Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124479/Gau-6666.inp" -scrdir="/scratch/webmo-13362/124479/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6667. 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 19-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N B3LYP/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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-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=-5/1,2,3; 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; ---------------------- 1. trans-cinnamic acid ---------------------- 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 C 8 B8 5 A7 6 D6 0 C 9 B9 8 A8 5 D7 0 O 10 B10 9 A9 8 D8 0 H 11 B11 10 A10 9 D9 0 O 10 B12 9 A11 8 D10 0 H 9 B13 8 A12 5 D11 0 H 8 B14 5 A13 6 D12 0 H 4 B15 5 A14 6 D13 0 H 3 B16 4 A15 5 D14 0 H 2 B17 1 A16 6 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.39501 B2 1.39834 B3 1.39107 B4 1.40525 B5 1.39363 B6 1.08687 B7 1.46123 B8 1.34449 B9 1.47456 B10 1.3622 B11 0.97227 B12 1.21359 B13 1.08382 B14 1.08943 B15 1.08561 B16 1.0856 B17 1.08542 B18 1.08545 A1 119.64332 A2 120.41132 A3 120.49541 A4 119.96289 A5 120.04718 A6 118.40882 A7 126.86188 A8 119.66195 A9 110.91972 A10 105.76415 A11 126.52155 A12 123.19354 A13 116.62859 A14 120.13679 A15 119.66494 A16 120.2323 A17 120.1466 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 180. D10 0. D11 0. D12 0. D13 180. D14 180. D15 180. D16 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.395 estimate D2E/DX2 ! ! R2 R(1,6) 1.3936 estimate D2E/DX2 ! ! R3 R(1,19) 1.0854 estimate D2E/DX2 ! ! R4 R(2,3) 1.3983 estimate D2E/DX2 ! ! R5 R(2,18) 1.0854 estimate D2E/DX2 ! ! R6 R(3,4) 1.3911 estimate D2E/DX2 ! ! R7 R(3,17) 1.0856 estimate D2E/DX2 ! ! R8 R(4,5) 1.4053 estimate D2E/DX2 ! ! R9 R(4,16) 1.0856 estimate D2E/DX2 ! ! R10 R(5,6) 1.4042 estimate D2E/DX2 ! ! R11 R(5,8) 1.4612 estimate D2E/DX2 ! ! R12 R(6,7) 1.0869 estimate D2E/DX2 ! ! R13 R(8,9) 1.3445 estimate D2E/DX2 ! ! R14 R(8,15) 1.0894 estimate D2E/DX2 ! ! R15 R(9,10) 1.4746 estimate D2E/DX2 ! ! R16 R(9,14) 1.0838 estimate D2E/DX2 ! ! R17 R(10,11) 1.3622 estimate D2E/DX2 ! ! R18 R(10,13) 1.2136 estimate D2E/DX2 ! ! R19 R(11,12) 0.9723 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9629 estimate D2E/DX2 ! ! A2 A(2,1,19) 120.1466 estimate D2E/DX2 ! ! A3 A(6,1,19) 119.8905 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.6433 estimate D2E/DX2 ! ! A5 A(1,2,18) 120.2323 estimate D2E/DX2 ! ! A6 A(3,2,18) 120.1244 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.4113 estimate D2E/DX2 ! ! A8 A(2,3,17) 119.9237 estimate D2E/DX2 ! ! A9 A(4,3,17) 119.6649 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.4954 estimate D2E/DX2 ! ! A11 A(3,4,16) 119.3678 estimate D2E/DX2 ! ! A12 A(5,4,16) 120.1368 estimate D2E/DX2 ! ! A13 A(4,5,6) 118.5587 estimate D2E/DX2 ! ! A14 A(4,5,8) 123.0325 estimate D2E/DX2 ! ! A15 A(6,5,8) 118.4088 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.9284 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0472 estimate D2E/DX2 ! ! A18 A(5,6,7) 119.0244 estimate D2E/DX2 ! ! A19 A(5,8,9) 126.8619 estimate D2E/DX2 ! ! A20 A(5,8,15) 116.6286 estimate D2E/DX2 ! ! A21 A(9,8,15) 116.5095 estimate D2E/DX2 ! ! A22 A(8,9,10) 119.6619 estimate D2E/DX2 ! ! A23 A(8,9,14) 123.1935 estimate D2E/DX2 ! ! A24 A(10,9,14) 117.1445 estimate D2E/DX2 ! ! A25 A(9,10,11) 110.9197 estimate D2E/DX2 ! ! A26 A(9,10,13) 126.5215 estimate D2E/DX2 ! ! A27 A(11,10,13) 122.5587 estimate D2E/DX2 ! ! A28 A(10,11,12) 105.7641 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,18) 180.0 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(19,1,2,18) 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(19,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(19,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,17) 180.0 estimate D2E/DX2 ! ! D11 D(18,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(18,2,3,17) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,16) 180.0 estimate D2E/DX2 ! ! D15 D(17,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(17,3,4,16) 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(16,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(16,4,5,8) 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) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,8,15) 180.0 estimate D2E/DX2 ! ! D27 D(6,5,8,9) 180.0 estimate D2E/DX2 ! ! D28 D(6,5,8,15) 0.0 estimate D2E/DX2 ! ! D29 D(5,8,9,10) 180.0 estimate D2E/DX2 ! ! D30 D(5,8,9,14) 0.0 estimate D2E/DX2 ! ! D31 D(15,8,9,10) 0.0 estimate D2E/DX2 ! ! D32 D(15,8,9,14) 180.0 estimate D2E/DX2 ! ! D33 D(8,9,10,11) 180.0 estimate D2E/DX2 ! ! D34 D(8,9,10,13) 0.0 estimate D2E/DX2 ! ! D35 D(14,9,10,11) 0.0 estimate D2E/DX2 ! ! D36 D(14,9,10,13) 180.0 estimate D2E/DX2 ! ! D37 D(9,10,11,12) 180.0 estimate D2E/DX2 ! ! D38 D(13,10,11,12) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 95 maximum allowed number of steps= 114. 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 1.395009 3 6 0 1.215328 0.000000 2.086627 4 6 0 2.420696 0.000000 1.392239 5 6 0 2.434187 0.000000 -0.012947 6 6 0 1.207366 0.000000 -0.696031 7 1 0 1.208965 0.000000 -1.782899 8 6 0 3.666819 0.000000 -0.797691 9 6 0 4.924883 0.000000 -0.323421 10 6 0 6.059701 0.000000 -1.264976 11 8 0 7.246496 0.000000 -0.596310 12 1 0 7.935936 0.000000 -1.281861 13 8 0 5.992784 0.000000 -2.476722 14 1 0 5.160165 0.000000 0.734557 15 1 0 3.555706 0.000000 -1.881440 16 1 0 3.354288 0.000000 1.946275 17 1 0 1.220641 0.000000 3.172213 18 1 0 -0.937790 0.000000 1.941524 19 1 0 -0.938635 0.000000 -0.545128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395009 0.000000 3 C 2.414753 1.398341 0.000000 4 C 2.792508 2.420698 1.391075 0.000000 5 C 2.434221 2.812047 2.427721 1.405251 0.000000 6 C 1.393626 2.414577 2.782670 2.415169 1.404169 7 H 2.154142 3.400103 3.869532 3.398499 2.152649 8 C 3.752582 4.272411 3.785380 2.519645 1.461234 9 C 4.935491 5.216078 4.423701 3.035529 2.509972 10 C 6.190326 6.617817 5.890772 4.505901 3.835613 11 O 7.270989 7.515122 6.600995 5.219451 4.847539 12 H 8.038797 8.375244 7.517532 6.129329 5.646183 13 O 6.484413 7.134687 6.606682 5.265802 4.328256 14 H 5.212185 5.202259 4.170112 2.817309 2.826609 15 H 4.022793 4.835097 4.606835 3.464855 2.179237 16 H 3.878045 3.399286 2.143560 1.085610 2.164518 17 H 3.398956 2.156019 1.085599 2.146728 3.408510 18 H 2.156145 1.085416 2.158001 3.403108 3.897458 19 H 1.085449 2.155265 3.400836 3.877950 3.414548 6 7 8 9 10 6 C 0.000000 7 H 1.086869 0.000000 8 C 2.461553 2.647958 0.000000 9 C 3.736143 3.992257 1.344491 0.000000 10 C 4.885576 4.878307 2.438081 1.474564 0.000000 11 O 6.039953 6.153029 3.585337 2.337596 1.362203 12 H 6.754024 6.745604 4.296484 3.159913 1.876311 13 O 5.105985 4.833872 2.868668 2.403564 1.213592 14 H 4.203712 4.685036 2.139594 1.083824 2.192556 15 H 2.630569 2.348809 1.089431 2.074143 2.578763 16 H 3.404564 4.302226 2.761706 2.760124 4.198975 17 H 3.868267 4.955126 4.663038 5.093217 6.565451 18 H 3.399763 4.298823 5.357772 6.284974 7.697176 19 H 2.151300 2.478762 4.612374 5.867707 7.035260 11 12 13 14 15 11 O 0.000000 12 H 0.972270 0.000000 13 O 2.260031 2.281124 0.000000 14 H 2.474669 3.430867 3.317464 0.000000 15 H 3.908131 4.421075 2.508727 3.068832 0.000000 16 H 4.649088 5.604673 5.150200 2.174730 3.833011 17 H 7.107228 8.058162 7.394851 4.632711 5.567041 18 H 8.568730 9.441039 8.219109 6.216254 5.899708 19 H 8.185291 8.905099 7.195528 6.231609 4.688799 16 17 18 19 16 H 0.000000 17 H 2.460767 0.000000 18 H 4.292080 2.484637 0.000000 19 H 4.963494 4.298964 2.486652 0.000000 Stoichiometry C9H8O2 Framework group CS[SG(C9H8O2)] Deg. of freedom 35 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 -2.823712 -1.730216 0.000000 2 6 0 -2.149061 -2.951238 0.000000 3 6 0 -0.750831 -2.968842 0.000000 4 6 0 -0.031615 -1.778120 0.000000 5 6 0 -0.699381 -0.541666 0.000000 6 6 0 -2.103543 -0.537090 0.000000 7 1 0 -2.627773 0.414996 0.000000 8 6 0 0.000000 0.741327 0.000000 9 6 0 1.330522 0.934631 0.000000 10 6 0 1.868451 2.307574 0.000000 11 8 0 3.230607 2.296260 0.000000 12 1 0 3.502514 3.229735 0.000000 13 8 0 1.223858 3.335827 0.000000 14 1 0 2.048117 0.122392 0.000000 15 1 0 -0.621376 1.636174 0.000000 16 1 0 1.053480 -1.811554 0.000000 17 1 0 -0.221171 -3.916463 0.000000 18 1 0 -2.705584 -3.883123 0.000000 19 1 0 -3.908913 -1.707017 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6731621 0.4742681 0.4200345 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 271 symmetry adapted cartesian basis functions of A' symmetry. There are 96 symmetry adapted cartesian basis functions of A" symmetry. There are 249 symmetry adapted basis functions of A' symmetry. There are 96 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 528.3498670076 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 345 RedAO= T EigKep= 1.25D-06 NBF= 249 96 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 249 96 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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") 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') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (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(RB3LYP) = -498.384017876 A.U. after 15 cycles NFock= 15 Conv=0.39D-08 -V/T= 2.0042 ********************************************************************** 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") 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') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (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 -- -19.17486 -19.11375 -10.30863 -10.20535 -10.20296 Alpha occ. eigenvalues -- -10.19392 -10.19371 -10.19364 -10.19226 -10.19152 Alpha occ. eigenvalues -- -10.19127 -1.11053 -1.02114 -0.88094 -0.82010 Alpha occ. eigenvalues -- -0.76725 -0.76107 -0.68035 -0.63056 -0.61704 Alpha occ. eigenvalues -- -0.56599 -0.53721 -0.51281 -0.49320 -0.47420 Alpha occ. eigenvalues -- -0.46984 -0.45398 -0.44164 -0.44000 -0.41604 Alpha occ. eigenvalues -- -0.39603 -0.39525 -0.36906 -0.36042 -0.33491 Alpha occ. eigenvalues -- -0.31889 -0.28926 -0.27457 -0.25031 Alpha virt. eigenvalues -- -0.08401 -0.03162 -0.00365 -0.00213 0.00435 Alpha virt. eigenvalues -- 0.01300 0.02381 0.03479 0.04402 