Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124218/Gau-5299.inp" -scrdir="/scratch/webmo-13362/124218/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5300. 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: EM64L-G09RevD.01 24-Apr-2013 14-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- 21. 4-bromobenzaldehyde ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 O 8 B8 5 A7 6 D6 0 H 8 B9 5 A8 6 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 Br 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.39085 B2 1.38606 B3 1.38595 B4 1.38903 B5 1.38161 B6 1.0819 B7 1.4804 B8 1.20155 B9 1.10643 B10 1.08356 B11 1.08 B12 1.89001 B13 1.08033 A1 121.67079 A2 118.67567 A3 120.47873 A4 118.99797 A5 121.11719 A6 120.2618 A7 124.21276 A8 114.89905 A9 119.69862 A10 121.1748 A11 119.11615 A12 119.9774 D1 0. D2 0. D3 0. D4 180. D5 180. D6 0. D7 180. D8 180. D9 180. D10 180. D11 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3908 estimate D2E/DX2 ! ! R2 R(1,6) 1.3816 estimate D2E/DX2 ! ! R3 R(1,14) 1.0803 estimate D2E/DX2 ! ! R4 R(2,3) 1.3861 estimate D2E/DX2 ! ! R5 R(2,13) 1.89 estimate D2E/DX2 ! ! R6 R(3,4) 1.3859 estimate D2E/DX2 ! ! R7 R(3,12) 1.08 estimate D2E/DX2 ! ! R8 R(4,5) 1.389 estimate D2E/DX2 ! ! R9 R(4,11) 1.0836 estimate D2E/DX2 ! ! R10 R(5,6) 1.3925 estimate D2E/DX2 ! ! R11 R(5,8) 1.4804 estimate D2E/DX2 ! ! R12 R(6,7) 1.0819 estimate D2E/DX2 ! ! R13 R(8,9) 1.2016 estimate D2E/DX2 ! ! R14 R(8,10) 1.1064 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.998 estimate D2E/DX2 ! ! A2 A(2,1,14) 119.9774 estimate D2E/DX2 ! ! A3 A(6,1,14) 121.0246 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.6708 estimate D2E/DX2 ! ! A5 A(1,2,13) 119.1161 estimate D2E/DX2 ! ! A6 A(3,2,13) 119.2131 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.6757 estimate D2E/DX2 ! ! A8 A(2,3,12) 120.1495 estimate D2E/DX2 ! ! A9 A(4,3,12) 121.1748 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.4787 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.8226 estimate D2E/DX2 ! ! A12 A(5,4,11) 119.6986 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0102 estimate D2E/DX2 ! ! A14 A(4,5,8) 119.728 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.2618 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.1666 estimate D2E/DX2 ! ! A17 A(1,6,7) 121.1172 estimate D2E/DX2 ! ! A18 A(5,6,7) 118.7162 estimate D2E/DX2 ! ! A19 A(5,8,9) 124.2128 estimate D2E/DX2 ! ! A20 A(5,8,10) 114.8991 estimate D2E/DX2 ! ! A21 A(9,8,10) 120.8882 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 180.0 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(14,1,2,13) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(14,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(14,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 180.0 estimate D2E/DX2 ! ! D11 D(13,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(13,2,3,12) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D15 D(12,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(12,3,4,11) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(11,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,8,9) 180.0 estimate D2E/DX2 ! ! D26 D(4,5,8,10) 0.0 estimate D2E/DX2 ! ! D27 D(6,5,8,9) 0.0 estimate D2E/DX2 ! ! D28 D(6,5,8,10) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 73 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.390850 3 6 0 1.179645 0.000000 2.118583 4 6 0 2.384080 0.000000 1.432879 5 6 0 2.404085 0.000000 0.043995 6 6 0 1.208406 0.000000 -0.669774 7 1 0 1.248414 0.000000 -1.750939 8 6 0 3.700086 0.000000 -0.671519 9 8 0 3.811282 0.000000 -1.867916 10 1 0 4.592955 0.000000 -0.018081 11 1 0 3.317480 0.000000 1.983216 12 1 0 1.150973 0.000000 3.198206 13 35 0 -1.651182 0.000000 2.310496 14 1 0 -0.935809 0.000000 -0.539798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390850 0.000000 3 C 2.424862 1.386058 0.000000 4 C 2.781543 2.384451 1.385949 0.000000 5 C 2.404487 2.755656 2.408977 1.389028 0.000000 6 C 1.381609 2.388811 2.788506 2.409017 1.392521 7 H 2.150425 3.380736 3.870133 3.380301 2.134798 8 C 3.760528 4.236036 3.759959 2.482007 1.480398 9 O 4.244406 5.014521 4.776786 3.596130 2.373943 10 H 4.592991 4.804199 4.026912 2.642804 2.189751 11 H 3.865077 3.369952 2.142117 1.083562 2.143565 12 H 3.399009 2.142726 1.080004 2.153354 3.394015 13 Br 2.839858 1.890013 2.837325 4.129595 4.645666 14 H 1.080333 2.145493 3.397372 3.861751 3.390532 6 7 8 9 10 6 C 0.000000 7 H 1.081905 0.000000 8 C 2.491680 2.678777 0.000000 9 O 2.865398 2.565536 1.201553 0.000000 10 H 3.446720 3.766796 1.106434 2.008208 0.000000 11 H 3.389182 4.269069 2.682164 3.882661 2.373189 12 H 3.868407 4.950104 4.633869 5.722135 4.710811 13 Br 4.130285 4.990281 6.126049 6.877328 6.664197 14 H 2.148151 2.497538 4.637766 4.929379 5.553326 11 12 13 14 11 H 0.000000 12 H 2.483939 0.000000 13 Br 4.979429 2.939405 0.000000 14 H 4.945308 4.281044 2.938695 0.000000 Stoichiometry C7H5BrO Framework group CS[SG(C7H5BrO)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.123842 -0.168574 0.000000 2 6 0 0.000000 0.650842 0.000000 3 6 0 1.283012 0.126401 0.000000 4 6 0 1.438536 -1.250794 0.000000 5 6 0 0.328068 -2.085216 0.000000 6 6 0 -0.953107 -1.539593 0.000000 7 1 0 -1.803145 -2.208886 0.000000 8 6 0 0.513451 -3.553961 0.000000 9 8 0 -0.387757 -4.348665 0.000000 10 1 0 1.567477 -3.890451 0.000000 11 1 0 2.433133 -1.680775 0.000000 12 1 0 2.138483 0.785626 0.000000 13 35 0 -0.229693 2.526846 0.000000 14 1 0 -2.111342 0.269563 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0785136 0.4658333 0.4266942 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A' symmetry. There are 85 symmetry adapted cartesian basis functions of A" symmetry. There are 214 symmetry adapted basis functions of A' symmetry. There are 85 symmetry adapted basis functions of A" symmetry. 299 basis functions, 476 primitive gaussians, 319 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 589.4008364723 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 299 RedAO= T EigKep= 3.62D-06 NBF= 214 85 NBsUse= 299 1.00D-06 EigRej= -1.00D+00 NBFU= 214 85 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (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") (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') (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') (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 of the initial guess is 1-A'. 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(RM062X) = -2919.09585681 A.U. after 14 cycles NFock= 14 Conv=0.70D-08 -V/T= 2.0014 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (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") (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') (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') (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 -- -485.33895 -63.33200 -57.15891 -57.15634 -57.15625 Alpha occ. eigenvalues -- -19.63558 -10.64101 -10.62610 -10.57869 -10.57519 Alpha occ. eigenvalues -- -10.57417 -10.57269 -10.57110 -9.02680 -6.85449 Alpha occ. eigenvalues -- -6.84452 -6.84425 -2.88574 -2.88219 -2.88191 Alpha occ. eigenvalues -- -2.87308 -2.87307 -1.18884 -1.00839 -0.92904 Alpha occ. eigenvalues -- -0.88137 -0.85175 -0.74420 -0.72752 -0.67578 Alpha occ. eigenvalues -- -0.61320 -0.57457 -0.55399 -0.53155 -0.52201 Alpha occ. eigenvalues -- -0.52007 -0.50366 -0.46841 -0.44252 -0.43844 Alpha occ. eigenvalues -- -0.39269 -0.36445 -0.34643 -0.34167 -0.31528 Alpha virt. eigenvalues -- -0.04872 -0.01087 0.00070 0.01153 0.01732 Alpha virt. eigenvalues -- 0.02688 0.02996 0.04356 0.04450 0.05368 Alpha virt. eigenvalues -- 0.05398 0.06872 0.07018 0.07803 0.08526 Alpha virt. eigenvalues -- 0.09012 0.10150 0.10228 0.11667 0.13055 Alpha virt. eigenvalues -- 0.14002 0.14306 0.14368 0.14831 0.15615 Alpha virt. eigenvalues -- 0.16789 0.17298 0.17798 0.18361 0.19483 Alpha virt. eigenvalues -- 0.20525 0.20576 0.21740 0.21899 0.22520 Alpha virt. eigenvalues -- 0.23016 0.23606 0.24103 0.25841 0.26427 Alpha virt. eigenvalues -- 0.27022 0.27701 0.28303 0.30034 0.31140 Alpha virt. eigenvalues -- 0.31656 0.32604 0.34092 0.34899 0.36197 Alpha virt. eigenvalues -- 0.37942 0.38258 0.40721 0.41395 0.42256 Alpha virt. eigenvalues -- 0.43637 0.46263 0.49251 0.49531 0.51154 Alpha virt. eigenvalues -- 0.52138 0.53053 0.53674 0.53695 0.54298 Alpha virt. eigenvalues -- 0.54821 0.56748 0.59088 0.59661 0.60798 Alpha virt. eigenvalues -- 0.62126 0.62359 0.63829 0.65486 0.65848 Alpha virt. eigenvalues -- 0.67041 0.68466 0.68862 0.68888 0.70916 Alpha virt. eigenvalues -- 0.72142 0.73022 0.75583 0.77640 0.78825 Alpha virt. eigenvalues -- 0.79336 0.80030 0.82072 0.82168 0.82597 Alpha virt. eigenvalues -- 0.84512 0.84685 0.84986 0.86841 0.90266 Alpha virt. eigenvalues -- 0.91300 0.93102 0.94192 0.94290 0.97713 Alpha virt. eigenvalues -- 1.02200 1.04067 1.06465 1.07380 1.09520 Alpha virt. eigenvalues -- 1.11599 1.14977 1.17258 1.17355 1.20226 Alpha virt. eigenvalues -- 1.20341 1.23011 1.25408 1.27374 1.29572 Alpha virt. eigenvalues -- 1.30297 1.32492 1.32888 1.34542 1.35051 Alpha virt. eigenvalues -- 1.36679 1.40671 1.47472 1.49706 1.51569 Alpha virt. eigenvalues -- 1.52077 1.53362 1.56338 1.59671 1.63035 Alpha virt. eigenvalues -- 1.63714 1.67809 1.74321 1.76409 1.77931 Alpha virt. eigenvalues -- 1.79505 1.79860 1.80792 1.86471 1.88139 Alpha virt. eigenvalues -- 1.90981 1.94164 1.95185 1.99229 2.02047 Alpha virt. eigenvalues -- 2.03881 2.09886 2.12565 2.14165 