000196 -0.000000566 8 1 -0.000000258 -0.000000069 -0.000000697 9 1 -0.000000220 0.000000935 -0.000000732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002082 RMS 0.000000643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001146 RMS 0.000000419 Search for a local minimum. Step number 16 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 8 10 11 12 13 14 15 16 DE= -7.63D-10 DEPred=-8.29D-10 R= 9.20D-01 Trust test= 9.20D-01 RLast= 5.51D-04 DXMaxT set to 9.91D-01 ITU= 0 0 0 1 1 1 0 -1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00247 0.01919 0.02895 0.03919 0.05938 Eigenvalues --- 0.06949 0.13278 0.13547 0.15785 0.15971 Eigenvalues --- 0.16057 0.16449 0.19665 0.30312 0.34524 Eigenvalues --- 0.36195 0.37026 0.37155 0.37227 0.37399 Eigenvalues --- 0.63290 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.03297904D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.99137 0.00703 -0.00272 0.00427 0.00004 Iteration 1 RMS(Cart)= 0.00000528 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 2.06556 0.00000 0.00000 0.00000 0.00000 2.06557 R2 2.06951 0.00000 0.00000 0.00000 0.00000 2.06951 R3 2.52464 0.00000 0.00000 0.00000 0.00000 2.52464 R4 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 R5 2.83627 0.00000 0.00000 0.00000 0.00000 2.83627 R6 2.08130 0.00000 0.00000 0.00000 0.00000 2.08130 R7 2.08745 0.00000 0.00000 0.00000 0.00000 2.08745 R8 2.08745 0.00000 0.00000 0.00000 0.00000 2.08745 A1 2.04193 0.00000 0.00000 0.00000 0.00000 2.04193 A2 2.12133 0.00000 0.00000 0.00000 0.00000 2.12133 A3 2.11993 0.00000 0.00000 0.00000 0.00000 2.11993 A4 2.07135 0.00000 0.00000 0.00000 0.00000 2.07136 A5 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 A6 2.02372 0.00000 0.00000 0.00000 0.00000 2.02372 A7 1.94971 0.00000 0.00000 0.00000 0.00000 1.94971 A8 1.93918 0.00000 0.00000 0.00000 0.00000 1.93918 A9 1.93919 0.00000 0.00000 0.00000 0.00000 1.93918 A10 1.88795 0.00000 0.00000 0.00000 0.00000 1.88796 A11 1.88797 0.00000 0.00000 0.00000 -0.00001 1.88796 A12 1.85629 0.00000 0.00000 0.00000 0.00000 1.85629 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D6 2.11007 0.00000 0.00000 0.00001 0.00001 2.11008 D7 -2.11009 0.00000 0.00000 0.00001 0.00001 -2.11007 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.03152 0.00000 0.00000 0.00000 0.00001 -1.03152 D10 1.03151 0.00000 0.00000 0.00001 0.00001 1.03152 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000012 0.000060 YES RMS Displacement 0.000005 0.000040 YES Predicted change in Energy=-1.299969D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.093 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0951 -DE/DX = 0.0 ! ! R3 R(1,4) 1.336 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0979 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5009 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1014 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1046 -DE/DX = 0.0 ! ! R8 R(6,9) 1.1046 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.9941 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.5431 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.4628 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.6799 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.3696 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.9506 -DE/DX = 0.0 ! ! A7 A(4,6,7) 111.7104 -DE/DX = 0.0 ! ! A8 A(4,6,8) 111.107 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.1072 -DE/DX = 0.0 ! ! A10 A(7,6,8) 108.1718 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.1725 -DE/DX = 0.0 ! ! A12 A(8,6,9) 106.3575 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0001 