0.04758 Alpha virt. eigenvalues -- 0.05516 0.05748 0.06492 0.06852 0.07421 Alpha virt. eigenvalues -- 0.08619 0.08658 0.09314 0.10180 0.11494 Alpha virt. eigenvalues -- 0.11835 0.12848 0.13647 0.13829 0.14288 Alpha virt. eigenvalues -- 0.14933 0.15020 0.15901 0.15984 0.16568 Alpha virt. eigenvalues -- 0.16578 0.17618 0.17892 0.18573 0.19135 Alpha virt. eigenvalues -- 0.19456 0.19570 0.19628 0.21198 0.22017 Alpha virt. eigenvalues -- 0.22316 0.22774 0.22991 0.24178 0.24628 Alpha virt. eigenvalues -- 0.25429 0.25737 0.26972 0.27440 0.28032 Alpha virt. eigenvalues -- 0.28842 0.29267 0.29744 0.30218 0.31023 Alpha virt. eigenvalues -- 0.31592 0.32789 0.33636 0.34227 0.35655 Alpha virt. eigenvalues -- 0.36849 0.37520 0.41069 0.42713 0.44486 Alpha virt. eigenvalues -- 0.44921 0.45273 0.48426 0.49575 0.49858 Alpha virt. eigenvalues -- 0.50484 0.51013 0.51543 0.52166 0.52696 Alpha virt. eigenvalues -- 0.52840 0.53787 0.54064 0.54442 0.56015 Alpha virt. eigenvalues -- 0.57075 0.58885 0.59157 0.60043 0.60100 Alpha virt. eigenvalues -- 0.61718 0.62577 0.62963 0.63138 0.64705 Alpha virt. eigenvalues -- 0.66622 0.66969 0.67738 0.69173 0.70061 Alpha virt. eigenvalues -- 0.70503 0.71123 0.73409 0.74571 0.75241 Alpha virt. eigenvalues -- 0.76339 0.76948 0.78277 0.78765 0.79337 Alpha virt. eigenvalues -- 0.80449 0.81772 0.81801 0.82229 0.83285 Alpha virt. eigenvalues -- 0.83991 0.83997 0.85507 0.88074 0.89796 Alpha virt. eigenvalues -- 0.91076 0.94045 0.94564 0.99904 1.00014 Alpha virt. eigenvalues -- 1.01585 1.03110 1.04667 1.07028 1.08829 Alpha virt. eigenvalues -- 1.08942 1.11495 1.11605 1.12118 1.14950 Alpha virt. eigenvalues -- 1.16185 1.16939 1.17125 1.20484 1.20961 Alpha virt. eigenvalues -- 1.22113 1.23127 1.24080 1.28304 1.30430 Alpha virt. eigenvalues -- 1.30523 1.31527 1.32616 1.32999 1.33207 Alpha virt. eigenvalues -- 1.34907 1.35563 1.37115 1.38783 1.44963 Alpha virt. eigenvalues -- 1.46945 1.48332 1.50562 1.51777 1.53170 Alpha virt. eigenvalues -- 1.55061 1.56202 1.56988 1.58639 1.60183 Alpha virt. eigenvalues -- 1.60403 1.64356 1.65895 1.70281 1.71427 Alpha virt. eigenvalues -- 1.74717 1.75642 1.76532 1.79760 1.82868 Alpha virt. eigenvalues -- 1.86424 1.87619 1.91611 1.92681 1.94598 Alpha virt. eigenvalues -- 1.97648 1.99850 2.08362 2.09830 2.14189 Alpha virt. eigenvalues -- 2.17315 2.20931 2.21413 2.25490 2.30932 Alpha virt. eigenvalues -- 2.32468 2.33483 2.39022 2.49820 2.52836 Alpha virt. eigenvalues -- 2.57103 2.60079 2.62167 2.62307 2.65049 Alpha virt. eigenvalues -- 2.65897 2.68763 2.71843 2.72959 2.73368 Alpha virt. eigenvalues -- 2.74957 2.75446 2.76269 2.79929 2.82144 Alpha virt. eigenvalues -- 2.82229 2.82481 2.84561 2.85492 2.90917 Alpha virt. eigenvalues -- 2.91898 2.95015 2.96382 2.99403 3.05719 Alpha virt. eigenvalues -- 3.08064 3.08555 3.10622 3.11427 3.11621 Alpha virt. eigenvalues -- 3.18013 3.18461 3.21616 3.22816 3.24053 Alpha virt. eigenvalues -- 3.28163 3.28698 3.28724 3.29644 3.32245 Alpha virt. eigenvalues -- 3.34046 3.34268 3.35366 3.38104 3.42425 Alpha virt. eigenvalues -- 3.43384 3.44949 3.45515 3.47459 3.51091 Alpha virt. eigenvalues -- 3.51103 3.54418 3.55092 3.55688 3.57834 Alpha virt. eigenvalues -- 3.59599 3.61180 3.61193 3.61727 3.67515 Alpha virt. eigenvalues -- 3.68541 3.69423 3.69969 3.71841 3.73964 Alpha virt. eigenvalues -- 3.74872 3.75544 3.77618 3.82428 3.83324 Alpha virt. eigenvalues -- 3.85643 3.88680 3.91070 3.93047 3.94840 Alpha virt. eigenvalues -- 3.96120 3.99999 4.05463 4.11540 4.14643 Alpha virt. eigenvalues -- 4.24205 4.39661 4.52152 4.55739 4.63912 Alpha virt. eigenvalues -- 4.76971 4.80041 4.95878 5.04933 5.08041 Alpha virt. eigenvalues -- 5.23860 5.27047 5.50666 5.82663 6.10380 Alpha virt. eigenvalues -- 6.75070 6.80236 6.87536 6.94738 7.00747 Alpha virt. eigenvalues -- 7.07654 7.15049 7.23448 7.30133 7.37596 Alpha virt. eigenvalues -- 23.65964 23.85485 23.97693 24.00597 24.02853 Alpha virt. eigenvalues -- 24.04981 24.11307 24.12647 24.21675 49.93064 Alpha virt. eigenvalues -- 50.02750 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.178142 0.307784 0.272165 0.055026 1.574891 -1.113946 2 C 0.307784 5.077034 0.249240 0.171731 -0.416967 0.266728 3 C 0.272165 0.249240 7.508840 -1.491699 -0.296139 -0.329195 4 C 0.055026 0.171731 -1.491699 7.678683 1.473486 -1.157155 5 C 1.574891 -0.416967 -0.296139 1.473486 13.326864 -3.383276 6 C -1.113946 0.266728 -0.329195 -1.157155 -3.383276 8.827277 7 H -0.043306 0.026817 -0.009198 0.007374 -0.083201 0.442640 8 C -1.373947 0.058853 0.446700 -1.459079 -7.551482 3.398149 9 C -0.029023 -0.017422 -0.090227 0.564850 -0.745089 -0.581627 10 C 0.029828 0.000535 -0.123039 0.059007 0.857164 -0.243985 11 O 0.000191 -0.000129 0.004186 0.021511 -0.022587 -0.004369 12 H 0.000078 0.000002 -0.000575 -0.003669 0.013709 -0.000233 13 O 0.004497 -0.000379 0.002769 0.006626 0.203624 -0.002838 14 H 0.004689 -0.001873 0.021398 0.024022 -0.031647 -0.013004 15 H 0.006994 -0.000964 0.006179 -0.001063 -0.165734 0.010571 16 H -0.005201 0.020496 -0.097458 0.435898 -0.023495 0.020386 17 H 0.021663 -0.069260 0.385024 -0.019042 0.031402 -0.008171 18 H -0.070661 0.432968 -0.073407 0.025389 -0.003564 0.026171 19 H 0.397123 -0.065280 0.019192 -0.008481 0.013998 -0.023838 7 8 9 10 11 12 1 C -0.043306 -1.373947 -0.029023 0.029828 0.000191 0.000078 2 C 0.026817 0.058853 -0.017422 0.000535 -0.000129 0.000002 3 C -0.009198 0.446700 -0.090227 -0.123039 0.004186 -0.000575 4 C 0.007374 -1.459079 0.564850 0.059007 0.021511 -0.003669 5 C -0.083201 -7.551482 -0.745089 0.857164 -0.022587 0.013709 6 C 0.442640 3.398149 -0.581627 -0.243985 -0.004369 -0.000233 7 H 0.572573 -0.008294 -0.002530 0.001429 -0.000001 0.000000 8 C -0.008294 12.919987 0.459627 -1.066779 -0.038047 0.007559 9 C -0.002530 0.459627 7.204053 -0.676084 0.449519 -0.194206 10 C 0.001429 -1.066779 -0.676084 6.294869 -0.208073 0.170943 11 O -0.000001 -0.038047 0.449519 -0.208073 8.043129 0.230387 12 H 0.000000 0.007559 -0.194206 0.170943 0.230387 0.454762 13 O -0.000168 -0.006562 -0.203651 0.355278 -0.080855 0.025942 14 H 0.000080 -0.020388 0.343269 -0.015298 0.012811 -0.001183 15 H 0.007122 0.500506 -0.009371 -0.033574 0.000458 -0.000101 16 H -0.000455 -0.027897 0.000899 0.000541 -0.000143 0.000000 17 H 0.000093 -0.006939 0.002287 0.000113 0.000001 0.000000 18 H -0.000386 0.000283 0.000066 0.000008 0.000000 0.000000 19 H -0.005941 0.004358 0.000115 -0.000034 0.000000 0.000000 13 14 15 16 17 18 1 C 0.004497 0.004689 0.006994 -0.005201 0.021663 -0.070661 2 C -0.000379 -0.001873 -0.000964 0.020496 -0.069260 0.432968 3 C 0.002769 0.021398 0.006179 -0.097458 0.385024 -0.073407 4 C 0.006626 0.024022 -0.001063 0.435898 -0.019042 0.025389 5 C 0.203624 -0.031647 -0.165734 -0.023495 0.031402 -0.003564 6 C -0.002838 -0.013004 0.010571 0.020386 -0.008171 0.026171 7 H -0.000168 0.000080 0.007122 -0.000455 0.000093 -0.000386 8 C -0.006562 -0.020388 0.500506 -0.027897 -0.006939 0.000283 9 C -0.203651 0.343269 -0.009371 0.000899 0.002287 0.000066 10 C 0.355278 -0.015298 -0.033574 0.000541 0.000113 0.000008 11 O -0.080855 0.012811 0.000458 -0.000143 0.000001 0.000000 12 H 0.025942 -0.001183 -0.000101 0.000000 0.000000 0.000000 13 O 8.194441 0.002417 0.008028 0.000067 0.000000 0.000000 14 H 0.002417 0.569818 0.007197 0.003204 0.000039 -0.000001 15 H 0.008028 0.007197 0.530849 -0.000228 0.000024 -0.000002 16 H 0.000067 0.003204 -0.000228 0.593093 -0.006208 -0.000401 17 H 0.000000 0.000039 0.000024 -0.006208 0.584496 -0.005429 18 H 0.000000 -0.000001 -0.000002 -0.000401 -0.005429 0.582697 19 H 0.000001 0.000000 -0.000049 0.000107 -0.000396 -0.005513 19 1 C 0.397123 2 C -0.065280 3 C 0.019192 4 C -0.008481 5 C 0.013998 6 C -0.023838 7 H -0.005941 8 C 0.004358 9 C 0.000115 10 C -0.000034 11 O 0.000000 12 H 0.000000 13 O 0.000001 14 H 0.000000 15 H -0.000049 16 H 0.000107 17 H -0.000396 18 H -0.005513 19 H 0.583601 Mulliken charges: 1 1 C -0.216988 2 C -0.039914 3 C -0.404754 4 C -0.383416 5 C 1.228041 6 C -0.130288 7 H 0.095352 8 C -0.236608 9 C -0.475456 10 C 0.597150 11 O -0.407988 12 H 0.296586 13 O -0.509237 14 H 0.094448 15 H 0.133157 16 H 0.086794 17 H 0.090303 18 H 0.091782 19 H 0.091037 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.125951 2 C 0.051868 3 C -0.314452 4 C -0.296621 5 C 1.228041 6 C -0.034936 8 C -0.103451 9 C -0.381008 10 C 0.597150 11 O -0.111403 13 O -0.509237 Electronic spatial extent (au): = 2460.9394 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4767 Y= -2.5862 Z= 0.0000 Tot= 2.6298 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.7800 YY= -64.2198 ZZ= -68.2521 XY= 3.9288 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6373 YY= -1.8025 ZZ= -5.8348 XY= 3.9288 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.3600 YYY= -27.0067 ZZZ= 0.0000 XYY= 16.9950 XXY= 22.8654 XXZ= 0.0000 XZZ= 11.1586 YZZ= 14.2686 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1257.7370 YYYY= -1770.3114 ZZZZ= -76.9941 XXXY= -428.0583 XXXZ= 0.0000 YYYX= -448.4815 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -373.7951 XXZZ= -261.0936 YYZZ= -330.3846 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -198.5351 N-N= 5.283498670076D+02 E-N=-2.219112936648D+03 KE= 4.962982713891D+02 Symmetry A' KE= 4.793291474239D+02 Symmetry A" KE= 1.696912396513D+01 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 0.001982444 0.000000000 0.001122416 2 6 0.002504160 0.000000000 -0.002170586 3 6 0.001199861 0.000000000 -0.002164766 4 6 -0.004002487 0.000000000 0.001266628 5 6 -0.000599309 0.000000000 -0.001514067 6 6 -0.001937705 0.000000000 0.002520242 7 1 -0.000309428 0.000000000 0.001952908 8 6 0.003806682 0.000000000 0.003171375 9 6 -0.002926141 0.000000000 -0.005064757 10 6 -0.003318064 0.000000000 -0.000397092 11 8 0.001164700 0.000000000 -0.005875801 12 1 -0.000430308 0.000000000 0.002292809 13 8 0.002272049 0.000000000 0.006846971 14 1 0.000260319 0.000000000 -0.001772275 15 1 -0.000190019 0.000000000 0.002200640 16 1 -0.001983469 0.000000000 -0.000936861 17 1 -0.000058411 0.000000000 -0.001474874 18 1 0.001289784 0.000000000 -0.000748934 19 1 0.001275342 0.000000000 0.000746025 ------------------------------------------------------------------- Cartesian Forces: Max 0.006846971 RMS 0.002049271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006964743 