2.17318 Alpha virt. eigenvalues -- 2.19654 2.28583 2.30313 2.36120 2.39021 Alpha virt. eigenvalues -- 2.46525 2.50344 2.52175 2.59066 2.63244 Alpha virt. eigenvalues -- 2.68110 2.71291 2.74099 2.74948 2.76256 Alpha virt. eigenvalues -- 2.78191 2.78970 2.84361 2.88914 2.89335 Alpha virt. eigenvalues -- 2.92547 2.95396 2.97029 2.99773 3.07330 Alpha virt. eigenvalues -- 3.09834 3.12055 3.12980 3.15463 3.15768 Alpha virt. eigenvalues -- 3.16743 3.26389 3.27539 3.29319 3.31611 Alpha virt. eigenvalues -- 3.32233 3.35379 3.37294 3.38261 3.40919 Alpha virt. eigenvalues -- 3.44866 3.45226 3.46258 3.47679 3.55291 Alpha virt. eigenvalues -- 3.55821 3.56197 3.56899 3.58917 3.59373 Alpha virt. eigenvalues -- 3.60183 3.60445 3.63529 3.66084 3.73922 Alpha virt. eigenvalues -- 3.74629 3.77676 3.83188 3.85546 3.88351 Alpha virt. eigenvalues -- 3.91235 3.94838 3.96612 3.97700 4.03411 Alpha virt. eigenvalues -- 4.06002 4.10723 4.18120 4.43790 4.49636 Alpha virt. eigenvalues -- 4.64555 4.79192 4.87064 5.14219 5.26198 Alpha virt. eigenvalues -- 5.35599 6.13865 6.32461 6.37243 6.37559 Alpha virt. eigenvalues -- 6.53965 6.55367 6.79686 6.86104 7.00195 Alpha virt. eigenvalues -- 7.11247 7.19582 7.23229 7.64060 7.76594 Alpha virt. eigenvalues -- 7.93128 23.71162 24.02943 24.07259 24.10872 Alpha virt. eigenvalues -- 24.16043 24.20924 24.24490 48.52015 50.09864 Alpha virt. eigenvalues -- 290.79263 290.92916 291.131931021.12369 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.394737 -0.160305 -0.957264 -0.431603 -0.131270 -1.204033 2 C -0.160305 6.724080 -0.175890 0.223036 -0.791283 0.163218 3 C -0.957264 -0.175890 8.237848 -0.804461 0.057850 -0.734603 4 C -0.431603 0.223036 -0.804461 7.730653 -0.326635 -0.376903 5 C -0.131270 -0.791283 0.057850 -0.326635 7.126826 0.530895 6 C -1.204033 0.163218 -0.734603 -0.376903 0.530895 7.789787 7 H -0.026426 0.002746 -0.002442 0.012912 0.015462 0.351799 8 C 0.272175 -0.161454 0.155219 0.152278 -0.977978 -0.198291 9 O 0.074353 -0.016130 0.029462 0.004279 0.016905 -0.210770 10 H 0.001108 0.003353 0.052044 0.152791 -0.197521 -0.105505 11 H 0.008363 -0.002007 0.044796 0.307849 -0.012921 -0.013140 12 H -0.009345 -0.010164 0.375731 -0.001719 0.002316 -0.005441 13 Br 0.220377 -0.508592 0.216904 0.050112 0.065969 0.045692 14 H 0.389071 -0.028219 -0.009841 -0.005057 0.016346 -0.011818 7 8 9 10 11 12 1 C -0.026426 0.272175 0.074353 0.001108 0.008363 -0.009345 2 C 0.002746 -0.161454 -0.016130 0.003353 -0.002007 -0.010164 3 C -0.002442 0.155219 0.029462 0.052044 0.044796 0.375731 4 C 0.012912 0.152278 0.004279 0.152791 0.307849 -0.001719 5 C 0.015462 -0.977978 0.016905 -0.197521 -0.012921 0.002316 6 C 0.351799 -0.198291 -0.210770 -0.105505 -0.013140 -0.005441 7 H 0.482766 -0.005432 0.004836 0.000155 -0.000226 0.000028 8 C -0.005432 5.940341 0.408296 0.433127 0.005591 -0.002180 9 O 0.004836 0.408296 8.113143 -0.056897 0.000625 0.000000 10 H 0.000155 0.433127 -0.056897 0.592043 0.006132 0.000064 11 H -0.000226 0.005591 0.000625 0.006132 0.516284 -0.003578 12 H 0.000028 -0.002180 0.000000 0.000064 -0.003578 0.502535 13 Br -0.000055 -0.000397 0.000021 0.000073 -0.000118 -0.006595 14 H -0.003312 -0.001878 0.000166 0.000030 0.000040 0.000076 13 14 1 C 0.220377 0.389071 2 C -0.508592 -0.028219 3 C 0.216904 -0.009841 4 C 0.050112 -0.005057 5 C 0.065969 0.016346 6 C 0.045692 -0.011818 7 H -0.000055 -0.003312 8 C -0.000397 -0.001878 9 O 0.000021 0.000166 10 H 0.000073 0.000030 11 H -0.000118 0.000040 12 H -0.006595 0.000076 13 Br 34.990770 -0.006516 14 H -0.006516 0.501276 Mulliken charges: 1 1 C -0.439938 2 C 0.737612 3 C -0.485354 4 C -0.687531 5 C 0.605040 6 C -0.020886 7 H 0.167190 8 C -0.019416 9 O -0.368288 10 H 0.119002 11 H 0.142309 12 H 0.158270 13 Br -0.067645 14 H 0.159636 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.280302 2 C 0.737612 3 C -0.327084 4 C -0.545222 5 C 0.605040 6 C 0.146304 8 C 0.099586 9 O -0.368288 13 Br -0.067645 Electronic spatial extent (au): = 2250.1795 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6466 Y= 1.3273 Z= 0.0000 Tot= 2.1149 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.0360 YY= -78.9343 ZZ= -67.0944 XY= -6.0689 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.6523 YY= -11.2461 ZZ= 0.5938 XY= -6.0689 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7302 YYY= 153.7074 ZZZ= 0.0000 XYY= 23.7757 XXY= 15.0221 XXZ= 0.0000 XZZ= -3.5966 YZZ= 22.4038 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.8398 YYYY= -2562.7107 ZZZZ= -76.1618 XXXY= 48.1686 XXXZ= 0.0000 YYYX= -65.1432 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -400.1405 XXZZ= -78.9705 YYZZ= -377.2038 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 18.8255 N-N= 5.894008364723D+02 E-N=-8.135477644965D+03 KE= 2.915076183862D+03 Symmetry A' KE= 2.527824979609D+03 Symmetry A" KE= 3.872512042531D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000279484 0.000000000 0.000903180 2 6 0.001461342 0.000000000 -0.000556834 3 6 -0.001149902 0.000000000 -0.000398260 4 6 0.000540546 0.000000000 -0.000211136 5 6 -0.000273425 0.000000000 -0.000486264 6 6 0.000160307 0.000000000 -0.000111735 7 1 -0.000165701 0.000000000 -0.000892137 8 6 0.000279858 0.000000000 0.000809688 9 8 -0.000100192 0.000000000 -0.000789851 10 1 0.000704015 0.000000000 0.000044765 11 1 0.000609514 0.000000000 0.000556895 12 1 0.000144488 0.000000000 0.000871693 13 35 -0.001256979 0.000000000 0.000764934 14 1 -0.000674388 0.000000000 -0.000504939 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461342 RMS 0.000546255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001470363 RMS 0.000423357 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01025 0.01025 0.01851 0.02213 0.02236 Eigenvalues --- 0.02251 0.02253 0.02266 0.02267 0.02274 Eigenvalues --- 0.02290 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18748 0.22000 0.22000 0.22988 Eigenvalues --- 0.24000 0.25000 0.25000 0.32980 0.34524 Eigenvalues --- 0.35567 0.35765 0.35954 0.35994 0.43115 Eigenvalues --- 0.43412 0.47242 0.47362 0.47900 0.48527 Eigenvalues --- 1.04046 RFO step: Lambda=-3.61191831D-05 EMin= 1.02524211D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00214685 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.59D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62833 0.00021 0.00000 0.00037 0.00037 2.62870 R2 2.61086 0.00101 0.00000 0.00208 0.00208 2.61295 R3 2.04153 0.00084 0.00000 0.00234 0.00234 2.04387 R4 2.61927 -0.00004 0.00000 -0.00017 -0.00017 2.61910 R5 3.57161 0.00147 0.00000 0.00784 0.00784 3.57945 R6 2.61906 0.00105 0.00000 0.00217 0.00217 2.62123 R7 2.04091 0.00086 0.00000 0.00240 0.00240 2.04331 R8 2.62488 0.00078 0.00000 0.00172 0.00172 2.62660 R9 2.04764 0.00080 0.00000 0.00226 0.00226 2.04990 R10 2.63148 0.00093 0.00000 0.00206 0.00206 2.63355 R11 2.79755 0.00074 0.00000 0.00215 0.00215 2.79970 R12 2.04450 0.00089 0.00000 0.00249 0.00249 2.04699 R13 2.27061 0.00076 0.00000 0.00073 0.00073 2.27133 R14 2.09086 0.00062 0.00000 0.00187 0.00187 2.09273 A1 2.07691 0.00007 0.00000 0.00016 0.00016 2.07707 A2 2.09400 0.00010 0.00000 0.00074 0.00074 2.09474 A3 2.11228 -0.00016 0.00000 -0.00090 -0.00090 2.11138 A4 2.12356 0.00017 0.00000 0.00037 0.00037 2.12392 A5 2.07897 -0.00005 0.00000 -0.00005 -0.00005 2.07892 A6 2.08066 -0.00012 0.00000 -0.00031 -0.00031 2.08035 A7 2.07128 0.00013 0.00000 0.00039 0.00039 2.07167 A8 2.09700 0.00008 0.00000 0.00070 0.00070 2.09770 A9 2.11490 -0.00021 0.00000 -0.00108 -0.00108 2.11382 A10 2.10275 -0.00012 0.00000 -0.00039 -0.00039 2.10236 A11 2.09130 -0.00014 0.00000 -0.00104 -0.00104 2.09026 A12 2.08914 0.00026 0.00000 0.00143 0.00143 2.09057 A13 2.09457 -0.00013 0.00000 -0.00020 -0.00020 2.09437 A14 2.08965 -0.00019 0.00000 -0.00093 -0.00093 2.08872 A15 2.09896 0.00032 0.00000 0.00112 0.00112 2.10009 A16 2.09730 -0.00012 0.00000 -0.00032 -0.00032 2.09698 A17 2.11389 -0.00012 0.00000 -0.00096 -0.00096 2.11293 A18 2.07199 0.00024 0.00000 0.00128 0.00128 2.07327 A19 2.16792 -0.00047 0.00000 -0.00214 -0.00214 2.16578 A20 2.00537 0.00061 0.00000 0.00341 0.00341 2.00878 A21 2.10990 -0.00014 0.00000 -0.00127 -0.00127 2.10863 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001470 0.000450 NO RMS Force 0.000423 0.000300 NO Maximum Displacement 0.009024 0.001800 NO RMS Displacement 0.002147 0.001200 NO Predicted change in Energy=-1.805950D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000999 0.000000 0.000032 2 6 0 -0.000576 0.000000 1.391078 3 6 0 1.178947 0.000000 2.118836 4 6 0 2.384686 0.000000 1.433105 5 6 0 2.404778 0.000000 0.043313 6 6 0 1.208058 0.000000 -0.670842 7 1 0 1.246569 0.000000 -1.753379 8 6 0 3.702476 0.000000 -0.671480 9 8 0 3.812317 0.000000 -1.868389 10 1 0 4.597731 0.000000 -0.019631 11 1 0 3.318296 0.000000 1.985438 12 1 0 1.150929 0.000000 3.199747 13 35 0 -1.655150 0.000000 2.313160 14 1 0 -0.937645 0.000000 -0.540789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391046 0.000000 3 C 2.425202 1.385968 0.000000 4 C 2.783018 2.385632 1.387095 0.000000 5 C 2.406166 2.757208 2.410489 1.389938 0.000000 6 C 1.382712 2.390044 2.789830 2.410612 1.393612 7 H 2.151947 3.382747 3.872805 3.383636 2.137650 8 C 3.763862 4.238719 3.762189 2.483113 1.481536 9 O 4.246454 5.016201 4.778347 3.596943 2.373978 10 H 4.598771 4.809836 4.032508 2.647265 2.193856 11 H 3.867759 3.371672 2.143504 1.084758 2.146245 12 H 3.400751 2.144118 1.081273 2.154804 3.396353 13 Br 2.843726 1.894163 2.840752 4.134583 4.651368 14 H 1.081570 