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0004 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0001 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0004 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -0.0001 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 120.8978 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -120.8991 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -179.9998 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -59.1019 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 59.1012 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908394 0.103211 -0.012811 2 1 0 -2.379161 -0.736934 -0.469785 3 1 0 -3.995951 0.132904 -0.137948 4 6 0 -2.258655 1.051555 0.667872 5 1 0 -1.167602 0.976575 0.765066 6 6 0 -2.896812 2.238769 1.328137 7 1 0 -3.989164 2.244846 1.187558 8 1 0 -2.689018 2.250015 2.412991 9 1 0 -2.492197 3.183874 0.924072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093049 0.000000 3 H 1.095136 1.865676 0.000000 4 C 1.335981 2.123082 2.124021 0.000000 5 H 2.097192 2.434922 3.086548 1.097937 0.000000 6 C 2.521683 3.515010 2.791448 1.500890 2.213674 7 H 2.682453 3.772255 2.493454 2.165336 3.122215 8 H 3.246754 4.162724 3.563359 2.160315 2.579150 9 H 3.246761 4.162734 3.563367 2.160316 2.579148 6 7 8 9 6 C 0.000000 7 H 1.101378 0.000000 8 H 1.104632 1.786643 0.000000 9 H 1.104629 1.786648 1.768534 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285574 -0.220693 0.000000 2 1 0 -2.249647 0.294401 -0.000006 3 1 0 -1.306999 -1.315619 0.000004 4 6 0 -0.132586 0.454188 0.000002 5 1 0 -0.164429 1.551664 -0.000002 6 6 0 1.235453 -0.163178 0.000001 7 1 0 1.185909 -1.263441 0.000001 8 1 0 1.815702 0.155541 -0.884274 9 1 0 1.815713 0.155552 0.884260 --------------------------------------------------------------------- Rotational constants (GHZ): 46.5071520 9.2189069 8.0816227 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19134 -10.18694 -10.17806 -0.78405 -0.68307 Alpha occ. eigenvalues -- -0.55046 -0.46290 -0.41847 -0.40952 -0.36978 Alpha occ. eigenvalues -- -0.34378 -0.25563 Alpha virt. eigenvalues -- 0.01781 0.07160 0.09554 0.10727 0.13665 Alpha virt. eigenvalues -- 0.14602 0.15701 0.25014 0.34791 0.40148 Alpha virt. eigenvalues -- 0.42592 0.44001 0.49341 0.52469 0.54170 Alpha virt. eigenvalues -- 0.57698 0.58572 0.63425 0.64480 0.65357 Alpha virt. eigenvalues -- 0.66868 0.68626 0.73799 0.80727 0.89007 Alpha virt. eigenvalues -- 0.98020 1.02066 1.04558 1.07107 1.17678 Alpha virt. eigenvalues -- 1.19663 1.34030 1.41292 1.41637 1.48525 Alpha virt. eigenvalues -- 1.54153 1.56690 1.60786 1.62038 1.63321 Alpha virt. eigenvalues -- 1.66570 1.69355 1.70577 1.78818 1.78847 Alpha virt. eigenvalues -- 1.88725 1.93164 2.00866 2.06921 2.09653 Alpha virt. eigenvalues -- 2.18882 2.23156 2.25609 2.30020 2.39678 Alpha virt. eigenvalues -- 2.46498 2.47598 2.56208 2.72424 2.97763 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.601898 0.367060 0.370884 0.744252 -0.035555 -0.050354 2 H 0.367060 0.689138 -0.058563 -0.000099 -0.019280 0.009303 3 H 0.370884 -0.058563 0.693214 -0.009435 0.011579 -0.022149 4 C 0.744252 -0.000099 -0.009435 4.611832 0.381537 0.441038 5 H -0.035555 -0.019280 0.011579 0.381537 0.733188 -0.058930 6 C -0.050354 0.009303 -0.022149 0.441038 -0.058930 4.526360 7 H -0.014953 -0.000132 0.009089 -0.013383 0.008597 0.379710 8 H 0.001115 -0.000338 0.000178 -0.016303 -0.003343 0.377042 9 H 0.001115 -0.000338 0.000178 -0.016303 -0.003343 0.377042 7 8 9 1 C -0.014953 0.001115 0.001115 2 H -0.000132 -0.000338 -0.000338 3 H 0.009089 