RMS 0.001687853 Search for a local minimum. Step number 1 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01102 0.01279 0.01443 0.01798 0.02016 Eigenvalues --- 0.02044 0.02050 0.02097 0.02112 0.02131 Eigenvalues --- 0.02142 0.02150 0.02164 0.02169 0.02192 Eigenvalues --- 0.02823 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23472 0.25000 Eigenvalues --- 0.25000 0.25000 0.34879 0.35177 0.35199 Eigenvalues --- 0.35325 0.35326 0.35344 0.35348 0.35536 Eigenvalues --- 0.36810 0.41496 0.41914 0.45277 0.45565 Eigenvalues --- 0.46384 0.46948 0.52505 0.52916 0.56210 Eigenvalues --- 0.98280 RFO step: Lambda=-6.10846771D-04 EMin= 1.10241202D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01266764 RMS(Int)= 0.00004419 Iteration 2 RMS(Cart)= 0.00009015 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 3.15D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63618 -0.00451 0.00000 -0.00990 -0.00990 2.62629 R2 2.63357 -0.00444 0.00000 -0.00949 -0.00949 2.62408 R3 2.05120 -0.00148 0.00000 -0.00417 -0.00417 2.04703 R4 2.64248 -0.00379 0.00000 -0.00844 -0.00844 2.63404 R5 2.05114 -0.00149 0.00000 -0.00421 -0.00421 2.04693 R6 2.62875 -0.00500 0.00000 -0.01060 -0.01060 2.61815 R7 2.05148 -0.00148 0.00000 -0.00417 -0.00417 2.04731 R8 2.65554 -0.00171 0.00000 -0.00362 -0.00362 2.65192 R9 2.05151 -0.00219 0.00000 -0.00618 -0.00618 2.04533 R10 2.65350 -0.00207 0.00000 -0.00439 -0.00439 2.64911 R11 2.76133 -0.00022 0.00000 -0.00059 -0.00059 2.76074 R12 2.05389 -0.00195 0.00000 -0.00554 -0.00554 2.04835 R13 2.54072 -0.00418 0.00000 -0.00742 -0.00742 2.53330 R14 2.05873 -0.00217 0.00000 -0.00621 -0.00621 2.05251 R15 2.78652 -0.00208 0.00000 -0.00589 -0.00589 2.78064 R16 2.04813 -0.00167 0.00000 -0.00470 -0.00470 2.04343 R17 2.57419 -0.00111 0.00000 -0.00212 -0.00212 2.57207 R18 2.29336 -0.00696 0.00000 -0.00708 -0.00708 2.28627 R19 1.83732 -0.00192 0.00000 -0.00363 -0.00363 1.83369 A1 2.09375 -0.00006 0.00000 -0.00083 -0.00083 2.09292 A2 2.09695 0.00003 0.00000 0.00041 0.00041 2.09736 A3 2.09248 0.00003 0.00000 0.00042 0.00042 2.09291 A4 2.08817 0.00053 0.00000 0.00143 0.00143 2.08960 A5 2.09845 -0.00027 0.00000 -0.00073 -0.00073 2.09772 A6 2.09657 -0.00026 0.00000 -0.00071 -0.00071 2.09586 A7 2.10157 -0.00008 0.00000 -0.00094 -0.00094 2.10064 A8 2.09306 -0.00001 0.00000 0.00012 0.00012 2.09319 A9 2.08855 0.00010 0.00000 0.00081 0.00081 2.08936 A10 2.10304 0.00064 0.00000 0.00315 0.00315 2.10619 A11 2.08336 -0.00053 0.00000 -0.00290 -0.00290 2.08046 A12 2.09678 -0.00010 0.00000 -0.00025 -0.00025 2.09653 A13 2.06924 -0.00163 0.00000 -0.00587 -0.00587 2.06337 A14 2.14732 0.00139 0.00000 0.00523 0.00523 2.15256 A15 2.06662 0.00024 0.00000 0.00064 0.00064 2.06726 A16 2.11060 0.00061 0.00000 0.00305 0.00305 2.11365 A17 2.09522 -0.00062 0.00000 -0.00348 -0.00348 2.09174 A18 2.07737 0.00001 0.00000 0.00042 0.00042 2.07779 A19 2.21416 0.00333 0.00000 0.01510 0.01510 2.22926 A20 2.03555 -0.00209 0.00000 -0.01019 -0.01019 2.02536 A21 2.03347 -0.00124 0.00000 -0.00491 -0.00491 2.02856 A22 2.08849 0.00187 0.00000 0.00850 0.00850 2.09699 A23 2.15013 -0.00028 0.00000 -0.00018 -0.00018 2.14995 A24 2.04456 -0.00159 0.00000 -0.00832 -0.00832 2.03624 A25 1.93591 0.00289 0.00000 0.01154 0.01154 1.94746 A26 2.20822 0.00072 0.00000 0.00289 0.00289 2.21111 A27 2.13905 -0.00362 0.00000 -0.01443 -0.01443 2.12462 A28 1.84593 0.00244 0.00000 0.01517 0.01517 1.86111 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006965 0.000450 NO RMS Force 0.001688 0.000300 NO Maximum Displacement 0.041706 0.001800 NO RMS Displacement 0.012641 0.001200 NO Predicted change in Energy=-3.060135D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004997 0.000000 -0.001104 2 6 0 -0.001690 0.000000 1.388650 3 6 0 1.205429 0.000000 2.085608 4 6 0 2.409588 0.000000 1.400399 5 6 0 2.434928 0.000000 -0.002709 6 6 0 1.211903 0.000000 -0.687830 7 1 0 1.215843 0.000000 -1.771761 8 6 0 3.669821 0.000000 -0.783306 9 6 0 4.929737 0.000000 -0.325349 10 6 0 6.058980 0.000000 -1.268733 11 8 0 7.254633 0.000000 -0.618380 12 1 0 7.942886 0.000000 -1.302399 13 8 0 5.991686 0.000000 -2.476704 14 1 0 5.176804 0.000000 0.727387 15 1 0 3.551523 0.000000 -1.862988 16 1 0 3.335804 0.000000 1.960389 17 1 0 1.204102 0.000000 3.168998 18 1 0 -0.940559 0.000000 1.928852 19 1 0 -0.928879 0.000000 -0.550004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389770 0.000000 3 C 2.407365 1.393874 0.000000 4 C 2.783212 2.411306 1.385464 0.000000 5 C 2.429932 2.805885 2.423373 1.403338 0.000000 6 C 1.388602 2.405115 2.773445 2.407311 1.401848 7 H 2.145082 3.386825 3.857383 3.389340 2.148420 8 C 3.747370 4.265840 3.782050 2.521261 1.460922 9 C 4.935403 5.220801 4.436573 3.054400 2.515585 10 C 6.185273 6.617659 5.899878 4.521320 3.838824 11 O 7.275868 7.528771 6.626041 5.248803 4.858869 12 H 8.043846 8.387970 7.541348 6.158126 5.659222 13 O 6.478351 7.131726 6.612333 5.278575 4.332571 14 H 5.222862 5.220543 4.197212 2.847882 2.837415 15 H 4.005553 4.816479 4.592991 3.457414 2.169659 16 H 3.865454 3.386111 2.134052 1.082342 2.159938 17 H 3.389307 2.150250 1.083391 2.140359 3.402155 18 H 2.149141 1.083186 2.151705 3.391570 3.889067 19 H 1.083243 2.148967 3.391418 3.866449 3.408039 6 7 8 9 10 6 C 0.000000 7 H 1.083938 0.000000 8 C 2.459772 2.645572 0.000000 9 C 3.735462 3.985613 1.340564 0.000000 10 C 4.881762 4.869190 2.437975 1.471450 0.000000 11 O 6.043129 6.147948 3.588604 2.343290 1.361082 12 H 6.758981 6.743397 4.304479 3.167601 1.884207 13 O 5.103566 4.827589 2.873787 2.399180 1.209844 14 H 4.209902 4.683476 2.133820 1.081339 2.182368 15 H 2.618170 2.337460 1.086143 2.064899 2.576913 16 H 3.394704 4.292223 2.763952 2.786615 4.224088 17 H 3.856836 4.940773 4.658377 5.107917 6.577484 18 H 3.388232 4.283060 5.348963 6.288226 7.695330 19 H 2.145214 2.468304 4.604614 5.862921 7.024724 11 12 13 14 15 11 O 0.000000 12 H 0.970348 0.000000 13 O 2.246866 2.277318 0.000000 14 H 2.475572 3.430924 3.306089 0.000000 15 H 3.906671 4.427001 2.516156 3.058035 0.000000 16 H 4.691191 5.645440 5.171219 2.215757 3.829458 17 H 7.138147 8.087311 7.402358 4.663028 5.552591 18 H 8.581932 9.452861 8.213704 6.234232 5.878507 19 H 8.183797 8.903612 7.183758 6.237875 4.668825 16 17 18 19 16 H 0.000000 17 H 2.450487 0.000000 18 H 4.276479 2.477404 0.000000 19 H 4.948696 4.287258 2.478883 0.000000 Stoichiometry C9H8O2 Framework group CS[SG(C9H8O2)] Deg. of freedom 35 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 -2.797395 -1.763582 0.000000 2 6 0 -2.115396 -2.974507 0.000000 3 6 0 -0.721546 -2.982702 0.000000 4 6 0 -0.014322 -1.791340 0.000000 5 6 0 -0.686721 -0.559579 0.000000 6 6 0 -2.088535 -0.569542 0.000000 7 1 0 -2.621564 0.374281 0.000000 8 6 0 0.000000 0.729881 0.000000 9 6 0 1.321443 0.955493 0.000000 10 6 0 1.835795 2.334118 0.000000 11 8 0 3.196617 2.360744 0.000000 12 1 0 3.456138 3.295744 0.000000 13 8 0 1.179477 3.350469 0.000000 14 1 0 2.057144 0.163004 0.000000 15 1 0 -0.637145 1.609513 0.000000 16 1 0 1.067653 -1.819541 0.000000 17 1 0 -0.186513 -3.924761 0.000000 18 1 0 -2.663865 -3.908571 0.000000 19 1 0 -3.880537 -1.748809 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7080221 0.4730290 0.4195122 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 271 symmetry adapted cartesian basis functions of A' symmetry. There are 96 symmetry adapted cartesian basis functions of A" symmetry. There are 249 symmetry adapted basis functions of A' symmetry. There are 96 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 528.9749208828 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 345 RedAO= T EigKep= 1.21D-06 NBF= 249 96 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 249 96 Initial guess from the checkpoint file: "/scratch/webmo-13362/124479/Gau-6667.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000000 0.000000 -0.006820 Ang= -0.78 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") 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -498.384297581 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0040 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 -0.000164454 0.000000000 -0.000069586 2 6 -0.000317136 0.000000000 0.000018674 3 6 0.000260201 0.000000000 0.000283740 4 6 -0.000182305 0.000000000 0.000181095 5 6 0.000492098 0.000000000 -0.000790401 6 6 0.000079773 0.000000000 -0.000163082 7 1 -0.000035790 0.000000000 -0.000166111 8 6 0.000599203 0.000000000 0.001067471 9 6 -0.000155390 0.000000000 -0.000874206 10 6 0.000858123 0.000000000 -0.000659182 11 8 0.000086111 0.000000000 0.000803718 12 1 -0.000908925 0.000000000 0.000247649 13 8 -0.000709380 0.000000000 -0.000121779 14 1 0.000175580 0.000000000 0.000450513 15 1 -0.000336133 0.000000000 -0.000298150 16 1 0.000403511 0.000000000 0.000006136 17 1 0.000000897 0.000000000 0.000061434 18 1 -0.000121398 0.000000000 0.000095937 19 1 -0.000024587 0.000000000 -0.000073871 ------------------------------------------------------------------- Cartesian Forces: Max 0.001067471 RMS 0.000360915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001382487 RMS 0.000305026 Search for a local minimum. Step number 2 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.80D-04 DEPred=-3.06D-04 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 4.39D-02 DXNew= 5.0454D-01 1.3178D-01 Trust test= 9.14D-01 RLast= 4.39D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01102 0.01279 0.01438 0.01797 0.02019 Eigenvalues --- 0.02044 0.02052 0.02097 0.02111 0.02131 Eigenvalues --- 0.02142 0.02150 0.02164 0.02169 0.02192 Eigenvalues --- 0.02823 0.15797 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16448 0.21366 Eigenvalues --- 0.22000 0.22000 0.22042 0.23428 0.24994 Eigenvalues --- 0.25000 0.27510 0.34408 0.34956 0.35208 Eigenvalues --- 0.35323 0.35338 0.35345 0.35444 0.36099 Eigenvalues --- 0.37026 0.41527 0.41886 0.45277 0.46201 Eigenvalues --- 0.46376 0.47451 0.52404 0.52850 0.55500 Eigenvalues --- 0.98048 RFO step: Lambda=-1.91230216D-05 EMin= 1.10241202D-02 Quartic linear search produced a step of -0.08489. Iteration 1 RMS(Cart)= 0.00300074 RMS(Int)= 0.00000351 Iteration 2 RMS(Cart)= 0.00000482 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.56D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62629 0.00038 