2.147140 3.399054 3.864472 3.393076 6 7 8 9 10 6 C 0.000000 7 H 1.083221 0.000000 8 C 2.494418 2.683651 0.000000 9 O 2.866405 2.568324 1.201938 0.000000 10 H 3.451659 3.773084 1.107424 2.008676 0.000000 11 H 3.392481 4.274436 2.684551 3.885363 2.378499 12 H 3.871010 4.954049 4.636463 5.724420 4.716444 13 Br 4.135484 4.995669 6.132882 6.883208 6.673862 14 H 2.149641 2.498232 4.641961 4.932004 5.559855 11 12 13 14 11 H 0.000000 12 H 2.484356 0.000000 13 Br 4.984232 2.942807 0.000000 14 H 4.949228 4.284127 2.942760 0.000000 Stoichiometry C7H5BrO Framework group CS[SG(C7H5BrO)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.124368 -0.169224 0.000000 2 6 0 0.000000 0.649804 0.000000 3 6 0 1.282885 0.125291 0.000000 4 6 0 1.438956 -1.252995 0.000000 5 6 0 0.327685 -2.087863 0.000000 6 6 0 -0.954336 -1.541441 0.000000 7 1 0 -1.806461 -2.210210 0.000000 8 6 0 0.514438 -3.557582 0.000000 9 8 0 -0.388097 -4.351362 0.000000 10 1 0 1.568536 -3.897087 0.000000 11 1 0 2.435227 -1.682114 0.000000 12 1 0 2.139876 0.784623 0.000000 13 35 0 -0.229452 2.530017 0.000000 14 1 0 -2.113125 0.269129 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0735470 0.4648701 0.4258510 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A' symmetry. There are 85 symmetry adapted cartesian basis functions of A" symmetry. There are 214 symmetry adapted basis functions of A' symmetry. There are 85 symmetry adapted basis functions of A" symmetry. 299 basis functions, 476 primitive gaussians, 319 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 588.8291648792 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 299 RedAO= T EigKep= 3.63D-06 NBF= 214 85 NBsUse= 299 1.00D-06 EigRej= -1.00D+00 NBFU= 214 85 Initial guess from the checkpoint file: "/scratch/webmo-13362/124218/Gau-5300.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000072 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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') (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') (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") (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") 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(RM062X) = -2919.09587414 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000209582 0.000000000 0.000274390 2 6 0.000446718 0.000000000 -0.000151170 3 6 -0.000462497 0.000000000 0.000089543 4 6 0.000126618 0.000000000 -0.000195178 5 6 -0.000207400 0.000000000 0.000016182 6 6 0.000179294 0.000000000 0.000029889 7 1 -0.000073535 0.000000000 0.000056160 8 6 0.000045879 0.000000000 0.000186701 9 8 -0.000037296 0.000000000 -0.000131773 10 1 -0.000072946 0.000000000 -0.000095252 11 1 -0.000050618 0.000000000 0.000009698 12 1 0.000095049 0.000000000 -0.000018280 13 35 0.000181297 0.000000000 -0.000048494 14 1 0.000039020 0.000000000 -0.000022415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462497 RMS 0.000139892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349467 RMS 0.000081670 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.73D-05 DEPred=-1.81D-05 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 5.0454D-01 3.5296D-02 Trust test= 9.60D-01 RLast= 1.18D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01025 0.01025 0.01850 0.02213 0.02236 Eigenvalues --- 0.02251 0.02253 0.02266 0.02267 0.02274 Eigenvalues --- 0.02290 0.15240 0.16000 0.16000 0.16000 Eigenvalues --- 0.16053 0.19513 0.21737 0.22009 0.23126 Eigenvalues --- 0.24113 0.24996 0.25083 0.33170 0.34577 Eigenvalues --- 0.35606 0.35849 0.35921 0.35991 0.42376 Eigenvalues --- 0.43444 0.47296 0.47422 0.47874 0.51609 Eigenvalues --- 1.03602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-6.93602252D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95238 0.04762 Iteration 1 RMS(Cart)= 0.00033033 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 7.19D-14 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62870 -0.00025 -0.00002 -0.00049 -0.00050 2.62819 R2 2.61295 -0.00005 -0.00010 0.00007 -0.00003 2.61291 R3 2.04387 -0.00002 -0.00011 0.00013 0.00002 2.04389 R4 2.61910 -0.00035 0.00001 -0.00072 -0.00071 2.61839 R5 3.57945 -0.00018 -0.00037 -0.00031 -0.00068 3.57877 R6 2.62123 0.00003 -0.00010 0.00023 0.00013 2.62136 R7 2.04331 -0.00002 -0.00011 0.00012 0.00001 2.04332 R8 2.62660 -0.00010 -0.00008 -0.00005 -0.00013 2.62647 R9 2.04990 -0.00004 -0.00011 0.00006 -0.00004 2.04985 R10 2.63355 -0.00017 -0.00010 -0.00017 -0.00027 2.63328 R11 2.79970 -0.00004 -0.00010 0.00007 -0.00003 2.79966 R12 2.04699 -0.00005 -0.00012 0.00005 -0.00007 2.04692 R13 2.27133 0.00011 -0.00003 0.00016 0.00012 2.27145 R14 2.09273 -0.00009 -0.00009 -0.00012 -0.00021 2.09252 A1 2.07707 -0.00008 -0.00001 -0.00034 -0.00035 2.07672 A2 2.09474 0.00011 -0.00004 0.00064 0.00061 2.09535 A3 2.11138 -0.00003 0.00004 -0.00031 -0.00026 2.11112 A4 2.12392 0.00021 -0.00002 0.00081 0.00080 2.12472 A5 2.07892 -0.00009 0.00000 -0.00035 -0.00035 2.07857 A6 2.08035 -0.00012 0.00001 -0.00046 -0.00045 2.07990 A7 2.07167 -0.00012 -0.00002 -0.00046 -0.00048 2.07119 A8 2.09770 0.00013 -0.00003 0.00070 0.00067 2.09837 A9 2.11382 -0.00001 0.00005 -0.00024 -0.00019 2.11363 A10 2.10236 -0.00002 0.00002 -0.00006 -0.00004 2.10232 A11 2.09026 -0.00005 0.00005 -0.00042 -0.00037 2.08989 A12 2.09057 0.00007 -0.00007 0.00048 0.00041 2.09098 A13 2.09437 0.00003 0.00001 0.00017 0.00018 2.09455 A14 2.08872 -0.00001 0.00004 -0.00014 -0.00009 2.08863 A15 2.10009 -0.00002 -0.00005 -0.00003 -0.00008 2.10000 A16 2.09698 -0.00003 0.00002 -0.00012 -0.00011 2.09687 A17 2.11293 -0.00003 0.00005 -0.00032 -0.00027 2.11266 A18 2.07327 0.00006 -0.00006 0.00044 0.00038 2.07365 A19 2.16578 -0.00004 0.00010 -0.00035 -0.00025 2.16553 A20 2.00878 0.00003 -0.00016 0.00043 0.00027 2.00905 A21 2.10863 0.00001 0.00006 -0.00008 -0.00002 2.10861 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.001548 0.001800 YES RMS Displacement 0.000330 0.001200 YES Predicted change in Energy=-6.041768D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.391 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.3827 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0816 -DE/DX = 0.0 ! ! R4 R(2,3) 1.386 -DE/DX = -0.0003 ! ! R5 R(2,13) 1.8942 -DE/DX = -0.0002 ! ! R6 R(3,4) 1.3871 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0813 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3899 -DE/DX = -0.0001 ! ! R9 R(4,11) 1.0848 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = -0.0002 ! ! R11 R(5,8) 1.4815 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0832 -DE/DX = -0.0001 ! ! R13 R(8,9) 1.2019 -DE/DX = 0.0001 ! ! R14 R(8,10) 1.1074 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 119.0073 -DE/DX = -0.0001 ! ! A2 A(2,1,14) 120.0196 -DE/DX = 0.0001 ! ! A3 A(6,1,14) 120.973 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6918 -DE/DX = 0.0002 ! ! A5 A(1,2,13) 119.1131 -DE/DX = -0.0001 ! ! A6 A(3,2,13) 119.1951 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 118.6978 -DE/DX = -0.0001 ! ! A8 A(2,3,12) 120.1895 -DE/DX = 0.0001 ! ! A9 A(4,3,12) 121.1127 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4561 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.7632 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.7807 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 119.9988 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.6749 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.3262 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1482 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.0622 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.7897 -DE/DX = 0.0001 ! ! A19 A(5,8,9) 124.0901 -DE/DX = 0.0 ! ! A20 A(5,8,10) 115.0944 -DE/DX = 0.0 ! ! A21 A(9,8,10) 120.8156 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 180.0 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 180.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,10) 0.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 0.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000999 0.000000 0.000032 2 6 0 -0.000576 0.000000 1.391078 3 6 0 1.178947 0.000000 2.118836 4 6 0 2.384686 0.000000 1.433105 5 6 0 2.404778 0.000000 0.043313 6 6 0 1.208058 0.000000 -0.670842 7 1 0 1.246569 0.000000 -1.753379 8 6 0 3.702476 0.000000 -0.671480 9 8 0 3.812317 0.000000 -1.868389 10 1 0 4.597731 0.000000 -0.019631 11 1 0 3.318296 0.000000 1.985438 12 1 0 1.150929 0.000000 3.199747 13 35 0 -1.655150 0.000000 2.313160 14 1 0 -0.937645 0.000000 -0.540789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391046 0.000000 3 C 2.425202 1.385968 0.000000 4 C 2.783018 2.385632 1.387095 0.000000 5 C 2.406166 2.757208 2.410489 1.389938 0.000000 6 C 1.382712 2.390044 2.789830 2.410612 1.393612 7 H 2.151947 3.382747 3.872805 3.383636 2.137650 8 C 3.763862 4.238719 3.762189 2.483113 1.481536 9 O 4.246454 5.016201 4.778347 3.596943 2.373978 10 H 4.598771 4.809836 4.032508 2.647265 2.193856 11 H 3.867759 3.371672 2.143504 1.084758 2.146245 12 H 3.400751 2.144118 1.081273 2.154804 3.396353 13 Br 2.843726 1.894163 2.840752 4.134583 4.651368 14 H 1.081570 2.147140 3.399054 3.864472 3.393076 6 7 8 9 10 6 C 0.000000 7 H 1.083221 0.000000 8 C 2.494418 2.683651 0.000000 9 O 2.866405 2.568324 1.201938 0.000000 10 H 3.451659 3.773084 1.107424 2.008676 0.000000 11 H 3.392481 4.274436 2.684551 3.885363 2.378499 12 H 3.871010 4.954049 4.636463 5.724420 4.716444 13 Br 4.135484 4.995669 6.132882 6.883208 6.673862 14 H 2.149641 2.498232 4.641961 4.932004 