0.000178 0.000178 4 C -0.013383 -0.016303 -0.016303 5 H 0.008597 -0.003343 -0.003343 6 C 0.379710 0.377042 0.377042 7 H 0.671855 -0.029133 -0.029133 8 H -0.029133 0.668454 -0.030850 9 H -0.029133 -0.030850 0.668454 Mulliken charges: 1 1 C 0.014537 2 H 0.013249 3 H 0.005024 4 C -0.123136 5 H -0.014451 6 C 0.020939 7 H 0.017482 8 H 0.033178 9 H 0.033177 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032810 4 C -0.137587 6 C 0.104776 Electronic spatial extent (au): = 198.3311 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3969 Y= 0.0869 Z= 0.0000 Tot= 0.4063 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.1948 YY= -19.0555 ZZ= -21.4969 XY= 0.1395 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7209 YY= 0.8602 ZZ= -1.5811 XY= 0.1395 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3194 YYY= -0.1715 ZZZ= 0.0000 XYY= -0.3986 XXY= 0.7997 XXZ= 0.0000 XZZ= 2.2455 YZZ= 0.1874 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -184.4649 YYYY= -52.8370 ZZZZ= -30.0995 XXXY= -0.7515 XXXZ= 0.0001 YYYX= 0.1123 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.6787 XXZZ= -36.8110 YYZZ= -15.1355 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5289 N-N= 7.040626669905D+01 E-N=-4.130857788004D+02 KE= 1.168679067519D+02 1\1\GINC-ODYSSEY\FOpt\RB3LYP\CC-pVDZ\C3H6\VVV900\27-Feb-2015\0\\# opt= tight freq b3lyp/cc-pvdz int=ultrafine\\Title Card Required\\0,1\C,-2. 9083941662,0.1032107515,-0.0128108014\H,-2.3791605355,-0.7369341261,-0 .469784614\H,-3.9959514803,0.1329043039,-0.137948413\C,-2.2586552861,1 .0515551437,0.6678715034\H,-1.1676018927,0.9765746745,0.7650662788\C,- 2.8968117941,2.2387691994,1.3281371788\H,-3.9891641275,2.2448464325,1. 1875579998\H,-2.6890183004,2.2500149121,2.4129912235\H,-2.4921966771,3 .1838743386,0.9240720541\\Version=ES64L-G09RevD.01\State=1-A\HF=-117.9 116852\RMSD=7.189e-09\RMSF=6.426e-07\Dipole=0.0311301,0.1309412,0.0862 439\Quadrupole=0.6133061,0.0512901,-0.6645962,-0.0176034,0.2254114,0.7 671223\PG=C01 [X(C3H6)]\\@ HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN Job cpu time: 0 days 0 hours 3 minutes 55.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 27 09:44:00 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/CC-pVDZ Freq ------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=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; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-16733.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.9083941662,0.1032107515,-0.0128108014 H,0,-2.3791605355,-0.7369341261,-0.469784614 H,0,-3.9959514803,0.1329043039,-0.137948413 C,0,-2.2586552861,1.0515551437,0.6678715034 H,0,-1.1676018927,0.9765746745,0.7650662788 C,0,-2.8968117941,2.2387691994,1.3281371788 H,0,-3.9891641275,2.2448464325,1.1875579998 H,0,-2.6890183004,2.2500149121,2.4129912235 H,0,-2.4921966771,3.1838743386,0.9240720541 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.093 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0951 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.336 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0979 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.5009 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.1014 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.1046 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.1046 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.9941 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.5431 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.4628 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.6799 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.3696 