0.00084 -0.00040 0.00044 2.62672 R2 2.62408 0.00031 0.00081 -0.00051 0.00030 2.62438 R3 2.04703 0.00006 0.00035 -0.00034 0.00001 2.04704 R4 2.63404 0.00048 0.00072 -0.00002 0.00070 2.63474 R5 2.04693 0.00015 0.00036 -0.00010 0.00025 2.04718 R6 2.61815 0.00016 0.00090 -0.00094 -0.00004 2.61811 R7 2.04731 0.00006 0.00035 -0.00034 0.00002 2.04733 R8 2.65192 0.00026 0.00031 0.00009 0.00039 2.65232 R9 2.04533 0.00035 0.00052 0.00017 0.00069 2.04602 R10 2.64911 0.00021 0.00037 -0.00012 0.00026 2.64937 R11 2.76074 -0.00066 0.00005 -0.00171 -0.00166 2.75908 R12 2.04835 0.00017 0.00047 -0.00022 0.00025 2.04859 R13 2.53330 -0.00066 0.00063 -0.00195 -0.00132 2.53198 R14 2.05251 0.00033 0.00053 0.00013 0.00066 2.05318 R15 2.78064 -0.00069 0.00050 -0.00250 -0.00200 2.77864 R16 2.04343 0.00048 0.00040 0.00068 0.00108 2.04451 R17 2.57207 -0.00022 0.00018 -0.00063 -0.00045 2.57162 R18 2.28627 0.00016 0.00060 -0.00068 -0.00008 2.28619 R19 1.83369 -0.00082 0.00031 -0.00185 -0.00154 1.83215 A1 2.09292 0.00005 0.00007 0.00016 0.00023 2.09315 A2 2.09736 0.00003 -0.00003 0.00023 0.00019 2.09755 A3 2.09291 -0.00008 -0.00004 -0.00039 -0.00043 2.09248 A4 2.08960 -0.00003 -0.00012 0.00011 -0.00001 2.08959 A5 2.09772 0.00004 0.00006 0.00007 0.00013 2.09785 A6 2.09586 0.00000 0.00006 -0.00017 -0.00011 2.09575 A7 2.10064 -0.00007 0.00008 -0.00039 -0.00031 2.10032 A8 2.09319 0.00004 -0.00001 0.00015 0.00014 2.09333 A9 2.08936 0.00004 -0.00007 0.00024 0.00017 2.08953 A10 2.10619 0.00005 -0.00027 0.00056 0.00029 2.10649 A11 2.08046 0.00018 0.00025 0.00074 0.00099 2.08145 A12 2.09653 -0.00023 0.00002 -0.00131 -0.00128 2.09525 A13 2.06337 0.00010 0.00050 -0.00038 0.00012 2.06348 A14 2.15256 -0.00040 -0.00044 -0.00080 -0.00125 2.15131 A15 2.06726 0.00029 -0.00005 0.00118 0.00113 2.06839 A16 2.11365 -0.00010 -0.00026 -0.00005 -0.00031 2.11334 A17 2.09174 0.00001 0.00030 -0.00042 -0.00012 2.09162 A18 2.07779 0.00009 -0.00004 0.00047 0.00044 2.07823 A19 2.22926 -0.00008 -0.00128 0.00150 0.00022 2.22948 A20 2.02536 -0.00027 0.00086 -0.00284 -0.00197 2.02339 A21 2.02856 0.00035 0.00042 0.00134 0.00175 2.03032 A22 2.09699 0.00018 -0.00072 0.00177 0.00105 2.09805 A23 2.14995 -0.00002 0.00002 0.00000 0.00002 2.14997 A24 2.03624 -0.00016 0.00071 -0.00178 -0.00107 2.03517 A25 1.94746 -0.00116 -0.00098 -0.00288 -0.00386 1.94360 A26 2.21111 -0.00022 -0.00025 -0.00045 -0.00070 2.21041 A27 2.12462 0.00138 0.00123 0.00333 0.00456 2.12918 A28 1.86111 -0.00085 -0.00129 -0.00301 -0.00429 1.85681 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001382 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.013381 0.001800 NO RMS Displacement 0.003001 0.001200 NO Predicted change in Energy=-1.210468D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005278 0.000000 -0.000798 2 6 0 -0.000080 0.000000 1.389193 3 6 0 1.208034 0.000000 2.085163 4 6 0 2.411293 0.000000 1.398420 5 6 0 2.435247 0.000000 -0.004922 6 6 0 1.211504 0.000000 -0.689037 7 1 0 1.214022 0.000000 -1.773103 8 6 0 3.669594 0.000000 -0.784733 9 6 0 4.928838 0.000000 -0.326973 10 6 0 6.058290 0.000000 -1.268454 11 8 0 7.250507 0.000000 -0.612317 12 1 0 7.938624 0.000000 -1.295318 13 8 0 5.991462 0.000000 -2.476409 14 1 0 5.176020 0.000000 0.726320 15 1 0 3.549401 0.000000 -1.864558 16 1 0 3.339094 0.000000 1.956490 17 1 0 1.207911 0.000000 3.168563 18 1 0 -0.938479 0.000000 1.930479 19 1 0 -0.929022 0.000000 -0.548988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390002 0.000000 3 C 2.407874 1.394243 0.000000 4 C 2.783293 2.411391 1.385442 0.000000 5 C 2.429973 2.806131 2.423738 1.403546 0.000000 6 C 1.388760 2.405614 2.774203 2.407690 1.401984 7 H 2.145256 3.387353 3.858271 3.389988 2.148920 8 C 3.747235 4.265263 3.780951 2.519818 1.460041 9 C 4.934352 5.219144 4.434274 3.052051 2.514302 10 C 6.184328 6.615659 5.896757 4.518053 3.837051 11 O 7.270991 7.521772 6.617242 5.240330 4.853418 12 H 8.038269 8.380312 7.531833 6.148790 5.652635 13 O 6.477889 7.130319 6.609775 5.275595 4.330694 14 H 5.221617 5.218373 4.194207 2.845248 2.836645 15 H 4.004299 4.815154 4.591547 3.455766 2.167853 16 H 3.865917 3.387021 2.134942 1.082708 2.159647 17 H 3.389864 2.150674 1.083399 2.140451 3.402551 18 H 2.149537 1.083320 2.152079 3.391763 3.889447 19 H 1.083249 2.149297 3.392014 3.866536 3.407978 6 7 8 9 10 6 C 0.000000 7 H 1.084068 0.000000 8 C 2.459952 2.647020 0.000000 9 C 3.734924 3.986371 1.339865 0.000000 10 C 4.881297 4.870484 2.437181 1.470391 0.000000 11 O 6.039490 6.147079 3.585061 2.339139 1.360845 12 H 6.754385 6.741555 4.299455 3.161725 1.880526 13 O 5.103204 4.828931 2.872775 2.397758 1.209802 14 H 4.209587 4.684501 2.133682 1.081908 2.181175 15 H 2.616794 2.337169 1.086494 2.065675 2.578733 16 H 3.394916 4.292528 2.761075 2.782354 4.218329 17 H 3.857602 4.941669 4.657084 5.105298 6.573682 18 H 3.388849 4.283664 5.348525 6.286613 7.693371 19 H 2.145103 2.468014 4.604656 5.862066 7.024256 11 12 13 14 15 11 O 0.000000 12 H 0.969534 0.000000 13 O 2.249452 2.277370 0.000000 14 H 2.468895 3.423302 3.304908 0.000000 15 H 3.907211 4.425982 2.517543 3.059173 0.000000 16 H 4.679522 5.632933 5.165815 2.210796 3.826832 17 H 7.127974 8.076430 7.399193 4.659446 5.551115 18 H 8.574690 9.445037 8.212475 6.231942 5.877361 19 H 8.179775 8.898998 7.183875 6.236823 4.667655 16 17 18 19 16 H 0.000000 17 H 2.451746 0.000000 18 H 4.277652 2.477870 0.000000 19 H 4.949165 4.287968 2.479485 0.000000 Stoichiometry C9H8O2 Framework group CS[SG(C9H8O2)] Deg. of freedom 35 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 -2.798961 -1.760375 0.000000 2 6 0 -2.117080 -2.971632 0.000000 3 6 0 -0.722863 -2.980079 0.000000 4 6 0 -0.015811 -1.788639 0.000000 5 6 0 -0.688116 -0.556589 0.000000 6 6 0 -2.090067 -0.566170 0.000000 7 1 0 -2.623316 0.377679 0.000000 8 6 0 0.000000 0.731129 0.000000 9 6 0 1.321019 0.955063 0.000000 10 6 0 1.838076 2.331544 0.000000 11 8 0 3.198797 2.349881 0.000000 12 1 0 3.459776 3.283629 0.000000 13 8 0 1.183340 3.348864 0.000000 14 1 0 2.056185 0.161301 0.000000 15 1 0 -0.637852 1.610681 0.000000 16 1 0 1.066561 -1.815631 0.000000 17 1 0 -0.187861 -3.922165 0.000000 18 1 0 -2.665677 -3.905776 0.000000 19 1 0 -3.882103 -1.745185 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7036637 0.4736211 0.4199219 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 271 symmetry adapted cartesian basis functions of A' symmetry. There are 96 symmetry adapted cartesian basis functions of A" symmetry. There are 249 symmetry adapted basis functions of A' symmetry. There are 96 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 529.0917247122 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 345 RedAO= T EigKep= 1.21D-06 NBF= 249 96 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 249 96 Initial guess from the checkpoint file: "/scratch/webmo-13362/124479/Gau-6667.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000654 Ang= 0.07 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") 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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(RB3LYP) = -498.384308459 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0040 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 -0.000081307 0.000000000 0.000038932 2 6 -0.000149795 0.000000000 -0.000005714 3 6 0.000101306 0.000000000 0.000104939 4 6 -0.000052529 0.000000000 0.000149919 5 6 0.000029189 0.000000000 -0.000259639 6 6 0.000108103 0.000000000 -0.000038454 7 1 -0.000003302 0.000000000 -0.000079548 8 6 -0.000026718 0.000000000 0.000245165 9 6 -0.000130489 0.000000000 -0.000060822 10 6 -0.000172769 0.000000000 -0.000009925 11 8 0.000080989 0.000000000 -0.000053755 12 1 0.000196026 0.000000000 -0.000033885 13 8 0.000146234 0.000000000 -0.000006557 14 1 0.000015438 0.000000000 0.000088497 15 1 -0.000063429 0.000000000 -0.000115189 16 1 0.000105703 0.000000000 -0.000014069 17 1 -0.000014200 0.000000000 0.000050287 18 1 -0.000045351 0.000000000 0.000033970 19 1 -0.000043098 0.000000000 -0.000034152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259639 RMS 0.000082984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256369 RMS 0.000078419 Search for a local minimum. Step number 3 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.09D-05 DEPred=-1.21D-05 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 9.19D-03 DXNew= 5.0454D-01 2.7564D-02 Trust test= 8.99D-01 RLast= 9.19D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01102 0.01279 0.01439 0.01797 0.02020 Eigenvalues --- 0.02044 0.02054 0.02097 0.02111 0.02131 Eigenvalues --- 0.02142 0.02150 0.02164 0.02169 0.02192 Eigenvalues --- 0.02823 0.14968 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.17011 0.20421 Eigenvalues --- 0.22000 0.22004 0.22035 0.23432 0.24823 Eigenvalues --- 0.25000 0.29956 0.34852 0.35191 0.35303 Eigenvalues --- 0.35335 0.35345 0.35396 0.35477 0.36375 Eigenvalues --- 0.38009 0.41556 0.41942 0.45287 0.45577 Eigenvalues --- 0.46384 0.47140 0.52428 0.54504 0.56178 Eigenvalues --- 0.98045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.52691350D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92436 0.07564 Iteration 1 RMS(Cart)= 0.00085354 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.39D-12 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62672 0.00012 -0.00003 0.00030 0.00027 2.62699 R2 2.62438 0.00019 -0.00002 0.00042 0.00040 2.62478 R3 2.04704 0.00006 0.00000 0.00015 0.00015 2.04719 R4 2.63474 0.00019 -0.00005 0.00048 0.00043 2.63517 R5 2.04718 0.00006 -0.00002 0.00018 0.00016 2.04734 R6 2.61811 0.00010 0.00000 0.00020 0.00021 2.61831 R7 2.04733 0.00005 0.00000 0.00013 0.00013 2.04746 R8 2.65232 0.00020 -0.00003 0.00046 0.00043 2.65275 R9 2.04602 0.00008 -0.00005 0.00031 0.00026 2.04628 R10 2.64937 0.00004 -0.00002 0.00012 0.00010 2.64947 R11 2.75908 0.00001 0.00013 -0.00020 -0.00007 2.75900 R12 2.04859 0.00008 -0.00002 0.00025 0.00023 2.04882 R13 2.53198 0.00011 0.00010 0.00001 0.00011 2.53208 R14 2.05318 0.00012 -0.00005 0.00041 0.00036 2.05354 R15 2.77864 0.00026 0.00015 0.00041 0.00056 2.77919 R16 2.04451 0.00009 -0.00008 0.00038 0.00030 2.04481 R17 2.57162 0.00020 0.00003 0.00030 0.00033 2.57195 R18 2.28619 0.00000 0.00001 -0.00001 0.00000 2.28619 R19 1.83215 0.00016 0.00012 0.00008 0.00020 1.83235 A1 