5.559855 11 12 13 14 11 H 0.000000 12 H 2.484356 0.000000 13 Br 4.984232 2.942807 0.000000 14 H 4.949228 4.284127 2.942760 0.000000 Stoichiometry C7H5BrO Framework group CS[SG(C7H5BrO)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.124368 -0.169224 0.000000 2 6 0 0.000000 0.649804 0.000000 3 6 0 1.282885 0.125291 0.000000 4 6 0 1.438956 -1.252995 0.000000 5 6 0 0.327685 -2.087863 0.000000 6 6 0 -0.954336 -1.541441 0.000000 7 1 0 -1.806461 -2.210210 0.000000 8 6 0 0.514438 -3.557582 0.000000 9 8 0 -0.388097 -4.351362 0.000000 10 1 0 1.568536 -3.897087 0.000000 11 1 0 2.435227 -1.682114 0.000000 12 1 0 2.139876 0.784623 0.000000 13 35 0 -0.229452 2.530017 0.000000 14 1 0 -2.113125 0.269129 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0735470 0.4648701 0.4258510 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (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") (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') (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') (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 -- -485.33883 -63.33186 -57.15878 -57.15620 -57.15611 Alpha occ. eigenvalues -- -19.63570 -10.64139 -10.62643 -10.57913 -10.57555 Alpha occ. eigenvalues -- -10.57461 -10.57323 -10.57166 -9.02664 -6.85432 Alpha occ. eigenvalues -- -6.84435 -6.84409 -2.88557 -2.88203 -2.88175 Alpha occ. eigenvalues -- -2.87291 -2.87290 -1.18874 -1.00792 -0.92829 Alpha occ. eigenvalues -- -0.88106 -0.85151 -0.74406 -0.72726 -0.67557 Alpha occ. eigenvalues -- -0.61302 -0.57433 -0.55381 -0.53150 -0.52172 Alpha occ. eigenvalues -- -0.51987 -0.50344 -0.46819 -0.44218 -0.43836 Alpha occ. eigenvalues -- -0.39233 -0.36436 -0.34653 -0.34153 -0.31546 Alpha virt. eigenvalues -- -0.04882 -0.01109 0.00054 0.01124 0.01718 Alpha virt. eigenvalues -- 0.02680 0.02992 0.04354 0.04441 0.05354 Alpha virt. eigenvalues -- 0.05398 0.06869 0.07003 0.07771 0.08526 Alpha virt. eigenvalues -- 0.09009 0.10139 0.10224 0.11645 0.13050 Alpha virt. eigenvalues -- 0.13995 0.14303 0.14369 0.14826 0.15604 Alpha virt. eigenvalues -- 0.16771 0.17295 0.17782 0.18333 0.19471 Alpha virt. eigenvalues -- 0.20495 0.20555 0.21722 0.21883 0.22504 Alpha virt. eigenvalues -- 0.22994 0.23587 0.24097 0.25811 0.26428 Alpha virt. eigenvalues -- 0.27034 0.27672 0.28291 0.30009 0.31116 Alpha virt. eigenvalues -- 0.31630 0.32583 0.34057 0.34861 0.36216 Alpha virt. eigenvalues -- 0.37923 0.38239 0.40697 0.41370 0.42228 Alpha virt. eigenvalues -- 0.43646 0.46211 0.49200 0.49499 0.51097 Alpha virt. eigenvalues -- 0.52098 0.53035 0.53615 0.53695 0.54253 Alpha virt. eigenvalues -- 0.54813 0.56741 0.59066 0.59613 0.60791 Alpha virt. eigenvalues -- 0.62113 0.62342 0.63796 0.65464 0.65765 Alpha virt. eigenvalues -- 0.66980 0.68437 0.68830 0.68840 0.70913 Alpha virt. eigenvalues -- 0.72093 0.73006 0.75538 0.77619 0.78773 Alpha virt. eigenvalues -- 0.79287 0.79975 0.82000 0.82128 0.82537 Alpha virt. eigenvalues -- 0.84461 0.84616 0.84957 0.86790 0.90244 Alpha virt. eigenvalues -- 0.91279 0.93038 0.94137 0.94243 0.97669 Alpha virt. eigenvalues -- 1.02202 1.04037 1.06409 1.07358 1.09494 Alpha virt. eigenvalues -- 1.11563 1.14938 1.17243 1.17345 1.20196 Alpha virt. eigenvalues -- 1.20335 1.22987 1.25354 1.27326 1.29532 Alpha virt. eigenvalues -- 1.30291 1.32449 1.32871 1.34499 1.34978 Alpha virt. eigenvalues -- 1.36589 1.40549 1.47384 1.49634 1.51536 Alpha virt. eigenvalues -- 1.52002 1.53373 1.56247 1.59582 1.63012 Alpha virt. eigenvalues -- 1.63649 1.67664 1.74233 1.76297 1.77840 Alpha virt. eigenvalues -- 1.79370 1.79818 1.80736 1.86462 1.88085 Alpha virt. eigenvalues -- 1.90969 1.94116 1.95122 1.99053 2.01921 Alpha virt. eigenvalues -- 2.03845 2.09739 2.12396 2.13981 2.17237 Alpha virt. eigenvalues -- 2.19520 2.28378 2.30046 2.35981 2.38866 Alpha virt. eigenvalues -- 2.46326 2.50170 2.52020 2.58876 2.62990 Alpha virt. eigenvalues -- 2.68053 2.71210 2.73909 2.74920 2.76193 Alpha virt. eigenvalues -- 2.78151 2.78880 2.84330 2.88846 2.89297 Alpha virt. eigenvalues -- 2.92438 2.95327 2.96780 2.99562 3.07353 Alpha virt. eigenvalues -- 3.09715 3.12089 3.12809 3.15366 3.15689 Alpha virt. eigenvalues -- 3.16668 3.26414 3.27482 3.29344 3.31620 Alpha virt. eigenvalues -- 3.32059 3.35367 3.37283 3.38384 3.40849 Alpha virt. eigenvalues -- 3.44800 3.45256 3.46208 3.47712 3.55203 Alpha virt. eigenvalues -- 3.55762 3.56077 3.56862 3.58762 3.59293 Alpha virt. eigenvalues -- 3.60016 3.60409 3.63457 3.66032 3.73758 Alpha virt. eigenvalues -- 3.74541 3.77611 3.83001 3.85271 3.88240 Alpha virt. eigenvalues -- 3.91039 3.94675 3.96528 3.97511 4.03297 Alpha virt. eigenvalues -- 4.05800 4.10552 4.17936 4.43703 4.49327 Alpha virt. eigenvalues -- 4.64218 4.78969 4.86776 5.14191 5.25864 Alpha virt. eigenvalues -- 5.35516 6.13686 6.32469 6.37226 6.37530 Alpha virt. eigenvalues -- 6.53794 6.55331 6.79665 6.86089 7.00142 Alpha virt. eigenvalues -- 7.11020 7.19555 7.23178 7.64062 7.76551 Alpha virt. eigenvalues -- 7.92940 23.71006 24.02671 24.06960 24.10730 Alpha virt. eigenvalues -- 24.15759 24.20527 24.24245 48.51886 50.09789 Alpha virt. eigenvalues -- 290.79256 290.92864 291.129751021.12197 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.381057 -0.155962 -0.961094 -0.432230 -0.130762 -1.190223 2 C -0.155962 6.718668 -0.176077 0.221236 -0.787516 0.160765 3 C -0.961094 -0.176077 8.231582 -0.795374 0.058865 -0.733942 4 C -0.432230 0.221236 -0.795374 7.715865 -0.326418 -0.371323 5 C -0.130762 -0.787516 0.058865 -0.326418 7.111802 0.536143 6 C -1.190223 0.160765 -0.733942 -0.371323 0.536143 7.770551 7 H -0.026278 0.002671 -0.002489 0.012746 0.015319 0.351654 8 C 0.271342 -0.161178 0.154334 0.155586 -0.973673 -0.202091 9 O 0.073991 -0.016068 0.029297 0.004643 0.016550 -0.210187 10 H 0.001160 0.003316 0.051621 0.152162 -0.196705 -0.104994 11 H 0.008306 -0.002093 0.044492 0.307828 -0.012771 -0.013048 12 H -0.009138 -0.009649 0.375031 -0.001824 0.002184 -0.005437 13 Br 0.220990 -0.507067 0.217871 0.049584 0.065549 0.045097 14 H 0.388308 -0.027659 -0.009654 -0.005108 0.016119 -0.011705 7 8 9 10 11 12 1 C -0.026278 0.271342 0.073991 0.001160 0.008306 -0.009138 2 C 0.002671 -0.161178 -0.016068 0.003316 -0.002093 -0.009649 3 C -0.002489 0.154334 0.029297 0.051621 0.044492 0.375031 4 C 0.012746 0.155586 0.004643 0.152162 0.307828 -0.001824 5 C 0.015319 -0.973673 0.016550 -0.196705 -0.012771 0.002184 6 C 0.351654 -0.202091 -0.210187 -0.104994 -0.013048 -0.005437 7 H 0.482576 -0.005135 0.004774 0.000148 -0.000224 0.000028 8 C -0.005135 5.938804 0.408396 0.433025 0.005739 -0.002154 9 O 0.004774 0.408396 8.112559 -0.056819 0.000624 0.000000 10 H 0.000148 0.433025 -0.056819 0.591236 0.006074 0.000063 11 H -0.000224 0.005739 0.000624 0.006074 0.516063 -0.003602 12 H 0.000028 -0.002154 0.000000 0.000063 -0.003602 0.502467 13 Br -0.000055 -0.000330 0.000022 0.000072 -0.000118 -0.006684 14 H -0.003338 -0.001857 0.000166 0.000030 0.000040 0.000075 13 14 1 C 0.220990 0.388308 2 C -0.507067 -0.027659 3 C 0.217871 -0.009654 4 C 0.049584 -0.005108 5 C 0.065549 0.016119 6 C 0.045097 -0.011705 7 H -0.000055 -0.003338 8 C -0.000330 -0.001857 9 O 0.000022 0.000166 10 H 0.000072 0.000030 11 H -0.000118 0.000040 12 H -0.006684 0.000075 13 Br 34.990860 -0.006585 14 H -0.006585 0.501120 Mulliken charges: 1 1 C -0.439466 2 C 0.736613 3 C -0.484463 4 C -0.687373 5 C 0.605315 6 C -0.021258 7 H 0.167604 8 C -0.020807 9 O -0.367948 10 H 0.119612 11 H 0.142690 12 H 0.158640 13 Br -0.069208 14 H 0.160048 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.279418 2 C 0.736613 3 C -0.325823 4 C -0.544682 5 C 0.605315 6 C 0.146346 8 C 0.098805 9 O -0.367948 13 Br -0.069208 Electronic spatial extent (au): = 2254.3143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6506 Y= 1.3067 Z= 0.0000 Tot= 2.1052 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.0154 YY= -78.9286 ZZ= -67.1248 XY= -6.0900 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.6742 YY= -11.2390 ZZ= 0.5648 XY= -6.0900 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7123 YYY= 153.6461 ZZZ= 0.0000 XYY= 23.9129 XXY= 14.9802 XXZ= 0.0000 XZZ= -3.5954 YZZ= 22.4437 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.9734 YYYY= -2566.9542 ZZZZ= -76.2343 XXXY= 48.2189 XXXZ= 0.0000 YYYX= -65.7363 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -400.7264 XXZZ= -79.0773 YYZZ= -378.0418 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 18.8633 N-N= 5.888291648792D+02 E-N=-8.134314718479D+03 KE= 2.915046118460D+03 Symmetry A' KE= 2.527796310636D+03 Symmetry A" KE= 3.872498078245D+02 B after Tr= 0.002567 0.000000 -0.001729 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 O,8,B8,5,A7,6,D6,0 H,8,B9,5,A8,6,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 Br,2,B12,1,A11,6,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.39104607 B2=1.38596754 B3=1.38709516 B4=1.38993794 B5=1.38271173 B6=1.0832212 B7=1.48153621 B8=1.20193817 B9=1.10742401 B10=1.08475773 B11=1.08127342 B12=1.89416271 B13=1.08157001 A1=121.69176291 A2=118.69780741 A3=120.45611153 A4=119.00731667 A5=121.06216702 A6=120.32622395 A7=124.09006621 A8=115.09436377 A9=119.78073153 A10=121.11271432 A11=119.11314695 A12=120.01964839 D1=0. D2=0. D3=0. D4=180. D5=180. D6=0. D7=180. D8=180. D9=180. D10=180. D11=180. 1\1\GINC-COMPUTE-0-13\FOpt\RM062X\6-311+G(2d,p)\C7H5Br1O1\ZDANOVSKAIA\ 14-May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\21. 4-bromobenzaldehyde\\0,1\C,-0.0009979095,0.,0.0000315122\C,-0.00057467 96,0.,1.3910775221\C,1.1789480713,0.,2.1188358022\C,2.3846869618,0.,1. 