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.9506 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 111.7104 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 111.107 calculate D2E/DX2 analytically ! ! A9 A(4,6,9) 111.1072 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 108.1718 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 108.1725 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 106.3575 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0001 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -179.9996 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -179.9999 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 0.0004 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -0.0001 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 120.8978 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,9) -120.8991 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) -179.9998 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) -59.1019 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,9) 59.1012 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908394 0.103211 -0.012811 2 1 0 -2.379161 -0.736934 -0.469785 3 1 0 -3.995951 0.132904 -0.137948 4 6 0 -2.258655 1.051555 0.667872 5 1 0 -1.167602 0.976575 0.765066 6 6 0 -2.896812 2.238769 1.328137 7 1 0 -3.989164 2.244846 1.187558 8 1 0 -2.689018 2.250015 2.412991 9 1 0 -2.492197 3.183874 0.924072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093049 0.000000 3 H 1.095136 1.865676 0.000000 4 C 1.335981 2.123082 2.124021 0.000000 5 H 2.097192 2.434922 3.086548 1.097937 0.000000 6 C 2.521683 3.515010 2.791448 1.500890 2.213674 7 H 2.682453 3.772255 2.493454 2.165336 3.122215 8 H 3.246754 4.162724 3.563359 2.160315 2.579150 9 H 3.246761 4.162734 3.563367 2.160316 2.579148 6 7 8 9 6 C 0.000000 7 H 1.101378 0.000000 8 H 1.104632 1.786643 0.000000 9 H 1.104629 1.786648 1.768534 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285574 -0.220693 0.000000 2 1 0 -2.249647 0.294401 -0.000006 3 1 0 -1.306999 -1.315619 0.000004 4 6 0 -0.132586 0.454188 0.000002 5 1 0 -0.164429 1.551664 -0.000002 6 6 0 1.235453 -0.163178 0.000001 7 1 0 1.185909 -1.263441 0.000001 8 1 0 1.815702 0.155541 -0.884274 9 1 0 1.815713 0.155552 0.884260 --------------------------------------------------------------------- Rotational constants (GHZ): 46.5071520 9.2189069 8.0816227 Standard basis: CC-pVDZ (5D, 7F) There are 75 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.4062666991 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.31D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-16733.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4387679. 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(RB3LYP) = -117.911685229 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. 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=111111111 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=4358779. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 2.40D-15 3.33D-09 XBig12= 4.05D+01 5.05D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 2.40D-15 3.33D-09 XBig12= 6.88D+00 7.96D-01. 27 vectors produced by pass 2 Test12= 2.40D-15 3.33D-09 XBig12= 8.49D-02 8.24D-02. 27 vectors produced by pass 3 Test12= 2.40D-15 3.33D-09 XBig12= 1.34D-04 2.11D-03. 27 vectors produced by pass 4 Test12= 2.40D-15 3.33D-09 XBig12= 8.24D-08 5.55D-05. 9 vectors produced by pass 5 Test12= 2.40D-15 3.33D-09 XBig12= 3.53D-11 9.83D-07. 