2.09315 0.00003 -0.00002 0.00016 0.00015 2.09330 A2 2.09755 -0.00001 -0.00001 0.00001 0.00000 2.09755 A3 2.09248 -0.00003 0.00003 -0.00018 -0.00015 2.09234 A4 2.08959 -0.00002 0.00000 -0.00008 -0.00008 2.08951 A5 2.09785 0.00002 -0.00001 0.00008 0.00007 2.09793 A6 2.09575 0.00001 0.00001 0.00000 0.00001 2.09575 A7 2.10032 -0.00002 0.00002 -0.00012 -0.00010 2.10022 A8 2.09333 0.00000 -0.00001 -0.00003 -0.00004 2.09329 A9 2.08953 0.00003 -0.00001 0.00016 0.00014 2.08968 A10 2.10649 0.00003 -0.00002 0.00017 0.00015 2.10664 A11 2.08145 0.00005 -0.00007 0.00045 0.00038 2.08183 A12 2.09525 -0.00008 0.00010 -0.00062 -0.00052 2.09472 A13 2.06348 -0.00001 -0.00001 -0.00003 -0.00004 2.06344 A14 2.15131 -0.00005 0.00009 -0.00036 -0.00027 2.15104 A15 2.06839 0.00006 -0.00009 0.00039 0.00030 2.06870 A16 2.11334 -0.00001 0.00002 -0.00010 -0.00007 2.11326 A17 2.09162 0.00000 0.00001 0.00000 0.00001 2.09163 A18 2.07823 0.00001 -0.00003 0.00010 0.00007 2.07829 A19 2.22948 0.00004 -0.00002 0.00016 0.00014 2.22962 A20 2.02339 -0.00007 0.00015 -0.00061 -0.00046 2.02293 A21 2.03032 0.00003 -0.00013 0.00045 0.00032 2.03064 A22 2.09805 0.00018 -0.00008 0.00088 0.00080 2.09884 A23 2.14997 -0.00010 0.00000 -0.00040 -0.00041 2.14956 A24 2.03517 -0.00008 0.00008 -0.00047 -0.00039 2.03478 A25 1.94360 0.00010 0.00029 -0.00015 0.00014 1.94374 A26 2.21041 0.00012 0.00005 0.00034 0.00039 2.21080 A27 2.12918 -0.00022 -0.00034 -0.00018 -0.00053 2.12865 A28 1.85681 0.00021 0.00032 0.00063 0.00096 1.85777 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.003523 0.001800 NO RMS Displacement 0.000854 0.001200 YES Predicted change in Energy=-7.253955D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004751 0.000000 -0.000455 2 6 0 -0.000300 0.000000 1.389678 3 6 0 1.208222 0.000000 2.085395 4 6 0 2.411299 0.000000 1.398111 5 6 0 2.434897 0.000000 -0.005463 6 6 0 1.210907 0.000000 -0.689244 7 1 0 1.213034 0.000000 -1.773431 8 6 0 3.669220 0.000000 -0.785241 9 6 0 4.928577 0.000000 -0.327631 10 6 0 6.058881 0.000000 -1.268552 11 8 0 7.250906 0.000000 -0.611703 12 1 0 7.940109 0.000000 -1.293755 13 8 0 5.993326 0.000000 -2.476575 14 1 0 5.175509 0.000000 0.725883 15 1 0 3.548515 0.000000 -1.865201 16 1 0 3.339653 0.000000 1.955527 17 1 0 1.208383 0.000000 3.168865 18 1 0 -0.938613 0.000000 1.931285 19 1 0 -0.929738 0.000000 -0.548476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390142 0.000000 3 C 2.408135 1.394471 0.000000 4 C 2.783426 2.411614 1.385552 0.000000 5 C 2.430152 2.806529 2.424133 1.403772 0.000000 6 C 1.388971 2.406021 2.774640 2.407902 1.402037 7 H 2.145551 3.387836 3.858829 3.390356 2.149107 8 C 3.747562 4.265635 3.781145 2.519800 1.460002 9 C 4.934684 5.219481 4.434381 3.052028 2.514405 10 C 6.185512 6.616635 5.897275 4.518400 3.837792 11 O 7.271890 7.522334 6.617278 5.240338 4.854015 12 H 8.040058 8.381581 7.532394 6.149299 5.653941 13 O 6.480294 7.132424 6.611263 5.276752 4.332299 14 H 5.221523 5.218201 4.193762 2.844775 2.836515 15 H 4.004440 4.815426 4.591751 3.455787 2.167665 16 H 3.866192 3.387546 2.135383 1.082845 2.159644 17 H 3.390180 2.150912 1.083469 2.140695 3.403042 18 H 2.149781 1.083407 2.152360 3.392077 3.889931 19 H 1.083327 2.149488 3.392367 3.866747 3.408172 6 7 8 9 10 6 C 0.000000 7 H 1.084189 0.000000 8 C 2.460186 2.647521 0.000000 9 C 3.735216 3.986929 1.339921 0.000000 10 C 4.882463 4.872077 2.438046 1.470686 0.000000 11 O 6.040497 6.148618 3.585888 2.339638 1.361020 12 H 6.756300 6.744155 4.301056 3.162708 1.881397 13 O 5.105496 4.831729 2.874384 2.398260 1.209801 14 H 4.209591 4.684846 2.133636 1.082066 2.181311 15 H 2.616732 2.337284 1.086684 2.066081 2.580295 16 H 3.395051 4.292742 2.760512 2.781635 4.217687 17 H 3.858109 4.942297 4.657324 5.105421 6.574039 18 H 3.389337 4.284216 5.348985 6.287020 7.694405 19 H 2.145269 2.468195 4.605049 5.862477 7.025618 11 12 13 14 15 11 O 0.000000 12 H 0.969637 0.000000 13 O 2.249279 2.277943 0.000000 14 H 2.469091 3.423734 3.305233 0.000000 15 H 3.908830 4.428616 2.520095 3.059546 0.000000 16 H 4.678522 5.632232 5.165802 2.209614 3.826432 17 H 7.127746 8.076578 7.400451 4.658996 5.551399 18 H 8.575255 9.446300 8.214683 6.231812 5.877723 19 H 8.180888 8.901103 7.186542 6.236829 4.667817 16 17 18 19 16 H 0.000000 17 H 2.452447 0.000000 18 H 4.278334 2.478144 0.000000 19 H 4.949519 4.288378 2.479778 0.000000 Stoichiometry C9H8O2 Framework group CS[SG(C9H8O2)] Deg. of freedom 35 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 -2.800877 -1.758542 0.000000 2 6 0 -2.119732 -2.970374 0.000000 3 6 0 -0.725292 -2.979633 0.000000 4 6 0 -0.017612 -1.788440 0.000000 5 6 0 -0.689249 -0.555768 0.000000 6 6 0 -2.091260 -0.564522 0.000000 7 1 0 -2.624072 0.379711 0.000000 8 6 0 0.000000 0.731299 0.000000 9 6 0 1.321242 0.954250 0.000000 10 6 0 1.840534 2.330206 0.000000 11 8 0 3.201455 2.346625 0.000000 12 1 0 3.464673 3.279852 0.000000 13 8 0 1.187773 3.348793 0.000000 14 1 0 2.055596 0.159523 0.000000 15 1 0 -0.637584 1.611281 0.000000 16 1 0 1.064894 -1.815547 0.000000 17 1 0 -0.190843 -3.922114 0.000000 18 1 0 -2.668922 -3.904269 0.000000 19 1 0 -3.884087 -1.742633 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7030287 0.4734632 0.4197896 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 271 symmetry adapted cartesian basis functions of A' symmetry. There are 96 symmetry adapted cartesian basis functions of A" symmetry. There are 249 symmetry adapted basis functions of A' symmetry. There are 96 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 529.0262218228 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 345 RedAO= T EigKep= 1.21D-06 NBF= 249 96 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 249 96 Initial guess from the checkpoint file: "/scratch/webmo-13362/124479/Gau-6667.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000464 Ang= 0.05 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") 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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(RB3LYP) = -498.384309048 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0040 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 -0.000004974 0.000000000 0.000053917 2 6 -0.000017175 0.000000000 -0.000048320 3 6 0.000063669 0.000000000 -0.000011765 4 6 -0.000053854 0.000000000 0.000079663 5 6 -0.000047428 0.000000000 -0.000056104 6 6 0.000049438 0.000000000 0.000018794 7 1 -0.000007263 0.000000000 0.000003300 8 6 0.000028304 0.000000000 0.000014996 9 6 -0.000002133 0.000000000 -0.000003350 10 6 -0.000049114 0.000000000 -0.000068530 11 8 0.000021188 0.000000000 0.000042582 12 1 0.000014315 0.000000000 -0.000019690 13 8 0.000006121 0.000000000 0.000035918 14 1 0.000004306 0.000000000 -0.000013414 15 1 -0.000003186 0.000000000 -0.000005891 16 1 -0.000005948 0.000000000 -0.000017396 17 1 -0.000004637 0.000000000 -0.000001656 18 1 0.000008202 0.000000000 -0.000001935 19 1 0.000000168 0.000000000 -0.000001121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079663 RMS 0.000026580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051133 RMS 0.000013649 Search for a local minimum. Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.88D-07 DEPred=-7.25D-07 R= 8.11D-01 Trust test= 8.11D-01 RLast= 2.21D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.01102 0.01279 0.01439 0.01797 0.02019 Eigenvalues --- 0.02044 0.02054 0.02097 0.02111 0.02131 Eigenvalues --- 0.02142 0.02150 0.02164 0.02169 0.02192 Eigenvalues --- 0.02823 0.14117 0.15958 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16056 0.17093 0.19825 Eigenvalues --- 0.21995 0.22005 0.22257 0.23436 0.24772 Eigenvalues --- 0.25114 0.30092 0.34693 0.35171 0.35304 Eigenvalues --- 0.35334 0.35342 0.35415 0.35744 0.36770 Eigenvalues --- 0.38068 0.41540 0.41684 0.43834 0.45637 Eigenvalues --- 0.46392 0.50335 0.52190 0.53544 0.55961 Eigenvalues --- 0.98028 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.47174041D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02298 -0.02158 -0.00140 Iteration 1 RMS(Cart)= 0.00008699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.73D-13 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62699 -0.00005 0.00001 -0.00010 -0.00010 2.62689 R2 2.62478 0.00001 0.00001 0.00001 0.00002 2.62480 R3 2.04719 0.00000 0.00000 0.00000 0.00001 2.04720 R4 2.63517 0.00001 0.00001 0.00003 0.00004 2.63521 R5 2.04734 -0.00001 0.00000 -0.00002 -0.00002 2.04732 R6 2.61831 -0.00005 0.00000 -0.00011 -0.00011 2.61821 R7 2.04746 0.00000 0.00000 -0.00001 0.00000 2.04746 R8 2.65275 0.00004 0.00001 0.00010 0.00011 2.65285 R9 2.04628 -0.00001 0.00001 -0.00004 -0.00003 2.04625 R10 2.64947 -0.00005 0.00000 -0.00010 -0.00010 2.64937 R11 2.75900 0.00002 0.00000 0.00006 0.00005 2.75906 R12 2.04882 0.00000 0.00001 -0.00001 0.00000 2.04882 R13 2.53208 -0.00001 0.00000 -0.00002 -0.00002 2.53206 R14 2.05354 0.00001 0.00001 0.00002 0.00003 2.05357 R15 2.77919 0.00000 0.00001 -0.00001 0.00000 2.77919 R16 2.04481 -0.00001 0.00001 -0.00002 -0.00002 2.04479 R17 2.57195 0.00005 0.00001 0.00009 0.00010 2.57205 R18 2.28619 -0.00004 0.00000 -0.00004 -0.00004 2.28615 R19 1.83235 0.00002 0.00000 0.00004 0.00004 1.83239 A1 2.09330 0.00000 0.00000 0.00002 0.00002 2.09332 A2 2.09755 0.00000 0.00000 0.00001 0.00001 2.09756 A3 2.09234 -0.00001 0.00000 -0.00003 -0.00004 2.09230 A4 2.08951 0.00000 0.00000 0.00000 0.00000 2.08951 A5 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A6 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A7 2.10022 0.00000 0.00000 -0.00002 -0.00003 2.10020 A8 2.09329 0.00000 0.00000 -0.00003 -0.00003 2.09326 A9 2.08968 0.00001 0.00000 0.00005 0.00006 2.08973 A10 2.10664 0.00000 0.00000 0.00003 0.00003 2.10667 A11 2.08183 0.00001 0.00001 0.00007 0.00008 2.08190 A12 2.09472 -0.00001 -0.00001 -0.00010 -0.00011 2.09461 A13 2.06344 -0.00001 0.00000 -0.00004 -0.00004 2.06341 A14 2.15104 0.00001 -0.00001 0.00004 0.00003 2.15108 A15 2.06870 0.00000 0.00001 0.00000 0.00000 2.06870 A16 2.11326 0.00000 0.00000 0.00001 0.00001 2.11327 A17 2.09163 -0.00001 0.00000 -0.00005 -0.00005 2.09158 A18 2.07829 0.00001 0.00000 0.00004 0.00004 2.07834 A19 2.22962 0.00002 0.00000 0.00012 0.00012 2.22975 A20 2.02293 -0.00001 -0.00001 -0.00009 -0.00010 2.02283 A21 2.03064 -0.00001 0.00001 -0.00003 -0.00002 