4331050154\C,2.4047787597,0.,0.0433123006\C,1.2080593467,0.,-0.6708427 557\H,1.2465701974,0.,-1.7533791663\C,3.7024768342,0.,-0.6714808407\O, 3.8123178376,0.,-1.8683894899\H,4.5977314823,0.,-0.0196318855\H,3.3182 969645,0.,1.9854379741\H,1.1509294013,0.,3.1997461435\Br,-1.6551495493 ,0.,2.3131590578\H,-0.937644097,0.,-0.5407897183\\Version=EM64L-G09Rev D.01\State=1-A'\HF=-2919.0958741\RMSD=4.740e-09\RMSF=1.399e-04\Dipole= -0.0329298,0.,0.8276052\Quadrupole=1.6071512,0.4199174,-2.0270686,0.,9 .1408602,0.\PG=CS [SG(C7H5Br1O1)]\\@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 19 minutes 42.6 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Sun May 14 14:50:04 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/124218/Gau-5300.chk" ----------------------- 21. 4-bromobenzaldehyde ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0009988061,0.,0.0000319786 C,0,-0.0005755761,0.,1.3910779884 C,0,1.1789471747,0.,2.1188362686 C,0,2.3846860653,0.,1.4331054818 C,0,2.4047778631,0.,0.0433127669 C,0,1.2080584502,0.,-0.6708422894 H,0,1.2465693008,0.,-1.7533786999 C,0,3.7024759377,0.,-0.6714803743 O,0,3.8123169411,0.,-1.8683890236 H,0,4.5977305857,0.,-0.0196314191 H,0,3.3182960679,0.,1.9854384405 H,0,1.1509285048,0.,3.1997466099 Br,0,-1.6551504458,0.,2.3131595242 H,0,-0.9376449935,0.,-0.5407892519 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.391 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3827 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0816 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.386 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.8942 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3871 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0813 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3899 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0848 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3936 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4815 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0832 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.2019 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.1074 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.0073 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 120.0196 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 120.973 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6918 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 119.1131 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 119.1951 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.6978 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.1895 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 121.1127 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4561 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.7632 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 119.7807 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.9988 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 119.6749 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.3262 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1482 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 121.0622 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.7897 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 124.0901 calculate D2E/DX2 analytically ! ! A20 A(5,8,10) 115.0944 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 120.8156 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 180.0 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,13) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 180.0 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 180.0 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) 180.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,10) 0.0 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,10) 180.0 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 -0.000999 0.000000 0.000032 2 6 0 -0.000576 0.000000 1.391078 3 6 0 1.178947 0.000000 2.118836 4 6 0 2.384686 0.000000 1.433105 5 6 0 2.404778 0.000000 0.043313 6 6 0 1.208058 0.000000 -0.670842 7 1 0 1.246569 0.000000 -1.753379 8 6 0 3.702476 0.000000 -0.671480 9 8 0 3.812317 0.000000 -1.868389 10 1 0 4.597731 0.000000 -0.019631 11 1 0 3.318296 0.000000 1.985438 12 1 0 1.150929 0.000000 3.199747 13 35 0 -1.655150 0.000000 2.313160 14 1 0 -0.937645 0.000000 -0.540789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391046 0.000000 3 C 2.425202 1.385968 0.000000 4 C 2.783018 2.385632 1.387095 0.000000 5 C 2.406166 2.757208 2.410489 1.389938 0.000000 6 C 1.382712 2.390044 2.789830 2.410612 1.393612 7 H 2.151947 3.382747 3.872805 3.383636 2.137650 8 C 3.763862 4.238719 3.762189 2.483113 1.481536 9 O 4.246454 5.016201 4.778347 3.596943 2.373978 10 H 4.598771 4.809836 4.032508 2.647265 2.193856 11 H 3.867759 3.371672 2.143504 1.084758 2.146245 12 H 3.400751 2.144118 1.081273 2.154804 3.396353 13 Br 2.843726 1.894163 2.840752 4.134583 4.651368 14 H 1.081570 2.147140 3.399054 3.864472 3.393076 6 7 8 9 10 6 C 0.000000 7 H 1.083221 0.000000 8 C 2.494418 2.683651 0.000000 9 O 2.866405 2.568324 1.201938 0.000000 10 H 3.451659 3.773084 1.107424 2.008676 0.000000 11 H 3.392481 4.274436 2.684551 3.885363 2.378499 12 H 3.871010 4.954049 4.636463 5.724420 4.716444 13 Br 4.135484 4.995669 6.132882 6.883208 6.673862 14 H 2.149641 2.498232 4.641961 4.932004 5.559855 11 12 13 14 11 H 0.000000 12 H 2.484356 0.000000 13 Br 4.984232 2.942807 0.000000 14 H 4.949228 4.284127 2.942760 0.000000 Stoichiometry C7H5BrO Framework group CS[SG(C7H5BrO)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.124368 -0.169224 0.000000 2 6 0 0.000000 0.649804 0.000000 3 6 0 1.282885 0.125291 0.000000 4 6 0 1.438956 -1.252995 0.000000 5 6 0 0.327685 -2.087863 0.000000 6 6 0 -0.954336 -1.541441 0.000000 7 1 0 -1.806461 -2.210210 0.000000 8 6 0 0.514438 -3.557582 0.000000 9 8 0 -0.388097 -4.351362 0.000000 10 1 0 1.568536 -3.897087 0.000000 11 1 0 2.435227 -1.682114 0.000000 12 1 0 2.139876 0.784623 0.000000 13 35 0 -0.229452 2.530017 0.000000 14 1 0 -2.113125 0.269129 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0735470 0.4648701 0.4258510 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A' symmetry. There are 85 symmetry adapted cartesian basis functions of A" symmetry. There are 214 symmetry adapted basis functions of A' symmetry. There are 85 symmetry adapted basis functions of A" symmetry. 299 basis functions, 476 primitive gaussians, 319 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 588.8291648792 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 299 RedAO= T EigKep= 3.63D-06 NBF= 214 85 NBsUse= 299 1.00D-06 EigRej= -1.00D+00 NBFU= 214 85 Initial guess from the checkpoint file: "/scratch/webmo-13362/124218/Gau-5300.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (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") (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') (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') (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') 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(RM062X) = -2919.09587414 A.U. after 1 cycles NFock= 1 Conv=0.85D-08 -V/T= 2.0014 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 299 NBasis= 299 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 299 NOA= 45 NOB= 45 NVA= 254 NVB= 254 **** Warning!!: The largest alpha MO coefficient is 0.19387884D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 2.54D-14 2.22D-09 XBig12= 1.16D+02 7.33D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.54D-14 2.22D-09 XBig12= 1.28D+01 6.44D-01. 42 vectors produced by pass 2 Test12= 2.54D-14 2.22D-09 XBig12= 2.79D-01 1.25D-01. 42 vectors produced by pass 3 Test12= 2.54D-14 2.22D-09 XBig12= 5.39D-03 1.02D-02. 42 vectors produced by pass 4 Test12= 2.54D-14 2.22D-09 XBig12= 6.50D-05 1.24D-03. 42 vectors produced by pass 5 Test12= 2.54D-14 2.22D-09 XBig12= 4.08D-07 1.04D-04. 38 vectors produced by pass 6 Test12= 2.54D-14 2.22D-09 XBig12= 1.64D-09 5.81D-06. 17 vectors produced by pass 7 Test12= 2.54D-14 2.22D-09 XBig12= 9.33D-12 6.14D-07. 12 vectors produced by pass 8 Test12= 2.54D-14 2.22D-09 XBig12= 2.19D-13 8.73D-08. 9 vectors produced by pass 9 Test12= 2.54D-14 2.22D-09 XBig12= 2.34D-14 4.18D-08. 9 vectors produced by pass 10 Test12= 2.54D-14 2.22D-09 XBig12= 1.53D-15 6.18D-09. 8 vectors produced by pass 11 Test12= 2.54D-14 2.22D-09 XBig12= 1.12D-15 6.73D-09. 7 vectors produced by pass 12 Test12= 2.54D-14 2.22D-09 XBig12= 7.72D-16 6.10D-09. 6 vectors produced by pass 13 Test12= 2.54D-14 2.22D-09 XBig12= 9.36D-16 3.77D-09. 6 vectors produced by pass 14 Test12= 2.54D-14 2.22D-09 XBig12= 6.46D-16 3.22D-09. 5 vectors produced by pass 15 Test12= 2.54D-14 2.22D-09 XBig12= 7.58D-16 3.84D-09. 4 vectors produced by pass 16 Test12= 2.54D-14 2.22D-09 XBig12= 4.17D-16 3.13D-09. 4 vectors produced by pass 17 Test12= 2.54D-14 2.22D-09 XBig12= 8.41D-16 4.19D-09. 4 vectors produced by pass 18 Test12= 2.54D-14 2.22D-09 XBig12= 4.78D-16 2.90D-09. 3 vectors produced by pass 19 Test12= 2.54D-14 2.22D-09 XBig12= 4.09D-16 3.08D-09. 1 vectors produced by pass 20 Test12= 2.54D-14 2.22D-09 XBig12= 2.29D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 385 with 45 vectors. Isotropic polarizability for W= 0.000000 105.