2 vectors produced by pass 6 Test12= 2.40D-15 3.33D-09 XBig12= 1.67D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.63D-15 Solved reduced A of dimension 146 with 30 vectors. Isotropic polarizability for W= 0.000000 33.91 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19134 -10.18694 -10.17806 -0.78405 -0.68307 Alpha occ. eigenvalues -- -0.55046 -0.46290 -0.41847 -0.40952 -0.36978 Alpha occ. eigenvalues -- -0.34378 -0.25563 Alpha virt. eigenvalues -- 0.01781 0.07160 0.09554 0.10727 0.13665 Alpha virt. eigenvalues -- 0.14602 0.15701 0.25014 0.34791 0.40148 Alpha virt. eigenvalues -- 0.42592 0.44001 0.49341 0.52469 0.54170 Alpha virt. eigenvalues -- 0.57698 0.58572 0.63425 0.64480 0.65357 Alpha virt. eigenvalues -- 0.66868 0.68626 0.73799 0.80727 0.89007 Alpha virt. eigenvalues -- 0.98020 1.02066 1.04558 1.07107 1.17678 Alpha virt. eigenvalues -- 1.19663 1.34030 1.41292 1.41637 1.48525 Alpha virt. eigenvalues -- 1.54153 1.56690 1.60786 1.62038 1.63321 Alpha virt. eigenvalues -- 1.66570 1.69355 1.70577 1.78818 1.78847 Alpha virt. eigenvalues -- 1.88725 1.93164 2.00866 2.06921 2.09653 Alpha virt. eigenvalues -- 2.18882 2.23156 2.25609 2.30020 2.39678 Alpha virt. eigenvalues -- 2.46498 2.47598 2.56208 2.72424 2.97763 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.601898 0.367060 0.370884 0.744252 -0.035555 -0.050354 2 H 0.367060 0.689138 -0.058563 -0.000099 -0.019280 0.009303 3 H 0.370884 -0.058563 0.693214 -0.009435 0.011579 -0.022149 4 C 0.744252 -0.000099 -0.009435 4.611833 0.381537 0.441038 5 H -0.035555 -0.019280 0.011579 0.381537 0.733188 -0.058930 6 C -0.050354 0.009303 -0.022149 0.441038 -0.058930 4.526359 7 H -0.014953 -0.000132 0.009089 -0.013383 0.008597 0.379710 8 H 0.001115 -0.000338 0.000178 -0.016303 -0.003343 0.377042 9 H 0.001115 -0.000338 0.000178 -0.016303 -0.003343 0.377042 7 8 9 1 C -0.014953 0.001115 0.001115 2 H -0.000132 -0.000338 -0.000338 3 H 0.009089 0.000178 0.000178 4 C -0.013383 -0.016303 -0.016303 5 H 0.008597 -0.003343 -0.003343 6 C 0.379710 0.377042 0.377042 7 H 0.671855 -0.029133 -0.029133 8 H -0.029133 0.668454 -0.030850 9 H -0.029133 -0.030850 0.668454 Mulliken charges: 1 1 C 0.014537 2 H 0.013249 3 H 0.005024 4 C -0.123136 5 H -0.014450 6 C 0.020939 7 H 0.017482 8 H 0.033178 9 H 0.033177 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032810 4 C -0.137587 6 C 0.104776 APT charges: 1 1 C -0.111225 2 H 0.020604 3 H 0.017028 4 C 0.087141 5 H -0.009372 6 C 0.054616 7 H -0.017289 8 H -0.020752 9 H -0.020750 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.073593 4 C 0.077769 6 C -0.004176 Electronic spatial extent (au): = 198.3311 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3969 Y= 0.0869 Z= 0.0000 Tot= 0.4063 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.1948 YY= -19.0555 ZZ= -21.4969 XY= 0.1395 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7209 YY= 0.8602 ZZ= -1.5811 XY= 0.1395 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3194 YYY= -0.1715 ZZZ= 0.0000 XYY= -0.3986 XXY= 0.7997 XXZ= 0.0000 XZZ= 2.2455 YZZ= 0.1874 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -184.4649 YYYY= -52.8370 ZZZZ= -30.0995 XXXY= -0.7515 XXXZ= 0.0001 YYYX= 0.1123 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.6787 XXZZ= -36.8110 YYZZ= -15.1355 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5289 N-N= 7.040626669905D+01 E-N=-4.130857797263D+02 KE= 1.168679069981D+02 Exact polarizability: 46.355 3.999 34.153 0.000 0.000 21.225 Approx polarizability: 63.436 10.142 47.784 0.000 0.000 29.303 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -11.3946 -5.1298 -3.6969 -0.0005 0.0005 0.0011 Low frequencies --- 211.2945 423.1797 588.4364 Diagonal vibrational