2.03061 A22 2.09884 0.00001 0.00002 0.00005 0.00007 2.09891 A23 2.14956 0.00000 -0.00001 0.00002 0.00002 2.14958 A24 2.03478 -0.00001 -0.00001 -0.00007 -0.00008 2.03470 A25 1.94374 -0.00001 0.00000 -0.00007 -0.00007 1.94366 A26 2.21080 0.00001 0.00001 0.00006 0.00006 2.21086 A27 2.12865 0.00000 -0.00001 0.00002 0.00001 2.12866 A28 1.85777 0.00000 0.00002 -0.00003 -0.00001 1.85776 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000337 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-2.058125D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3901 -DE/DX = 0.0 ! ! R2 R(1,6) 1.389 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0833 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3945 -DE/DX = 0.0 ! ! R5 R(2,18) 1.0834 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3856 -DE/DX = -0.0001 ! ! R7 R(3,17) 1.0835 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4038 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0828 -DE/DX = 0.0 ! ! R10 R(5,6) 1.402 -DE/DX = 0.0 ! ! R11 R(5,8) 1.46 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0842 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3399 -DE/DX = 0.0 ! ! R14 R(8,15) 1.0867 -DE/DX = 0.0 ! ! R15 R(9,10) 1.4707 -DE/DX = 0.0 ! ! R16 R(9,14) 1.0821 -DE/DX = 0.0 ! ! R17 R(10,11) 1.361 -DE/DX = 0.0 ! ! R18 R(10,13) 1.2098 -DE/DX = 0.0 ! ! R19 R(11,12) 0.9696 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9372 -DE/DX = 0.0 ! ! A2 A(2,1,19) 120.1809 -DE/DX = 0.0 ! ! A3 A(6,1,19) 119.882 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7198 -DE/DX = 0.0 ! ! A5 A(1,2,18) 120.2023 -DE/DX = 0.0 ! ! A6 A(3,2,18) 120.0778 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.3339 -DE/DX = 0.0 ! ! A8 A(2,3,17) 119.9365 -DE/DX = 0.0 ! ! A9 A(4,3,17) 119.7296 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7014 -DE/DX = 0.0 ! ! A11 A(3,4,16) 119.2798 -DE/DX = 0.0 ! ! A12 A(5,4,16) 120.0189 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.2266 -DE/DX = 0.0 ! ! A14 A(4,5,8) 123.2457 -DE/DX = 0.0 ! ! A15 A(6,5,8) 118.5277 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.0812 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.8414 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.0775 -DE/DX = 0.0 ! ! A19 A(5,8,9) 127.748 -DE/DX = 0.0 ! ! A20 A(5,8,15) 115.9052 -DE/DX = 0.0 ! ! A21 A(9,8,15) 116.3468 -DE/DX = 0.0 ! ! A22 A(8,9,10) 120.2548 -DE/DX = 0.0 ! ! A23 A(8,9,14) 123.1609 -DE/DX = 0.0 ! ! A24 A(10,9,14) 116.5843 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.368 -DE/DX = 0.0 ! ! A26 A(9,10,13) 126.6695 -DE/DX = 0.0 ! ! A27 A(11,10,13) 121.9625 -DE/DX = 0.0 ! ! A28 A(10,11,12) 106.4424 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) 180.0 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(19,1,2,18) 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(19,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(19,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 180.0 -DE/DX = 0.0 ! ! D11 D(18,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(18,2,3,17) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) 180.0 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(17,3,4,16) 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(16,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(16,4,5,8) 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) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,15) 180.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,15) 0.0 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 180.0 -DE/DX = 0.0 ! ! D30 D(5,8,9,14) 0.0 -DE/DX = 0.0 ! ! D31 D(15,8,9,10) 0.0 -DE/DX = 0.0 ! ! D32 D(15,8,9,14) 180.0 -DE/DX = 0.0 ! ! D33 D(8,9,10,11) 180.0 -DE/DX = 0.0 ! ! D34 D(8,9,10,13) 0.0 -DE/DX = 0.0 ! ! D35 D(14,9,10,11) 0.0 -DE/DX = 0.0 ! ! D36 D(14,9,10,13) 180.0 -DE/DX = 0.0 ! ! D37 D(9,10,11,12) 180.0 -DE/DX = 0.0 ! ! D38 D(13,10,11,12) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004751 0.000000 -0.000455 2 6 0 -0.000300 0.000000 1.389678 3 6 0 1.208222 0.000000 2.085395 4 6 0 2.411299 0.000000 1.398111 5 6 0 2.434897 0.000000 -0.005463 6 6 0 1.210907 0.000000 -0.689244 7 1 0 1.213034 0.000000 -1.773431 8 6 0 3.669220 0.000000 -0.785241 9 6 0 4.928577 0.000000 -0.327631 10 6 0 6.058881 0.000000 -1.268552 11 8 0 7.250906 0.000000 -0.611703 12 1 0 7.940109 0.000000 -1.293755 13 8 0 5.993326 0.000000 -2.476575 14 1 0 5.175509 0.000000 0.725883 15 1 0 3.548515 0.000000 -1.865201 16 1 0 3.339653 0.000000 1.955527 17 1 0 1.208383 0.000000 3.168865 18 1 0 -0.938613 0.000000 1.931285 19 1 0 -0.929738 0.000000 -0.548476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390142 0.000000 3 C 2.408135 1.394471 0.000000 4 C 2.783426 2.411614 1.385552 0.000000 5 C 2.430152 2.806529 2.424133 1.403772 0.000000 6 C 1.388971 2.406021 2.774640 2.407902 1.402037 7 H 2.145551 3.387836 3.858829 3.390356 2.149107 8 C 3.747562 4.265635 3.781145 2.519800 1.460002 9 C 4.934684 5.219481 4.434381 3.052028 2.514405 10 C 6.185512 6.616635 5.897275 4.518400 3.837792 11 O 7.271890 7.522334 6.617278 5.240338 4.854015 12 H 8.040058 8.381581 7.532394 6.149299 5.653941 13 O 6.480294 7.132424 6.611263 5.276752 4.332299 14 H 5.221523 5.218201 4.193762 2.844775 2.836515 15 H 4.004440 4.815426 4.591751 3.455787 2.167665 16 H 3.866192 3.387546 2.135383 1.082845 2.159644 17 H 3.390180 2.150912 1.083469 2.140695 3.403042 18 H 2.149781 1.083407 2.152360 3.392077 3.889931 19 H 1.083327 2.149488 3.392367 3.866747 3.408172 6 7 8 9 10 6 C 0.000000 7 H 1.084189 0.000000 8 C 2.460186 2.647521 0.000000 9 C 3.735216 3.986929 1.339921 0.000000 10 C 4.882463 4.872077 2.438046 1.470686 0.000000 11 O 6.040497 6.148618 3.585888 2.339638 1.361020 12 H 6.756300 6.744155 4.301056 3.162708 1.881397 13 O 5.105496 4.831729 2.874384 2.398260 1.209801 14 H 4.209591 4.684846 2.133636 1.082066 2.181311 15 H 2.616732 2.337284 1.086684 2.066081 2.580295 16 H 3.395051 4.292742 2.760512 2.781635 4.217687 17 H 3.858109 4.942297 4.657324 5.105421 6.574039 18 H 3.389337 4.284216 5.348985 6.287020 7.694405 19 H 2.145269 2.468195 4.605049 5.862477 7.025618 11 12 13 14 15 11 O 0.000000 12 H 0.969637 0.000000 13 O 2.249279 2.277943 0.000000 14 H 2.469091 3.423734 3.305233 0.000000 15 H 3.908830 4.428616 2.520095 3.059546 0.000000 16 H 4.678522 5.632232 5.165802 2.209614 3.826432 17 H 7.127746 8.076578 7.400451 4.658996 5.551399 18 H 8.575255 9.446300 8.214683 6.231812 5.877723 19 H 8.180888 8.901103 7.186542 6.236829 4.667817 16 17 18 19 16 H 0.000000 17 H 2.452447 0.000000 18 H 4.278334 2.478144 0.000000 19 H 4.949519 4.288378 2.479778 0.000000 Stoichiometry C9H8O2 Framework group CS[SG(C9H8O2)] Deg. of freedom 35 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 -2.800877 -1.758542 0.000000 2 6 0 -2.119732 -2.970374 0.000000 3 6 0 -0.725292 -2.979633 0.000000 4 6 0 -0.017612 -1.788440 0.000000 5 6 0 -0.689249 -0.555768 0.000000 6 6 0 -2.091260 -0.564522 0.000000 7 1 0 -2.624072 0.379711 0.000000 8 6 0 0.000000 0.731299 0.000000 9 6 0 1.321242 0.954250 0.000000 10 6 0 1.840534 2.330206 0.000000 11 8 0 3.201455 2.346625 0.000000 12 1 0 3.464673 3.279852 0.000000 13 8 0 1.187773 3.348793 0.000000 14 1 0 2.055596 0.159523 0.000000 15 1 0 -0.637584 1.611281 0.000000 16 1 0 1.064894 -1.815547 0.000000 17 1 0 -0.190843 -3.922114 0.000000 18 1 0 -2.668922 -3.904269 0.000000 19 1 0 -3.884087 -1.742633 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7030287 0.4734632 0.4197896 ********************************************************************** 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") 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') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (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 -- -19.17343 -19.11279 -10.30755 -10.20464 -10.20244 Alpha occ. eigenvalues -- -10.19269 -10.19257 -10.19237 -10.19082 -10.19055 Alpha occ. eigenvalues -- -10.19008 -1.11136 -1.02148 -0.88263 -0.82137 Alpha occ. eigenvalues -- -0.76853 -0.76241 -0.68159 -0.63108 -0.61836 Alpha occ. eigenvalues -- -0.56746 -0.53747 -0.51437 -0.49252 -0.47453 Alpha occ. eigenvalues -- -0.47037 -0.45458 -0.44259 -0.44083 -0.41587 Alpha occ. eigenvalues -- -0.39718 -0.39461 -0.36947 -0.36009 -0.33494 Alpha occ. eigenvalues -- -0.31939 -0.28863 -0.27530 -0.25094 Alpha virt. eigenvalues -- -0.08366 -0.03064 -0.00361 -0.00149 0.00465 Alpha virt. eigenvalues -- 0.01313 0.02394 0.03502 0.04406 0.04757 Alpha virt. eigenvalues -- 0.05525 0.05839 0.06506 0.06869 0.07440 Alpha virt. eigenvalues -- 0.08669 0.08677 0.09319 0.10187 0.11533 Alpha virt. eigenvalues -- 0.11836 0.12864 0.13679 0.13851 0.14337 Alpha virt. eigenvalues -- 0.14988 0.15087 0.15913 0.16042 0.16601 Alpha virt. eigenvalues -- 0.16641 0.17651 0.17927 0.18585 0.19148 Alpha virt. eigenvalues -- 0.19532 0.19614 0.19666 0.21231 0.22093 Alpha virt. eigenvalues -- 0.22367 0.22828 0.23043 0.24227 0.24650 Alpha virt. eigenvalues -- 0.25501 0.25787 0.27005 0.27502 0.28094 Alpha virt. eigenvalues -- 0.28860 0.29301 0.29872 0.30294 0.31200 Alpha virt. eigenvalues -- 0.31673 0.32893 0.33753 0.34306 0.35736 Alpha virt. eigenvalues -- 0.36880 0.37614 0.41149 0.42903 0.44749 Alpha virt. eigenvalues -- 0.45082 0.45262 0.48550 0.49701 0.49854 Alpha virt. eigenvalues -- 0.50604 0.51156 0.51639 0.52131 0.52663 Alpha virt. eigenvalues -- 0.52952 0.54021 0.54030 0.54584 0.56271 Alpha virt. eigenvalues -- 0.57071 0.58858 0.59216 0.60067 0.60241 Alpha virt. eigenvalues -- 0.61765 0.62614 0.62965 0.63239 0.64850 Alpha virt. eigenvalues -- 0.66700 0.67104 0.67790 0.69266 0.70157 Alpha virt. eigenvalues -- 0.70602 0.71229 0.73484 0.74774 0.75407 Alpha virt. eigenvalues -- 0.76467 0.77085 0.78391 0.78813 0.79517 Alpha virt. eigenvalues -- 0.80574 0.81857 0.81984 0.82328 0.83477 Alpha virt. eigenvalues -- 0.83997 0.84174 0.85411 0.88301 0.89827 Alpha virt. eigenvalues -- 0.91241 0.93973 0.94605 1.00000 1.00055 Alpha virt. eigenvalues -- 1.01627 1.03199 1.04720 1.07017 1.08899 Alpha virt. eigenvalues -- 1.09168 1.11564 1.11683 1.12150 1.14945 Alpha virt. eigenvalues -- 1.16186 1.16957 1.17384 1.20469 1.21198 Alpha virt. eigenvalues -- 1.22099 1.23289 1.24129 1.28482 1.30604 Alpha virt. eigenvalues -- 1.30812 1.31710 1.33030 1.33255 1.33484 Alpha virt. eigenvalues -- 1.35189 1.35992 