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (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") (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') (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') (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 -- -485.33883 -63.33186 -57.15878 -57.15620 -57.15611 Alpha occ. eigenvalues -- -19.63570 -10.64139 -10.62643 -10.57913 -10.57555 Alpha occ. eigenvalues -- -10.57461 -10.57323 -10.57166 -9.02664 -6.85432 Alpha occ. eigenvalues -- -6.84435 -6.84409 -2.88557 -2.88203 -2.88175 Alpha occ. eigenvalues -- -2.87291 -2.87290 -1.18874 -1.00792 -0.92829 Alpha occ. eigenvalues -- -0.88106 -0.85151 -0.74406 -0.72726 -0.67557 Alpha occ. eigenvalues -- -0.61302 -0.57433 -0.55381 -0.53150 -0.52172 Alpha occ. eigenvalues -- -0.51987 -0.50344 -0.46819 -0.44218 -0.43836 Alpha occ. eigenvalues -- -0.39233 -0.36436 -0.34653 -0.34153 -0.31546 Alpha virt. eigenvalues -- -0.04882 -0.01109 0.00054 0.01124 0.01718 Alpha virt. eigenvalues -- 0.02680 0.02992 0.04354 0.04441 0.05354 Alpha virt. eigenvalues -- 0.05398 0.06869 0.07003 0.07771 0.08526 Alpha virt. eigenvalues -- 0.09009 0.10139 0.10224 0.11645 0.13050 Alpha virt. eigenvalues -- 0.13995 0.14303 0.14369 0.14826 0.15604 Alpha virt. eigenvalues -- 0.16771 0.17295 0.17782 0.18333 0.19471 Alpha virt. eigenvalues -- 0.20495 0.20555 0.21722 0.21883 0.22504 Alpha virt. eigenvalues -- 0.22994 0.23587 0.24097 0.25811 0.26428 Alpha virt. eigenvalues -- 0.27034 0.27672 0.28291 0.30009 0.31116 Alpha virt. eigenvalues -- 0.31630 0.32583 0.34057 0.34861 0.36216 Alpha virt. eigenvalues -- 0.37923 0.38239 0.40697 0.41370 0.42228 Alpha virt. eigenvalues -- 0.43646 0.46211 0.49200 0.49499 0.51097 Alpha virt. eigenvalues -- 0.52098 0.53035 0.53615 0.53695 0.54253 Alpha virt. eigenvalues -- 0.54813 0.56741 0.59066 0.59613 0.60791 Alpha virt. eigenvalues -- 0.62113 0.62342 0.63796 0.65464 0.65765 Alpha virt. eigenvalues -- 0.66980 0.68437 0.68830 0.68840 0.70913 Alpha virt. eigenvalues -- 0.72093 0.73006 0.75538 0.77619 0.78773 Alpha virt. eigenvalues -- 0.79287 0.79975 0.82000 0.82128 0.82537 Alpha virt. eigenvalues -- 0.84461 0.84616 0.84957 0.86790 0.90244 Alpha virt. eigenvalues -- 0.91279 0.93038 0.94137 0.94243 0.97669 Alpha virt. eigenvalues -- 1.02202 1.04037 1.06409 1.07358 1.09494 Alpha virt. eigenvalues -- 1.11563 1.14938 1.17243 1.17345 1.20196 Alpha virt. eigenvalues -- 1.20335 1.22987 1.25354 1.27326 1.29532 Alpha virt. eigenvalues -- 1.30291 1.32449 1.32871 1.34499 1.34978 Alpha virt. eigenvalues -- 1.36589 1.40549 1.47384 1.49634 1.51536 Alpha virt. eigenvalues -- 1.52002 1.53373 1.56247 1.59582 1.63012 Alpha virt. eigenvalues -- 1.63649 1.67664 1.74233 1.76297 1.77840 Alpha virt. eigenvalues -- 1.79370 1.79818 1.80736 1.86462 1.88085 Alpha virt. eigenvalues -- 1.90969 1.94116 1.95122 1.99053 2.01921 Alpha virt. eigenvalues -- 2.03845 2.09739 2.12396 2.13981 2.17237 Alpha virt. eigenvalues -- 2.19520 2.28378 2.30046 2.35981 2.38866 Alpha virt. eigenvalues -- 2.46326 2.50170 2.52020 2.58876 2.62990 Alpha virt. eigenvalues -- 2.68053 2.71210 2.73909 2.74920 2.76193 Alpha virt. eigenvalues -- 2.78151 2.78880 2.84330 2.88846 2.89297 Alpha virt. eigenvalues -- 2.92438 2.95327 2.96780 2.99562 3.07353 Alpha virt. eigenvalues -- 3.09715 3.12089 3.12809 3.15366 3.15689 Alpha virt. eigenvalues -- 3.16668 3.26414 3.27482 3.29344 3.31620 Alpha virt. eigenvalues -- 3.32059 3.35367 3.37283 3.38384 3.40849 Alpha virt. eigenvalues -- 3.44800 3.45256 3.46208 3.47712 3.55203 Alpha virt. eigenvalues -- 3.55762 3.56077 3.56862 3.58762 3.59293 Alpha virt. eigenvalues -- 3.60016 3.60409 3.63457 3.66032 3.73758 Alpha virt. eigenvalues -- 3.74541 3.77611 3.83001 3.85271 3.88240 Alpha virt. eigenvalues -- 3.91039 3.94675 3.96528 3.97511 4.03297 Alpha virt. eigenvalues -- 4.05800 4.10552 4.17936 4.43703 4.49327 Alpha virt. eigenvalues -- 4.64218 4.78969 4.86776 5.14191 5.25864 Alpha virt. eigenvalues -- 5.35516 6.13686 6.32469 6.37226 6.37530 Alpha virt. eigenvalues -- 6.53794 6.55331 6.79665 6.86089 7.00142 Alpha virt. eigenvalues -- 7.11020 7.19555 7.23178 7.64062 7.76551 Alpha virt. eigenvalues -- 7.92940 23.71006 24.02671 24.06960 24.10730 Alpha virt. eigenvalues -- 24.15759 24.20527 24.24245 48.51886 50.09789 Alpha virt. eigenvalues -- 290.79256 290.92864 291.129751021.12197 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.381056 -0.155962 -0.961094 -0.432230 -0.130762 -1.190222 2 C -0.155962 6.718668 -0.176077 0.221235 -0.787515 0.160765 3 C -0.961094 -0.176077 8.231580 -0.795373 0.058865 -0.733941 4 C -0.432230 0.221235 -0.795373 7.715864 -0.326418 -0.371324 5 C -0.130762 -0.787515 0.058865 -0.326418 7.111802 0.536143 6 C -1.190222 0.160765 -0.733941 -0.371324 0.536143 7.770549 7 H -0.026278 0.002671 -0.002489 0.012746 0.015319 0.351654 8 C 0.271342 -0.161178 0.154334 0.155586 -0.973673 -0.202092 9 O 0.073991 -0.016068 0.029297 0.004643 0.016550 -0.210187 10 H 0.001160 0.003316 0.051621 0.152162 -0.196705 -0.104994 11 H 0.008306 -0.002093 0.044492 0.307828 -0.012771 -0.013048 12 H -0.009138 -0.009649 0.375031 -0.001824 0.002184 -0.005437 13 Br 0.220990 -0.507067 0.217871 0.049584 0.065549 0.045097 14 H 0.388308 -0.027659 -0.009654 -0.005108 0.016119 -0.011705 7 8 9 10 11 12 1 C -0.026278 0.271342 0.073991 0.001160 0.008306 -0.009138 2 C 0.002671 -0.161178 -0.016068 0.003316 -0.002093 -0.009649 3 C -0.002489 0.154334 0.029297 0.051621 0.044492 0.375031 4 C 0.012746 0.155586 0.004643 0.152162 0.307828 -0.001824 5 C 0.015319 -0.973673 0.016550 -0.196705 -0.012771 0.002184 6 C 0.351654 -0.202092 -0.210187 -0.104994 -0.013048 -0.005437 7 H 0.482576 -0.005135 0.004774 0.000148 -0.000224 0.000028 8 C -0.005135 5.938803 0.408396 0.433025 0.005739 -0.002154 9 O 0.004774 0.408396 8.112559 -0.056819 0.000624 0.000000 10 H 0.000148 0.433025 -0.056819 0.591236 0.006074 0.000063 11 H -0.000224 0.005739 0.000624 0.006074 0.516063 -0.003602 12 H 0.000028 -0.002154 0.000000 0.000063 -0.003602 0.502467 13 Br -0.000055 -0.000330 0.000022 0.000072 -0.000118 -0.006684 14 H -0.003338 -0.001857 0.000166 0.000030 0.000040 0.000075 13 14 1 C 0.220990 0.388308 2 C -0.507067 -0.027659 3 C 0.217871 -0.009654 4 C 0.049584 -0.005108 5 C 0.065549 0.016119 6 C 0.045097 -0.011705 7 H -0.000055 -0.003338 8 C -0.000330 -0.001857 9 O 0.000022 0.000166 10 H 0.000072 0.000030 11 H -0.000118 0.000040 12 H -0.006684 0.000075 13 Br 34.990860 -0.006585 14 H -0.006585 0.501120 Mulliken charges: 1 1 C -0.439466 2 C 0.736613 3 C -0.484463 4 C -0.687373 5 C 0.605315 6 C -0.021258 7 H 0.167604 8 C -0.020807 9 O -0.367948 10 H 0.119612 11 H 0.142690 12 H 0.158640 13 Br -0.069208 14 H 0.160048 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.279418 2 C 0.736613 3 C -0.325823 4 C -0.544682 5 C 0.605315 6 C 0.146346 8 C 0.098805 9 O -0.367948 13 Br -0.069208 APT charges: 1 1 C -0.209978 2 C 0.458227 3 C -0.207460 4 C 0.053932 5 C -0.347565 6 C 0.040808 7 H 0.083837 8 C 1.008010 9 O -0.759751 10 H -0.047408 11 H 0.052964 12 H 0.074896 13 Br -0.274799 14 H 0.074288 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.135690 2 C 0.458227 3 C -0.132564 4 C 0.106896 5 C -0.347565 6 C 0.124645 8 C 0.960602 9 O -0.759751 13 Br -0.274799 Electronic spatial extent (au): = 2254.3143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6506 Y= 1.3067 Z= 0.0000 Tot= 2.1052 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.0154 YY= -78.9285 ZZ= -67.1248 XY= -6.0900 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.6742 YY= -11.2390 ZZ= 0.5648 XY= -6.0900 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7123 YYY= 153.6461 ZZZ= 0.0000 XYY= 23.9129 XXY= 14.9802 XXZ= 0.0000 XZZ= -3.5954 YZZ= 22.4437 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.9734 YYYY= -2566.9541 ZZZZ= -76.2343 XXXY= 48.2189 XXXZ= 0.0000 YYYX= -65.7363 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -400.7264 XXZZ= -79.0773 YYZZ= -378.0418 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 18.8633 N-N= 5.888291648792D+02 E-N=-8.134314714844D+03 KE= 2.915046116809D+03 Symmetry A' KE= 2.527796309555D+03 Symmetry A" KE= 3.872498072534D+02 Exact polarizability: 98.999 -2.628 158.344 0.000 0.000 58.833 Approx polarizability: 140.453 2.015 183.346 0.000 0.000 82.029 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0055 -0.0044 -0.0024 7.0548 9.6135 15.9735 Low frequencies --- 79.1343 165.7856 168.0341 Diagonal vibrational polarizability: 4.1176878 16.1352493 26.0230628 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 -- 78.9695 165.7834 168.0299 Red. masses -- 9.6976 3.4528 9.7635 Frc consts -- 0.0356 0.0559 0.1624 IR Inten -- 3.1814 7.6892 5.1115 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.36 0.00 0.00 0.08 0.23 0.00 0.00 2 6 0.00 0.00 0.19 0.00 0.00 0.15 0.22 0.00 0.00 3 6 0.00 0.00 0.14 0.00 0.00 0.22 0.24 0.01 0.00 4 6 0.00 0.00 0.16 0.00 0.00 0.03 0.24 0.00 0.00 5 6 0.00 0.00 0.20 0.00 0.00 -0.11 0.21 0.02 0.00 6 6 0.00 0.00 0.35 0.00 0.00 -0.03 0.23 0.03 0.00 7 1 0.00 0.00 0.40 0.00 0.00 -0.10 0.24 0.02 0.00 8 6 0.00 0.00 -0.09 0.00 0.00 -0.28 -0.12 -0.01 0.00 9 8 0.00 0.00 -0.48 0.00 0.00 0.18 -0.40 0.30 0.00 10 1 0.00 0.00 0.03 0.00 0.00 -0.83 -0.24 -0.35 0.00 11 1 0.00 0.00 0.08 0.00 0.00 0.00 0.24 -0.01 0.00 12 1 0.00 0.00 0.04 0.00 0.00 0.31 0.23 0.02 0.00 13 35 0.00 0.00 -0.12 0.00 0.00 -0.04 -0.12 -0.06 0.00 14 1 0.00 0.00 0.45 0.00 0.00 0.07 0.24 0.01 0.00 4 5 6 A' A" A' Frequencies -- 268.5553 304.1918 307.7416 Red. masses -- 10.5012 3.3838 5.5683 Frc consts -- 0.4462 0.1845 0.3107 IR Inten -- 0.0350 2.7046 10.1331 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.06 