polarizability: 0.5851209 0.3343716 2.4918357 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 -- 211.2944 423.1796 588.4364 Red. masses -- 1.1622 1.9409 1.1919 Frc consts -- 0.0306 0.2048 0.2432 IR Inten -- 0.5671 1.0402 9.6521 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.15 -0.06 0.00 0.00 0.00 0.03 2 1 0.00 0.00 0.05 -0.03 -0.41 0.00 0.00 0.00 0.65 3 1 0.00 0.00 0.23 0.55 -0.07 0.00 0.00 0.00 -0.43 4 6 0.00 0.00 -0.10 -0.01 0.19 0.00 0.00 0.00 -0.13 5 1 0.00 0.00 -0.24 -0.04 0.19 0.00 0.00 0.00 0.36 6 6 0.00 0.00 0.01 -0.14 -0.06 0.00 0.00 0.00 0.01 7 1 0.00 0.00 -0.47 -0.51 -0.04 0.00 0.00 0.00 0.23 8 1 0.27 0.39 0.33 -0.03 -0.27 -0.01 0.25 -0.16 0.12 9 1 -0.27 -0.39 0.33 -0.03 -0.27 0.01 -0.25 0.16 0.12 4 5 6 A A A Frequencies -- 930.9585 933.0523 937.8476 Red. masses -- 2.3323 1.3330 1.1592 Frc consts -- 1.1910 0.6837 0.6007 IR Inten -- 2.4829 32.6344 4.7584 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.03 0.00 0.00 0.00 0.17 -0.01 0.06 0.00 2 1 0.46 0.48 0.00 0.00 0.00 -0.70 -0.19 -0.29 0.00 3 1 -0.30 -0.01 0.00 0.00 0.00 -0.69 0.43 0.05 0.00 4 6 0.12 -0.10 0.00 0.00 0.00 -0.04 0.01 -0.01 0.00 5 1 0.09 -0.11 0.00 0.00 0.00 0.00 0.41 0.00 0.00 6 6 -0.25 0.06 0.00 0.00 0.00 -0.01 -0.06 -0.07 0.00 7 1 -0.10 0.06 0.00 0.00 0.00 0.02 0.49 -0.09 0.00 8 1 -0.32 0.23 0.01 0.04 -0.01 0.01 -0.19 0.30 0.05 9 1 -0.32 0.23 -0.01 -0.04 0.01 0.01 -0.19 0.30 -0.05 7 8 9 A A A Frequencies -- 1022.8424 1058.1010 1182.3403 Red. masses -- 1.0529 1.5509 1.8195 Frc consts -- 0.6490 1.0231 1.4986 IR Inten -- 8.5679 1.2543 0.4344 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.07 -0.07 0.00 2 1 0.00 0.00 -0.40 0.00 0.00 -0.02 0.25 0.28 0.00 3 1 0.00 0.00 0.48 0.00 0.00 -0.06 -0.36 -0.05 0.00 4 6 0.00 0.00 -0.03 0.00 0.00 0.16 -0.09 0.18 0.00 5 1 0.00 0.00 0.69 0.00 0.00 -0.46 -0.38 0.17 0.00 6 6 0.00 0.00 -0.06 0.00 0.00 -0.15 0.02 -0.15 0.00 7 1 0.00 0.00 0.08 0.00 0.00 0.33 0.59 -0.17 0.00 8 1 0.22 -0.09 0.06 0.52 -0.13 0.16 0.00 0.19 0.10 9 1 -0.22 0.09 0.06 -0.52 0.13 0.16 0.00 0.19 -0.10 10 11 12 A A A Frequencies -- 1315.2816 1387.8464 1427.2732 Red. masses -- 1.2295 1.2141 1.1954 Frc consts -- 1.2532 1.3778 1.4348 IR Inten -- 0.2864 0.5699 0.5733 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 2 1 0.02 0.05 0.00 -0.12 -0.21 0.00 0.30 0.53 0.00 3 1 0.44 0.10 0.00 -0.26 -0.01 0.00 0.48 -0.03 0.00 4 6 0.01 -0.08 0.00 0.03 0.03 0.00 -0.10 0.00 0.00 5 1 -0.86 -0.11 0.00 -0.06 0.03 0.00 0.25 0.02 0.00 6 6 0.01 -0.03 0.00 0.12 -0.06 0.00 0.07 0.01 0.00 7 1 0.02 -0.03 0.00 -0.49 -0.02 0.00 0.03 0.00 0.00 8 1 -0.07 0.04 -0.02 -0.42 0.31 -0.20 -0.26 -0.14 -0.26 9 1 -0.07 0.04 0.02 -0.42 0.31 0.20 -0.26 -0.14 0.26 13 14 15 A A A Frequencies -- 1449.2781 1464.0767 1722.1452 Red. masses -- 1.0426 1.0679 4.9095 Frc consts -- 1.2902 1.3487 8.5788 IR Inten -- 6.1929 11.8268 12.7925 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.02 0.00 0.34 0.18 0.00 2 1 0.00 0.00 0.00 -0.13 -0.28 0.00 0.08 -0.40 0.00 3 1 0.00 0.00 0.01 -0.29 0.03 0.00 -0.39 0.25 0.00 4 6 0.00 0.00 -0.02 0.03 0.01 0.00 -0.42 -0.16 0.00 5 1 0.00 0.00 0.05 -0.11 0.00 0.00 0.37 -0.19 0.00 6 6 0.00 0.00 -0.05 -0.02 0.05 0.00 0.07 0.00 0.00 7 1 0.00 0.00 0.71 0.46 0.01 0.00 -0.19 0.01 0.00 8 1 -0.14 0.47 0.05 -0.27 -0.37 -0.30 0.15 0.00 0.06 9 1 0.14 -0.47 0.05 -0.27 -0.37 0.30 0.15 0.00 -0.06 16 17 18 A A A Frequencies -- 3014.7424 3067.0218 3103.3052 Red. masses -- 1.0374 1.0992 1.0978 Frc consts -- 5.5553 6.0921 6.2289 IR Inten -- 25.9949 21.3813 6.8049 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 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.06 -0.04 0.00 3 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 5 1 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.36 0.00 6 6 0.05 -0.01 0.00 0.00 0.00 0.09 0.03 0.08 0.00 7 1 0.03 0.45 0.00 0.00 0.00 0.02 -0.04 -0.83 0.00 8 1 -0.32 -0.18 0.51 0.37 0.21 -0.56 -0.14 -0.07 0.24 9 1 -0.32 -0.18 -0.51 -0.37 -0.21 -0.56 -0.14 -0.07 -0.24 19 20 21 A A A Frequencies -- 3125.7560 3134.5164 3222.9813 Red. masses -- 1.0673 1.0857 1.1153 Frc consts -- 6.1438 6.2851 6.8256 IR Inten -- 29.9859 7.5178 18.6846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 -0.03 -0.04 0.00 -0.06 0.08 0.00 2 1 0.45 -0.25 0.00 0.30 -0.17 0.00 0.70 -0.37 0.00 3 1 0.00 0.54 0.00 0.01 0.59 0.00 -0.02 -0.60 0.00 4 6 0.00 -0.05 0.00 0.01 0.06 0.00 0.00 0.01 0.00 5 1 -0.02 0.60 0.00 0.02 -0.70 0.00 0.00 -0.12 0.00 6 6 -0.01 -0.03 0.00 0.01 0.02 0.00 0.00 0.00 0.00 7 1 0.01 0.26 0.00 -0.01 -0.18 0.00 0.00 -0.02 0.00 8 1 0.05 0.02 -0.08 -0.05 -0.02 0.07 0.00 0.00 0.00 9 1 0.05 0.02 0.08 -0.05 -0.02 -0.07 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Molecular mass: 42.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 38.80567 195.76521 223.31421 X 0.99999 -0.00321 0.00000 Y 0.00321 0.99999 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.23199 0.44244 0.38786 Rotational constants (GHZ): 46.50715 9.21891 8.08162 Zero-point vibrational energy 207685.3 (Joules/Mol) 49.63799 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 304.01 608.86 846.63 1339.44 1342.45 (Kelvin) 1349.35 1471.64 1522.37 1701.12 1892.39 1996.80 2053.53 2085.19 2106.48 2477.78 4337.54 4412.75 4464.96 4497.26 4509.86 4637.15 Zero-point correction= 0.079103 (Hartree/Particle) Thermal correction to Energy= 0.083195 Thermal correction to Enthalpy= 0.084139 Thermal correction to Gibbs Free Energy= 0.054093 Sum of electronic and zero-point Energies= -117.832582 Sum of electronic and thermal Energies= -117.828490 Sum of electronic and thermal Enthalpies= -117.827546 Sum of electronic and thermal Free Energies= -117.857592 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.206 13.071 63.237 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.136 Rotational 0.889 2.981 22.055 Vibrational 50.428 7.109 4.047 Vibration 1 0.643 1.824 2.032 Vibration 2 0.785 1.420 0.881 Vibration 3 0.946 1.056 0.470 Q Log10(Q) Ln(Q) Total Bot 0.131505D-24 -24.881059 -57.290755 Total V=0 0.319003D+12 11.503795 26.488466 Vib (Bot) 0.832270D-36 -36.079736 -83.076662 Vib (Bot) 1 0.939509D+00 -0.027099 -0.062398 Vib (Bot) 2 0.413918D+00 -0.383085 -0.882086 Vib (Bot) 3 0.256770D+00 -0.590456 -1.359575 Vib (V=0) 0.201891D+01 0.305118 0.702559 Vib (V=0) 1 0.156427D+01 0.194313 0.447421 Vib (V=0) 2 0.114910D+01 0.060357 0.138977 Vib (V=0) 3 0.106208D+01 0.026156 0.060227 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107166D+08 7.030057 16.187304 Rotational 0.147442D+05 4.168620 9.598602 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001178 -0.000000151 -0.000000270 2 1 0.000000749 -0.000000388 -0.000000350 3 1 0.000000582 -0.000000394 -0.000000061 4 6 0.000000765 -0.000000108 0.000000248 5 1 -0.000000197 0.000000589 0.000000339 6 6 0.000000097 -0.000000603 0.000002100 7 1 -0.000000335 0.000000196 -0.000000566 8 1 -0.000000261 -0.000000068 -0.000000712 9 1 -0.000000223 0.000000926 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002100 RMS 0.000000645 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001187 RMS 0.000000423 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00250 0.01945 0.03193 0.03925 0.05492 Eigenvalues --- 0.05605 0.10244 0.11058 0.11919 0.12029 Eigenvalues --- 0.14148 0.14397 0.18087 0.31995 0.32783 Eigenvalues --- 0.33599 0.34247 0.34802 0.35517 0.35945 Eigenvalues --- 0.63927 Angle between quadratic step and forces= 58.