1.37311 1.39072 1.45111 Alpha virt. eigenvalues -- 1.47201 1.48425 1.50951 1.52094 1.53652 Alpha virt. eigenvalues -- 1.55437 1.56554 1.57185 1.59030 1.60413 Alpha virt. eigenvalues -- 1.60985 1.64747 1.66037 1.70337 1.71754 Alpha virt. eigenvalues -- 1.74968 1.75882 1.76893 1.79926 1.83241 Alpha virt. eigenvalues -- 1.86771 1.88047 1.91763 1.93124 1.94733 Alpha virt. eigenvalues -- 1.97848 2.00240 2.08683 2.10250 2.14257 Alpha virt. eigenvalues -- 2.17696 2.21246 2.21908 2.26227 2.31342 Alpha virt. eigenvalues -- 2.32916 2.33952 2.39273 2.50002 2.53667 Alpha virt. eigenvalues -- 2.57195 2.60663 2.62509 2.62697 2.65844 Alpha virt. eigenvalues -- 2.66389 2.68681 2.72136 2.73226 2.73481 Alpha virt. eigenvalues -- 2.75193 2.75721 2.76389 2.80125 2.82371 Alpha virt. eigenvalues -- 2.82683 2.82862 2.84780 2.86083 2.91000 Alpha virt. eigenvalues -- 2.92113 2.95108 2.96991 2.99816 3.05288 Alpha virt. eigenvalues -- 3.08581 3.08996 3.10911 3.11712 3.12175 Alpha virt. eigenvalues -- 3.18017 3.18125 3.21746 3.22591 3.24222 Alpha virt. eigenvalues -- 3.27787 3.28415 3.28638 3.29620 3.32137 Alpha virt. eigenvalues -- 3.34079 3.34446 3.35283 3.38206 3.42618 Alpha virt. eigenvalues -- 3.43424 3.44930 3.45688 3.47706 3.51206 Alpha virt. eigenvalues -- 3.51239 3.54565 3.55089 3.56040 3.58254 Alpha virt. eigenvalues -- 3.59939 3.61241 3.61533 3.61539 3.67756 Alpha virt. eigenvalues -- 3.68561 3.70018 3.70233 3.72077 3.74131 Alpha virt. eigenvalues -- 3.75506 3.75545 3.77786 3.83342 3.83602 Alpha virt. eigenvalues -- 3.86159 3.88898 3.91350 3.93280 3.95169 Alpha virt. eigenvalues -- 3.96401 4.00413 4.05660 4.11772 4.14968 Alpha virt. eigenvalues -- 4.24712 4.40516 4.53218 4.56726 4.64880 Alpha virt. eigenvalues -- 4.78073 4.80918 4.95986 5.05068 5.08836 Alpha virt. eigenvalues -- 5.24448 5.28662 5.50374 5.83738 6.11376 Alpha virt. eigenvalues -- 6.75254 6.80382 6.87742 6.94876 7.00948 Alpha virt. eigenvalues -- 7.07912 7.15219 7.23529 7.30280 7.37938 Alpha virt. eigenvalues -- 23.66194 23.85959 23.98889 24.01837 24.03897 Alpha virt. eigenvalues -- 24.06045 24.12051 24.14004 24.23068 49.93284 Alpha virt. eigenvalues -- 50.03212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.193459 0.305706 0.269274 0.048889 1.591993 -1.111869 2 C 0.305706 5.084577 0.239874 0.183343 -0.413905 0.257995 3 C 0.269274 0.239874 7.524370 -1.541169 -0.329483 -0.311635 4 C 0.048889 0.183343 -1.541169 7.731162 1.507612 -1.146143 5 C 1.591993 -0.413905 -0.329483 1.507612 13.690370 -3.411394 6 C -1.111869 0.257995 -0.311635 -1.146143 -3.411394 8.776917 7 H -0.044988 0.027385 -0.009455 0.007824 -0.082774 0.444477 8 C -1.390116 0.050386 0.486938 -1.515928 -7.908216 3.455974 9 C -0.038608 -0.016724 -0.077244 0.563709 -0.807345 -0.582243 10 C 0.030483 0.001124 -0.126366 0.068503 0.926289 -0.248359 11 O 0.000190 -0.000127 0.004165 0.020830 -0.023609 -0.004543 12 H 0.000081 0.000002 -0.000572 -0.003504 0.014363 -0.000232 13 O 0.004387 -0.000370 0.002747 0.006167 0.206834 -0.002561 14 H 0.004605 -0.001769 0.021547 0.024614 -0.029732 -0.013604 15 H 0.007680 -0.001009 0.006597 -0.000288 -0.165703 0.008746 16 H -0.005278 0.021273 -0.097658 0.436825 -0.022929 0.020675 17 H 0.022062 -0.070718 0.387890 -0.020445 0.032009 -0.008283 18 H -0.072233 0.434750 -0.074744 0.026306 -0.004064 0.027053 19 H 0.398974 -0.066703 0.019704 -0.008794 0.014360 -0.024230 7 8 9 10 11 12 1 C -0.044988 -1.390116 -0.038608 0.030483 0.000190 0.000081 2 C 0.027385 0.050386 -0.016724 0.001124 -0.000127 0.000002 3 C -0.009455 0.486938 -0.077244 -0.126366 0.004165 -0.000572 4 C 0.007824 -1.515928 0.563709 0.068503 0.020830 -0.003504 5 C -0.082774 -7.908216 -0.807345 0.926289 -0.023609 0.014363 6 C 0.444477 3.455974 -0.582243 -0.248359 -0.004543 -0.000232 7 H 0.573825 -0.009311 -0.002861 0.001477 -0.000001 0.000000 8 C -0.009311 13.309542 0.454393 -1.127387 -0.043366 0.008434 9 C -0.002861 0.454393 7.313773 -0.696369 0.456279 -0.195454 10 C 0.001477 -1.127387 -0.696369 6.294830 -0.205562 0.169669 11 O -0.000001 -0.043366 0.456279 -0.205562 8.044311 0.231801 12 H 0.000000 0.008434 -0.195454 0.169669 0.231801 0.453605 13 O -0.000164 -0.003087 -0.209062 0.353893 -0.081909 0.025629 14 H 0.000082 -0.023902 0.344146 -0.015108 0.012725 -0.001171 15 H 0.007266 0.500211 -0.010457 -0.033592 0.000463 -0.000100 16 H -0.000463 -0.029849 0.000775 0.000817 -0.000125 0.000000 17 H 0.000096 -0.007214 0.002213 0.000117 0.000001 0.000000 18 H -0.000397 0.000210 0.000051 0.000007 0.000000 0.000000 19 H -0.006095 0.004303 0.000132 -0.000038 0.000000 0.000000 13 14 15 16 17 18 1 C 0.004387 0.004605 0.007680 -0.005278 0.022062 -0.072233 2 C -0.000370 -0.001769 -0.001009 0.021273 -0.070718 0.434750 3 C 0.002747 0.021547 0.006597 -0.097658 0.387890 -0.074744 4 C 0.006167 0.024614 -0.000288 0.436825 -0.020445 0.026306 5 C 0.206834 -0.029732 -0.165703 -0.022929 0.032009 -0.004064 6 C -0.002561 -0.013604 0.008746 0.020675 -0.008283 0.027053 7 H -0.000164 0.000082 0.007266 -0.000463 0.000096 -0.000397 8 C -0.003087 -0.023902 0.500211 -0.029849 -0.007214 0.000210 9 C -0.209062 0.344146 -0.010457 0.000775 0.002213 0.000051 10 C 0.353893 -0.015108 -0.033592 0.000817 0.000117 0.000007 11 O -0.081909 0.012725 0.000463 -0.000125 0.000001 0.000000 12 H 0.025629 -0.001171 -0.000100 0.000000 0.000000 0.000000 13 O 8.196714 0.002415 0.008131 0.000063 0.000000 0.000000 14 H 0.002415 0.570707 0.007398 0.003089 0.000040 -0.000001 15 H 0.008131 0.007398 0.533734 -0.000223 0.000025 -0.000002 16 H 0.000063 0.003089 -0.000223 0.593604 -0.006413 -0.000411 17 H 0.000000 0.000040 0.000025 -0.006413 0.585263 -0.005522 18 H 0.000000 -0.000001 -0.000002 -0.000411 -0.005522 0.584232 19 H 0.000001 0.000000 -0.000052 0.000110 -0.000404 -0.005649 19 1 C 0.398974 2 C -0.066703 3 C 0.019704 4 C -0.008794 5 C 0.014360 6 C -0.024230 7 H -0.006095 8 C 0.004303 9 C 0.000132 10 C -0.000038 11 O 0.000000 12 H 0.000000 13 O 0.000001 14 H 0.000000 15 H -0.000052 16 H 0.000110 17 H -0.000404 18 H -0.005649 19 H 0.584433 Mulliken charges: 1 1 C -0.214692 2 C -0.035089 3 C -0.394780 4 C -0.389516 5 C 1.215326 6 C -0.126741 7 H 0.094078 8 C -0.212015 9 C -0.499103 10 C 0.605573 11 O -0.411521 12 H 0.297450 13 O -0.509828 14 H 0.093920 15 H 0.131175 16 H 0.086118 17 H 0.089285 18 H 0.090414 19 H 0.089949 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.124743 2 C 0.055325 3 C -0.305496 4 C -0.303398 5 C 1.215326 6 C -0.032663 8 C -0.080840 9 C -0.405183 10 C 0.605573 11 O -0.114071 13 O -0.509828 Electronic spatial extent (au): = 2462.0304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4668 Y= -2.6085 Z= 0.0000 Tot= 2.6499 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.9041 YY= -64.0783 ZZ= -68.1371 XY= 4.0740 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4691 YY= -1.7051 ZZ= -5.7640 XY= 4.0740 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.3345 YYY= -26.0302 ZZZ= 0.0000 XYY= 18.0317 XXY= 22.5356 XXZ= 0.0000 XZZ= 10.9143 YZZ= 14.3334 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1237.3732 YYYY= -1790.1024 ZZZZ= -76.7113 XXXY= -431.0567 XXXZ= 0.0000 YYYX= -440.9518 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -373.1843 XXZZ= -256.0035 YYZZ= -334.6845 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -197.9383 N-N= 5.290262218228D+02 E-N=-2.220558235888D+03 KE= 4.964171114969D+02 Symmetry A' KE= 4.794390530124D+02 Symmetry A" KE= 1.697805848452D+01 B after Tr= -0.000670 0.000000 -0.002599 Rot= 1.000000 0.000000 0.000242 0.000000 Ang= 0.03 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 C,8,B8,5,A7,6,D6,0 C,9,B9,8,A8,5,D7,0 O,10,B10,9,A9,8,D8,0 H,11,B11,10,A10,9,D9,0 O,10,B12,9,A11,8,D10,0 H,9,B13,8,A12,5,D11,0 H,8,B14,5,A13,6,D12,0 H,4,B15,5,A14,6,D13,0 H,3,B16,4,A15,5,D14,0 H,2,B17,1,A16,6,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.39014217 B2=1.3944708 B3=1.38555167 B4=1.40377222 B5=1.38897146 B6=1.08418899 B7=1.46000183 B8=1.33992101 B9=1.4706862 B10=1.36101963 B11=0.96963737 B12=1.20980058 B13=1.08206625 B14=1.08668425 B15=1.08284501 B16=1.08346925 B17=1.08340674 B18=1.08332684 A1=119.71984957 A2=120.33385535 A3=120.70135369 A4=119.9371588 A5=119.84139393 A6=118.52765891 A7=127.7479983 A8=120.25480442 A9=111.36796579 A10=106.4424192 A11=126.66952948 A12=123.16086878 A13=115.90515228 A14=120.01885501 A15=119.72961326 A16=120.20231574 A17=120.18086544 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=180. D10=0. D11=0. D12=0. D13=180. D14=180. D15=180. D16=180. 1\1\GINC-COMPUTE-0-13\FOpt\RB3LYP\6-311+G(2d,p)\C9H8O2\ZDANOVSKAIA\19- May-2017\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\1. tran s-cinnamic acid\\0,1\C,0.0048226639,0.,0.0011481888\C,-0.0002280233,0. ,1.3912811855\C,1.2082941141,0.,2.0869988408\C,2.4113708858,0.,1.39971 4531\C,2.4349692671,0.,-0.0038593263\C,1.2109786939,0.,-0.6876401398\H ,1.2131056674,0.,-1.7718270389\C,3.6692915079,0.,-0.7836374765\C,4.928 6490431,0.,-0.3260274873\C,6.0589525078,0.,-1.2669483075\O,7.250977621 5,0.,-0.6100993534\H,7.940180751,0.,-1.2921519009\O,5.9933982463,0.,-2 .4749715162\H,5.1755808278,0.,0.72748666\H,3.5485871922,0.,-1.86359726 1\H,3.3397245855,0.,1.9571306462\H,1.2084551034,0.,3.170468082\H,-0.93 85411151,0.,1.9328887128\H,-0.9296664504,0.,-0.5468729234\\Version=EM6 4L-G09RevD.01\State=1-A'\HF=-498.384309\RMSD=4.304e-09\RMSF=2.658e-05\ Dipole=-0.6658798,0.,0.8022135\Quadrupole=6.4931795,-4.2853595,-2.2078 199,0.,1.370499,0.