0.00 0.00 0.00 -0.17 0.09 0.23 0.00 2 6 -0.24 -0.06 0.00 0.00 0.00 -0.21 0.21 0.04 0.00 3 6 -0.18 0.16 0.00 0.00 0.00 -0.08 0.17 -0.02 0.00 4 6 0.01 0.23 0.00 0.00 0.00 0.13 -0.07 -0.04 0.00 5 6 0.05 0.20 0.00 0.00 0.00 0.24 -0.19 0.12 0.00 6 6 -0.04 -0.02 0.00 0.00 0.00 0.17 -0.15 0.22 0.00 7 1 0.10 -0.19 0.00 0.00 0.00 0.22 -0.24 0.33 0.00 8 6 0.07 0.27 0.00 0.00 0.00 -0.17 -0.03 0.16 0.00 9 8 -0.02 0.37 0.00 0.00 0.00 0.01 0.15 -0.03 0.00 10 1 0.04 0.19 0.00 0.00 0.00 -0.77 0.04 0.37 0.00 11 1 0.04 0.29 0.00 0.00 0.00 0.15 -0.15 -0.23 0.00 12 1 -0.31 0.34 0.00 0.00 0.00 -0.11 0.24 -0.12 0.00 13 35 0.09 -0.19 0.00 0.00 0.00 0.02 -0.03 -0.11 0.00 14 1 -0.25 -0.12 0.00 0.00 0.00 -0.32 0.18 0.43 0.00 7 8 9 A" A" A' Frequencies -- 421.9658 492.7032 516.4251 Red. masses -- 2.8687 2.8509 7.2819 Frc consts -- 0.3009 0.4078 1.1442 IR Inten -- 0.0284 18.5176 8.0619 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.19 0.00 0.00 -0.05 0.00 0.17 0.00 2 6 0.00 0.00 0.04 0.00 0.00 0.28 -0.08 0.20 0.00 3 6 0.00 0.00 0.20 0.00 0.00 -0.08 -0.08 0.26 0.00 4 6 0.00 0.00 -0.23 0.00 0.00 -0.08 0.05 0.25 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.25 0.11 0.03 0.00 6 6 0.00 0.00 0.19 0.00 0.00 -0.10 0.17 0.18 0.00 7 1 0.00 0.00 0.41 0.00 0.00 -0.49 0.15 0.21 0.00 8 6 0.00 0.00 0.04 0.00 0.00 0.01 -0.15 -0.21 0.00 9 8 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.07 -0.34 0.00 10 1 0.00 0.00 0.14 0.00 0.00 -0.25 -0.16 -0.22 0.00 11 1 0.00 0.00 -0.52 0.00 0.00 -0.42 0.14 0.46 0.00 12 1 0.00 0.00 0.41 0.00 0.00 -0.43 -0.14 0.34 0.00 13 35 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.08 0.00 14 1 0.00 0.00 -0.44 0.00 0.00 -0.41 -0.05 0.06 0.00 10 11 12 A' A' A" Frequencies -- 642.2337 698.9442 723.5709 Red. masses -- 7.0249 6.4517 3.6263 Frc consts -- 1.7072 1.8570 1.1186 IR Inten -- 0.9485 5.0091 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.23 0.00 -0.13 -0.15 0.00 0.00 0.00 -0.16 2 6 0.13 0.06 0.00 0.01 -0.25 0.00 0.00 0.00 0.26 3 6 0.15 0.32 0.00 0.23 0.07 0.00 0.00 0.00 -0.17 4 6 -0.29 0.26 0.00 0.27 0.07 0.00 0.00 0.00 0.17 5 6 -0.12 -0.04 0.00 0.00 0.23 0.00 0.00 0.00 -0.24 6 6 -0.17 -0.28 0.00 -0.10 -0.12 0.00 0.00 0.00 0.17 7 1 -0.28 -0.15 0.00 0.12 -0.41 0.00 0.00 0.00 0.37 8 6 0.02 -0.05 0.00 -0.29 0.19 0.00 0.00 0.00 -0.04 9 8 -0.04 0.01 0.00 0.02 -0.20 0.00 0.00 0.00 0.01 10 1 0.01 -0.09 0.00 -0.23 0.38 0.00 0.00 0.00 0.23 11 1 -0.33 0.17 0.00 0.19 -0.13 0.00 0.00 0.00 0.40 12 1 0.26 0.18 0.00 0.05 0.31 0.00 0.00 0.00 -0.44 13 35 0.01 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.00 14 1 0.31 -0.11 0.00 -0.07 -0.01 0.00 0.00 0.00 -0.46 13 14 15 A" A' A" Frequencies -- 844.5998 851.9614 859.3969 Red. masses -- 1.3995 4.8823 1.2601 Frc consts -- 0.5882 2.0879 0.5483 IR Inten -- 48.5548 84.9320 1.2252 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.26 -0.12 0.00 0.00 0.00 0.10 2 6 0.00 0.00 -0.09 -0.04 0.15 0.00 0.00 0.00 -0.02 3 6 0.00 0.00 0.08 -0.19 -0.10 0.00 0.00 0.00 -0.05 4 6 0.00 0.00 0.09 -0.09 -0.04 0.00 0.00 0.00 -0.06 5 6 0.00 0.00 -0.06 -0.01 0.01 0.00 0.00 0.00 -0.01 6 6 0.00 0.00 0.05 0.23 -0.05 0.00 0.00 0.00 0.07 7 1 0.00 0.00 -0.33 0.22 -0.02 0.00 0.00 0.00 -0.48 8 6 0.00 0.00 -0.03 -0.23 0.27 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.01 0.05 -0.05 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.22 -0.15 0.54 0.00 0.00 0.00 0.02 11 1 0.00 0.00 -0.59 -0.06 0.06 0.00 0.00 0.00 0.41 12 1 0.00 0.00 -0.54 -0.08 -0.26 0.00 0.00 0.00 0.40 13 35 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.41 0.13 -0.43 0.00 0.00 0.00 -0.65 16 17 18 A" A" A' Frequencies -- 984.5154 1009.0049 1036.0415 Red. masses -- 1.3420 1.3750 3.7334 Frc consts -- 0.7664 0.8248 2.3611 IR Inten -- 0.1593 0.0674 21.6951 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.10 0.17 0.00 0.00 2 6 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 0.16 0.00 3 6 0.00 0.00 0.12 0.00 0.00 -0.05 -0.17 -0.04 0.00 4 6 0.00 0.00 -0.10 0.00 0.00 0.06 0.28 -0.05 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 6 6 0.00 0.00 -0.04 0.00 0.00 -0.12 -0.27 -0.10 0.00 7 1 0.00 0.00 0.28 0.00 0.00 0.69 -0.47 0.14 0.00 8 6 0.00 0.00 0.06 0.00 0.00 0.05 0.01 -0.01 0.00 9 8 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 -0.25 0.00 0.00 -0.20 0.00 -0.07 0.00 11 1 0.00 0.00 0.57 0.00 0.00 -0.31 0.40 0.23 0.00 12 1 0.00 0.00 -0.67 0.00 0.00 0.27 -0.34 0.18 0.00 13 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 0.00 0.00 -0.24 0.00 0.00 -0.53 0.29 0.26 0.00 19 20 21 A" A' A' Frequencies -- 1045.3158 1106.2584 1132.5111 Red. masses -- 1.7807 2.8232 1.3218 Frc consts -- 1.1464 2.0356 0.9989 IR Inten -- 1.5867 43.2330 5.5515 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 -0.13 0.02 0.00 -0.01 0.07 0.00 2 6 0.00 0.00 0.00 -0.02 0.33 0.00 0.03 -0.01 0.00 3 6 0.00 0.00 -0.01 0.11 0.04 0.00 -0.04 -0.09 0.00 4 6 0.00 0.00 0.04 0.05 -0.08 0.00 -0.04 0.08 0.00 5 6 0.00 0.00 -0.11 0.01 0.00 0.00 0.02 0.03 0.00 6 6 0.00 0.00 0.06 -0.05 -0.10 0.00 -0.01 -0.07 0.00 7 1 0.00 0.00 -0.35 0.22 -0.46 0.00 0.29 -0.47 0.00 8 6 0.00 0.00 0.22 0.00 0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 0.00 0.00 -0.87 -0.01 -0.01 0.00 -0.01 -0.03 0.00 11 1 0.00 0.00 -0.20 -0.05 -0.35 0.00 0.11 0.44 0.00 12 1 0.00 0.00 0.04 0.41 -0.33 0.00 0.19 -0.39 0.00 13 35 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.13 -0.30 -0.31 0.00 0.17 0.49 0.00 22 23 24 A' A' A' Frequencies -- 1195.2835 1241.8875 1318.5036 Red. masses -- 1.1741 2.6938 3.3260 Frc consts -- 0.9883 2.4478 3.4067 IR Inten -- 24.2934 58.5097 4.5138 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 0.06 -0.09 0.00 -0.09 -0.11 0.00 2 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.31 0.02 0.00 3 6 0.05 -0.03 0.00 -0.06 -0.10 0.00 -0.12 0.08 0.00 4 6 0.02 0.04 0.00 -0.02 0.07 0.00 -0.09 -0.14 0.00 5 6 0.01 -0.07 0.00 0.01 0.31 0.00 0.13 0.00 0.00 6 6 -0.02 0.01 0.00 -0.04 0.08 0.00 -0.11 0.13 0.00 7 1 -0.31 0.39 0.00 -0.04 0.09 0.00 0.26 -0.35 0.00 8 6 -0.02 0.03 0.00 0.07 -0.10 0.00 -0.02 0.02 0.00 9 8 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.01 0.00 10 1 0.00 0.11 0.00 -0.05 -0.46 0.00 -0.03 -0.01 0.00 11 1 0.24 0.56 0.00 -0.14 -0.20 0.00 0.18 0.50 0.00 12 1 0.31 -0.36 0.00 0.22 -0.48 0.00 -0.29 0.29 0.00 13 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.18 -0.32 0.00 -0.12 -0.52 0.00 -0.19 -0.33 0.00 25 26 27 A' A' A' Frequencies -- 1329.0877 1419.8013 1456.9909 Red. masses -- 1.7251 1.4895 2.2308 Frc consts -- 1.7955 1.7691 2.7901 IR Inten -- 18.2529 23.3751 8.2969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.09 0.00 0.02 -0.08 0.00 -0.06 0.10 0.00 2 6 0.01 0.00 0.00 -0.03 -0.01 0.00 0.13 0.03 0.00 3 6 -0.07 0.08 0.00 -0.03 0.07 0.00 -0.02 -0.13 0.00 4 6 -0.03 -0.03 0.00 0.03 -0.05 0.00 -0.04 0.13 0.00 5 6 0.19 -0.01 0.00 -0.03 0.03 0.00 0.14 0.03 0.00 6 6 -0.01 0.00 0.00 0.00 0.08 0.00 0.00 -0.13 0.00 7 1 -0.28 0.35 0.00 0.12 -0.07 0.00 -0.29 0.21 0.00 8 6 -0.04 0.05 0.00 0.06 -0.09 0.00 0.02 -0.03 0.00 9 8 0.02 -0.01 0.00 -0.07 -0.01 0.00 -0.06 -0.03 0.00 10 1 -0.10 -0.13 0.00 0.37 0.82 0.00 0.25 0.63 0.00 11 1 -0.17 -0.36 0.00 0.06 -0.01 0.00 -0.23 -0.29 0.00 12 1 0.27 -0.36 0.00 0.19 -0.21 0.00 -0.28 0.17 0.00 13 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.21 0.54 0.00 0.12 0.14 0.00 -0.19 -0.16 0.00 28 29 30 A' A' A' Frequencies -- 1537.4287 1647.9033 1668.2341 Red. masses -- 2.4963 7.3065 5.9398 Frc consts -- 3.4765 11.6903 9.7395 IR Inten -- 13.0650 20.3544 122.6915 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.16 0.00 0.20 0.07 0.00 -0.04 -0.29 0.00 2 6 0.02 -0.14 0.00 -0.36 -0.01 0.00 0.01 0.12 0.00 3 6 -0.13 0.11 0.00 0.26 -0.11 0.00 0.06 -0.25 0.00 4 6 0.08 0.07 0.00 -0.22 -0.12 0.00 0.09 0.34 0.00 5 6 0.05 -0.15 0.00 0.41 0.02 0.00 -0.02 -0.24 0.00 6 6 -0.12 0.03 0.00 -0.26 0.13 0.00 -0.11 0.30 0.00 7 1 0.17 -0.37 0.00 0.06 -0.31 0.00 0.33 -0.25 0.00 8 6 -0.02 0.04 0.00 0.01 0.06 0.00 0.01 0.05 0.00 9 8 0.01 0.00 0.00 -0.04 -0.05 0.00 0.00 0.00 0.00 10 1 -0.02 0.03 0.00 0.06 0.19 0.00 -0.04 -0.06 0.00 11 1 -0.12 -0.43 0.00 -0.06 0.32 0.00 -0.23 -0.41 0.00 12 1 0.25 -0.40 0.00 -0.06 0.35 0.00 -0.23 0.11 0.00 13 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.17 -0.49 0.00 0.10 -0.22 0.00 0.20 0.23 0.00 31 32 33 A' A' A' Frequencies -- 1836.9948 2984.2437 3167.7337 Red. masses -- 10.6503 1.0852 1.0908 Frc consts -- 21.1752 5.6944 6.4493 IR Inten -- 316.1130 87.9759 1.9422 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.03 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 6 0.02 -0.04 0.00 0.00 0.00 0.00 -0.08 0.03 0.00 5 6 -0.09 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.06 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 8 6 0.52 0.51 0.00 -0.08 0.03 0.00 0.00 0.00 0.00 9 8 -0.37 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.16 -0.42 0.00 0.94 -0.32 0.00 0.01 -0.01 0.00 11 1 0.03 0.01 0.00 -0.01 0.01 0.00 0.91 -0.39 0.00 12 1 0.02 -0.02 0.00 0.00 0.00 0.00 -0.09 -0.07 0.00 13 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.04 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 34 35 36 A' A' A' Frequencies -- 3194.4967 3214.2458 3226.6386 Red. masses -- 1.0912 1.0944 1.0942 Frc consts -- 6.5608 6.6619 6.7117 IR Inten -- 0.2138 1.5113 0.0449 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.01 0.00 -0.07 -0.05 0.00 0.00 0.00 0.00 7 1 0.25 0.19 0.00 0.75 0.58 0.00 -0.04 -0.03 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 -0.01 