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000531 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 2.06556 0.00000 0.00000 0.00000 0.00000 2.06557 R2 2.06951 0.00000 0.00000 0.00000 0.00000 2.06951 R3 2.52464 0.00000 0.00000 0.00000 0.00000 2.52464 R4 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 R5 2.83627 0.00000 0.00000 0.00000 0.00000 2.83627 R6 2.08130 0.00000 0.00000 0.00000 0.00000 2.08130 R7 2.08745 0.00000 0.00000 0.00000 0.00000 2.08745 R8 2.08745 0.00000 0.00000 0.00000 0.00000 2.08745 A1 2.04193 0.00000 0.00000 0.00000 0.00000 2.04193 A2 2.12133 0.00000 0.00000 0.00000 0.00000 2.12132 A3 2.11993 0.00000 0.00000 0.00000 0.00000 2.11993 A4 2.07135 0.00000 0.00000 0.00000 0.00000 2.07136 A5 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 A6 2.02372 0.00000 0.00000 0.00000 0.00000 2.02371 A7 1.94971 0.00000 0.00000 0.00000 0.00000 1.94971 A8 1.93918 0.00000 0.00000 0.00000 0.00000 1.93918 A9 1.93919 0.00000 0.00000 0.00000 0.00000 1.93918 A10 1.88795 0.00000 0.00000 0.00000 0.00000 1.88796 A11 1.88797 0.00000 0.00000 -0.00001 -0.00001 1.88796 A12 1.85629 0.00000 0.00000 0.00000 0.00000 1.85629 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.11007 0.00000 0.00000 0.00001 0.00001 2.11008 D7 -2.11009 0.00000 0.00000 0.00001 0.00001 -2.11008 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.03152 0.00000 0.00000 0.00000 0.00000 -1.03152 D10 1.03151 0.00000 0.00000 0.00001 0.00001 1.03152 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000011 0.000060 YES RMS Displacement 0.000005 0.000040 YES Predicted change in Energy=-1.506715D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.093 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0951 -DE/DX = 0.0 ! ! R3 R(1,4) 1.336 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0979 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5009 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1014 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1046 -DE/DX = 0.0 ! ! R8 R(6,9) 1.1046 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.9941 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.5431 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.4628 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.6799 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.3696 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.9506 -DE/DX = 0.0 ! ! A7 A(4,6,7) 111.7104 -DE/DX = 0.0 ! ! A8 A(4,6,8) 111.107 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.1072 -DE/DX = 0.0 ! ! A10 A(7,6,8) 108.1718 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.1725 -DE/DX = 0.0 ! ! A12 A(8,6,9) 106.3575 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0001 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0004 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0001 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0004 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -0.0001 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 120.8978 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -120.8991 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 180.0002 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -59.1019 -DE/DX = 0.0 ! ! 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IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 0 days 0 hours 1 minutes 26.8 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 27 09:44:44 2015.