0.00 0.01 -0.01 0.00 0.10 -0.05 0.00 12 1 0.00 0.00 0.00 0.04 0.03 0.00 0.78 0.60 0.00 13 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.86 0.38 0.00 0.29 -0.13 0.00 -0.02 0.01 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 35 and mass 78.91834 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 183.95238 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 355.715883882.248534237.96441 X -0.05397 0.99854 0.00000 Y 0.99854 0.05397 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24349 0.02231 0.02044 Rotational constants (GHZ): 5.07355 0.46487 0.42585 Zero-point vibrational energy 263765.8 (Joules/Mol) 63.04153 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 113.62 238.53 241.76 386.39 437.66 (Kelvin) 442.77 607.11 708.89 743.02 924.03 1005.62 1041.06 1215.19 1225.78 1236.48 1416.50 1451.73 1490.63 1503.97 1591.66 1629.43 1719.74 1786.80 1897.03 1912.26 2042.77 2096.28 2212.01 2370.96 2400.21 2643.02 4293.66 4557.66 4596.16 4624.58 4642.41 Zero-point correction= 0.100463 (Hartree/Particle) Thermal correction to Energy= 0.108125 Thermal correction to Enthalpy= 0.109069 Thermal correction to Gibbs Free Energy= 0.066679 Sum of electronic and zero-point Energies= -2918.995411 Sum of electronic and thermal Energies= -2918.987750 Sum of electronic and thermal Enthalpies= -2918.986805 Sum of electronic and thermal Free Energies= -2919.029195 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.849 27.896 89.216 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.535 Rotational 0.889 2.981 30.149 Vibrational 66.072 21.934 17.532 Vibration 1 0.600 1.963 3.916 Vibration 2 0.624 1.885 2.483 Vibration 3 0.625 1.882 2.457 Vibration 4 0.673 1.731 1.605 Vibration 5 0.695 1.666 1.394 Vibration 6 0.698 1.659 1.374 Vibration 7 0.784 1.422 0.885 Vibration 8 0.848 1.266 0.677 Vibration 9 0.871 1.214 0.618 Q Log10(Q) Ln(Q) Total Bot 0.213690D-30 -30.670216 -70.620782 Total V=0 0.346332D+16 15.539493 35.781005 Vib (Bot) 0.251624D-44 -44.599247 -102.693562 Vib (Bot) 1 0.260830D+01 0.416358 0.958699 Vib (Bot) 2 0.121725D+01 0.085380 0.196595 Vib (Bot) 3 0.120011D+01 0.079222 0.182415 Vib (Bot) 4 0.720163D+00 -0.142569 -0.328278 Vib (Bot) 5 0.623704D+00 -0.205021 -0.472079 Vib (Bot) 6 0.615257D+00 -0.210944 -0.485716 Vib (Bot) 7 0.415496D+00 -0.381433 -0.878281 Vib (Bot) 8 0.335728D+00 -0.474012 -1.091453 Vib (Bot) 9 0.313583D+00 -0.503647 -1.159690 Vib (V=0) 0.407813D+02 1.610461 3.708225 Vib (V=0) 1 0.315579D+01 0.499109 1.149240 Vib (V=0) 2 0.181594D+01 0.259102 0.596604 Vib (V=0) 3 0.180010D+01 0.255298 0.587844 Vib (V=0) 4 0.137672D+01 0.138845 0.319702 Vib (V=0) 5 0.129938D+01 0.113736 0.261887 Vib (V=0) 6 0.129281D+01 0.111533 0.256815 Vib (V=0) 7 0.115011D+01 0.060738 0.139854 Vib (V=0) 8 0.110226D+01 0.042283 0.097360 Vib (V=0) 9 0.109020D+01 0.037506 0.086360 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.980648D+08 7.991513 18.401139 Rotational 0.866001D+06 5.937518 13.671641 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000209552 0.000000000 0.000274388 2 6 0.000446710 0.000000000 -0.000151188 3 6 -0.000462590 0.000000000 0.000089544 4 6 0.000126670 0.000000000 -0.000195229 5 6 -0.000207404 0.000000000 0.000016157 6 6 0.000179249 0.000000000 0.000029897 7 1 -0.000073535 0.000000000 0.000056188 8 6 0.000045888 0.000000000 0.000186654 9 8 -0.000037299 0.000000000 -0.000131736 10 1 -0.000072943 0.000000000 -0.000095244 11 1 -0.000050590 0.000000000 0.000009718 12 1 0.000095053 0.000000000 -0.000018248 13 35 0.000181312 0.000000000 -0.000048494 14 1 0.000039031 0.000000000 -0.000022408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462590 RMS 0.000139898 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000349483 RMS 0.000081672 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 --- 0.00608 0.01612 0.01706 0.01824 0.02080 Eigenvalues --- 0.02353 0.02649 0.02825 0.02912 0.03207 Eigenvalues --- 0.07715 0.11009 0.11336 0.11714 0.12474 Eigenvalues --- 0.13951 0.15772 0.17538 0.18559 0.19252 Eigenvalues --- 0.19421 0.23039 0.24757 0.28145 0.31703 Eigenvalues --- 0.32241 0.35482 0.36011 0.36500 0.36699 Eigenvalues --- 0.42762 0.43186 0.48005 0.48302 0.52908 Eigenvalues --- 0.90163 Angle between quadratic step and forces= 29.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034478 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 3.41D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62870 -0.00025 0.00000 -0.00057 -0.00057 2.62813 R2 2.61295 -0.00005 0.00000 0.00003 0.00003 2.61297 R3 2.04387 -0.00002 0.00000 -0.00009 -0.00009 2.04379 R4 2.61910 -0.00035 0.00000 -0.00080 -0.00080 2.61830 R5 3.57945 -0.00018 0.00000 -0.00040 -0.00040 3.57905 R6 2.62123 0.00003 0.00000 0.00027 0.00027 2.62150 R7 2.04331 -0.00002 0.00000 -0.00011 -0.00011 2.04321 R8 2.62660 -0.00010 0.00000 -0.00025 -0.00025 2.62635 R9 2.04990 -0.00004 0.00000 -0.00012 -0.00012 2.04977 R10 2.63355 -0.00017 0.00000 -0.00034 -0.00034 2.63320 R11 2.79970 -0.00004 0.00000 -0.00006 -0.00006 2.79963 R12 2.04699 -0.00005 0.00000 -0.00016 -0.00016 2.04683 R13 2.27133 0.00011 0.00000 0.00015 0.00015 2.27149 R14 2.09273 -0.00009 0.00000 -0.00032 -0.00032 2.09240 A1 2.07707 -0.00008 0.00000 -0.00041 -0.00041 2.07666 A2 2.09474 0.00011 0.00000 0.00078 0.00078 2.09551 A3 2.11138 -0.00003 0.00000 -0.00036 -0.00036 2.11102 A4 2.12392 0.00021 0.00000 0.00090 0.00090 2.12482 A5 2.07892 -0.00009 0.00000 -0.00042 -0.00042 2.07850 A6 2.08035 -0.00012 0.00000 -0.00048 -0.00048 2.07987 A7 2.07167 -0.00012 0.00000 -0.00056 -0.00056 2.07111 A8 2.09770 0.00013 0.00000 0.00091 0.00091 2.09861 A9 2.11382 -0.00001 0.00000 -0.00034 -0.00034 2.11347 A10 2.10236 -0.00002 0.00000 -0.00002 -0.00002 2.10233 A11 2.09026 -0.00005 0.00000 -0.00045 -0.00045 2.08981 A12 2.09057 0.00007 0.00000 0.00047 0.00047 2.09104 A13 2.09437 0.00003 0.00000 0.00020 0.00020 2.09457 A14 2.08872 -0.00001 0.00000 -0.00007 -0.00007 2.08865 A15 2.10009 -0.00002 0.00000 -0.00012 -0.00012 2.09997 A16 2.09698 -0.00003 0.00000 -0.00009 -0.00009 2.09689 A17 2.11293 -0.00003 0.00000 -0.00033 -0.00033 2.11260 A18 2.07327 0.00006 0.00000 0.00043 0.00043 2.07370 A19 2.16578 -0.00004 0.00000 -0.00021 -0.00021 2.16557 A20 2.00878 0.00003 0.00000 0.00026 0.00026 2.00904 A21 2.10863 0.00001 0.00000 -0.00005 -0.00005 2.10858 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.001327 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-6.847940D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.391 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.3827 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0816 -DE/DX = 0.0 ! ! R4 R(2,3) 1.386 -DE/DX = -0.0003 ! ! R5 R(2,13) 1.8942 -DE/DX = -0.0002 ! ! R6 R(3,4) 1.3871 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0813 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3899 -DE/DX = -0.0001 ! ! R9 R(4,11) 1.0848 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = -0.0002 ! ! R11 R(5,8) 1.4815 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0832 -DE/DX = -0.0001 ! ! R13 R(8,9) 1.2019 -DE/DX = 0.0001 ! ! R14 R(8,10) 1.1074 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 119.0073 -DE/DX = -0.0001 ! ! A2 A(2,1,14) 120.0196 -DE/DX = 0.0001 ! ! A3 A(6,1,14) 120.973 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6918 -DE/DX = 0.0002 ! ! A5 A(1,2,13) 119.1131 -DE/DX = -0.0001 ! ! A6 A(3,2,13) 119.1951 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 118.6978 -DE/DX = -0.0001 ! ! A8 A(2,3,12) 120.1895 -DE/DX = 0.0001 ! ! A9 A(4,3,12) 121.1127 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4561 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.7632 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.7807 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 119.9988 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.6749 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.3262 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1482 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.0622 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.7897 -DE/DX = 0.0001 ! ! A19 A(5,8,9) 124.0901 -DE/DX = 0.0 ! ! A20 A(5,8,10) 115.0944 -DE/DX = 0.0 ! ! A21 A(9,8,10) 120.8156 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 180.0 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 180.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,10) 0.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 0.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-13\Freq\RM062X\6-311+G(2d,p)\C7H5Br1O1\ZDANOVSKAIA\ 14-May-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/ 6-311+G(2d,p) Freq\\21. 4-bromobenzaldehyde\\0,1\C,-0.0009988061,0.,0. 0000319786\C,-0.0005755761,0.,1.3910779884\C,1.1789471747,0.,2.1188362 686\C,2.3846860653,0.,1.4331054818\C,2.4047778631,0.,0.0433127669\C,1. 2080584502,0.,-0.6708422894\H,1.2465693008,0.,-1.7533786999\C,3.702475 9377,0.,-0.6714803743\O,3.8123169411,0.,-1.8683890236\H,4.5977305857,0 .,-0.0196314191\H,3.3182960679,0.,1.9854384405\H,1.1509285048,0.,3.199 7466099\Br,-1.6551504458,0.,2.3131595242\H,-0.9376449935,0.,-0.5407892 519\\Version=EM64L-G09RevD.01\State=1-A'\HF=-2919.0958741\RMSD=8.488e- 09\RMSF=1.399e-04\ZeroPoint=0.1004631\Thermal=0.1081245\Dipole=-0.0329 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FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 1 hours 2 minutes 59.9 seconds. File lengths (MBytes): RWF= 141 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Sun May 14 14:55:19 2017.