\PG=CS [SG(C9H8O2)]\\@ HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS Job cpu time: 0 days 0 hours 47 minutes 17.3 seconds. File lengths (MBytes): RWF= 73 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Fri May 19 21:20:25 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/124479/Gau-6667.chk" ---------------------- 1. trans-cinnamic acid ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0047508176,0.,-0.0004552785 C,0,-0.0002998696,0.,1.3896777182 C,0,1.2082222678,0.,2.0853953735 C,0,2.4112990395,0.,1.3981110636 C,0,2.4348974208,0.,-0.0054627937 C,0,1.2109068476,0.,-0.6892436071 H,0,1.2130338211,0.,-1.7734305062 C,0,3.6692196617,0.,-0.7852409439 C,0,4.9285771968,0.,-0.3276309546 C,0,6.0588806615,0.,-1.2685517748 O,0,7.2509057752,0.,-0.6117028207 H,0,7.9401089047,0.,-1.2937553683 O,0,5.9933264,0.,-2.4765749835 H,0,5.1755089815,0.,0.7258831927 H,0,3.548515346,0.,-1.8652007283 H,0,3.3396527393,0.,1.9555271789 H,0,1.2083832571,0.,3.1688646146 H,0,-0.9386129614,0.,1.9312852455 H,0,-0.9297382966,0.,-0.5484763908 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3901 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.389 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0833 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3945 calculate D2E/DX2 analytically ! ! R5 R(2,18) 1.0834 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3856 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.0835 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4038 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.0828 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.402 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.46 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0842 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3399 calculate D2E/DX2 analytically ! ! R14 R(8,15) 1.0867 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.4707 calculate D2E/DX2 analytically ! ! R16 R(9,14) 1.0821 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.361 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.2098 calculate D2E/DX2 analytically ! ! R19 R(11,12) 0.9696 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9372 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 120.1809 calculate D2E/DX2 analytically ! ! A3 A(6,1,19) 119.882 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.7198 calculate D2E/DX2 analytically ! ! A5 A(1,2,18) 120.2023 calculate D2E/DX2 analytically ! ! A6 A(3,2,18) 120.0778 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.3339 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 119.9365 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 119.7296 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.7014 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 119.2798 calculate D2E/DX2 analytically ! ! A12 A(5,4,16) 120.0189 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.2266 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 123.2457 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 118.5277 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.0812 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.8414 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.0775 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 127.748 calculate D2E/DX2 analytically ! ! A20 A(5,8,15) 115.9052 calculate D2E/DX2 analytically ! ! A21 A(9,8,15) 116.3468 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 120.2548 calculate D2E/DX2 analytically ! ! A23 A(8,9,14) 123.1609 calculate D2E/DX2 analytically ! ! A24 A(10,9,14) 116.5843 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 111.368 calculate D2E/DX2 analytically ! ! A26 A(9,10,13) 126.6695 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 121.9625 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 106.4424 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,18) 180.0 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,18) 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(19,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(19,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 180.0 calculate D2E/DX2 analytically ! ! D11 D(18,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(18,2,3,17) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,16) 180.0 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,16) 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(16,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(16,4,5,8) 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) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,15) 180.0 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) 180.0 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,15) 0.0 calculate D2E/DX2 analytically ! ! D29 D(5,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D30 D(5,8,9,14) 0.0 calculate D2E/DX2 analytically ! ! D31 D(15,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D32 D(15,8,9,14) 180.0 calculate D2E/DX2 analytically ! ! D33 D(8,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D34 D(8,9,10,13) 0.0 calculate D2E/DX2 analytically ! ! D35 D(14,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D36 D(14,9,10,13) 180.0 calculate D2E/DX2 analytically ! ! D37 D(9,10,11,12) 180.0 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,12) 0.0 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 0.004751 0.000000 -0.000455 2 6 0 -0.000300 0.000000 1.389678 3 6 0 1.208222 0.000000 2.085395 4 6 0 2.411299 0.000000 1.398111 5 6 0 2.434897 0.000000 -0.005463 6 6 0 1.210907 0.000000 -0.689244 7 1 0 1.213034 0.000000 -1.773431 8 6 0 3.669220 0.000000 -0.785241 9 6 0 4.928577 0.000000 -0.327631 10 6 0 6.058881 0.000000 -1.268552 11 8 0 7.250906 0.000000 -0.611703 12 1 0 7.940109 0.000000 -1.293755 13 8 0 5.993326 0.000000 -2.476575 14 1 0 5.175509 0.000000 0.725883 15 1 0 3.548515 0.000000 -1.865201 16 1 0 3.339653 0.000000 1.955527 17 1 0 1.208383 0.000000 3.168865 18 1 0 -0.938613 0.000000 1.931285 19 1 0 -0.929738 0.000000 -0.548476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390142 0.000000 3 C 2.408135 1.394471 0.000000 4 C 2.783426 2.411614 1.385552 0.000000 5 C 2.430152 2.806529 2.424133 1.403772 0.000000 6 C 1.388971 2.406021 2.774640 2.407902 1.402037 7 H 2.145551 3.387836 3.858829 3.390356 2.149107 8 C 3.747562 4.265635 3.781145 2.519800 1.460002 9 C 4.934684 5.219481 4.434381 3.052028 2.514405 10 C 6.185512 6.616635 5.897275 4.518400 3.837792 11 O 7.271890 7.522334 6.617278 5.240338 4.854015 12 H 8.040058 8.381581 7.532394 6.149299 5.653941 13 O 6.480294 7.132424 6.611263 5.276752 4.332299 14 H 5.221523 5.218201 4.193762 2.844775 2.836515 15 H 4.004440 4.815426 4.591751 3.455787 2.167665 16 H 3.866192 3.387546 2.135383 1.082845 2.159644 17 H 3.390180 2.150912 1.083469 2.140695 3.403042 18 H 2.149781 1.083407 2.152360 3.392077 3.889931 19 H 1.083327 2.149488 3.392367 3.866747 3.408172 6 7 8 9 10 6 C 0.000000 7 H 1.084189 0.000000 8 C 2.460186 2.647521 0.000000 9 C 3.735216 3.986929 1.339921 0.000000 10 C 4.882463 4.872077 2.438046 1.470686 0.000000 11 O 6.040497 6.148618 3.585888 2.339638 1.361020 12 H 6.756300 6.744155 4.301056 3.162708 1.881397 13 O 5.105496 4.831729 2.874384 2.398260 1.209801 14 H 4.209591 4.684846 2.133636 1.082066 2.181311 15 H 2.616732 2.337284 1.086684 2.066081 2.580295 16 H 3.395051 4.292742 2.760512 2.781635 4.217687 17 H 3.858109 4.942297 4.657324 5.105421 6.574039 18 H 3.389337 4.284216 5.348985 6.287020 7.694405 19 H 2.145269 2.468195 4.605049 5.862477 7.025618 11 12 13 14 15 11 O 0.000000 12 H 0.969637 0.000000 13 O 2.249279 2.277943 0.000000 14 H 2.469091 3.423734 3.305233 0.000000 15 H 3.908830 4.428616 2.520095 3.059546 0.000000 16 H 4.678522 5.632232 5.165802 2.209614 3.826432 17 H 7.127746 8.076578 7.400451 4.658996 5.551399 18 H 8.575255 9.446300 8.214683 6.231812 5.877723 19 H 8.180888 8.901103 7.186542 6.236829 4.667817 16 17 18 19 16 H 0.000000 17 H 2.452447 0.000000 18 H 4.278334 2.478144 0.000000 19 H 4.949519 4.288378 2.479778 0.000000 Stoichiometry C9H8O2 Framework group CS[SG(C9H8O2)] Deg. of freedom 35 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 -2.800877 -1.758542 0.000000 2 6 0 -2.119732 -2.970374 0.000000 3 6 0 -0.725292 -2.979633 0.000000 4 6 0 -0.017612 -1.788440 0.000000 5 6 0 -0.689249 -0.555768 0.000000 6 6 0 -2.091260 -0.564522 0.000000 7 1 0 -2.624072 0.379711 0.000000 8 6 0 0.000000 0.731299 0.000000 9 6 0 1.321242 0.954250 0.000000 10 6 0 1.840534 2.330206 0.000000 11 8 0 3.201455 2.346625 0.000000 12 1 0 3.464673 3.279852 0.000000 13 8 0 1.187773 3.348793 0.000000 14 1 0 2.055596 0.159523 0.000000 15 1 0 -0.637584 1.611281 0.000000 16 1 0 1.064894 -1.815547 0.000000 17 1 0 -0.190843 -3.922114 0.000000 18 1 0 -2.668922 -3.904269 0.000000 19 1 0 -3.884087 -1.742633 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7030287 0.4734632 0.4197896 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 271 symmetry adapted cartesian basis functions of A' symmetry. There are 96 symmetry adapted cartesian basis functions of A" symmetry. There are 249 symmetry adapted basis functions of A' symmetry. There are 96 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 529.0262218228 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 345 RedAO= T EigKep= 1.21D-06 NBF= 249 96 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 249 96 Initial guess from the checkpoint file: "/scratch/webmo-13362/124479/Gau-6667.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") 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') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (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(RB3LYP) = -498.384309048 A.U. after 1 cycles NFock= 1 Conv=0.73D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 345 NBasis= 345 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 345 NOA= 39 NOB= 39 NVA= 306 NVB= 306 **** Warning!!: The largest alpha MO coefficient is 0.22921576D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.99D-14 1.67D-09 XBig12= 2.17D+02 9.10D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.99D-14 1.67D-09 XBig12= 4.54D+01 1.23D+00. 57 vectors produced by pass 2 Test12= 1.99D-14 1.67D-09 XBig12= 6.54D-01 1.10D-01. 57 vectors produced by pass 3 Test12= 1.99D-14 1.67D-09 XBig12= 2.36D-03 5.24D-03. 57 vectors produced by pass 4 Test12= 1.99D-14 1.67D-09 XBig12= 4.91D-06 1.97D-04. 53 vectors produced by pass 5 Test12= 1.99D-14 1.67D-09 XBig12= 7.83D-09 9.30D-06. 23 vectors produced by pass 6 Test12= 1.99D-14 1.67D-09 XBig12= 1.77D-11 7.67D-07. 19 vectors produced by pass 7 Test12= 1.99D-14 1.67D-09 XBig12= 2.90D-12 1.84D-07. 16 vectors produced by pass 8 Test12= 1.99D-14 1.67D-09 XBig12= 3.74D-13 8.74D-08. 9 vectors produced by pass 9 Test12= 1.99D-14 1.67D-09 XBig12= 2.77D-15 5.87D-09. 6 vectors produced by pass 10 Test12= 1.99D-14 1.67D-09 XBig12= 1.11D-15 3.73D-09. 6 vectors produced by pass 11 Test12= 1.99D-14 1.67D-09 XBig12= 2.12D-15 5.36D-09. 6 vectors produced by pass 12 Test12= 1.99D-14 1.67D-09 XBig12= 6.99D-15 8.69D-09. 4 vectors produced by pass 13 Test12= 1.99D-14 1.67D-09 XBig12= 2.21D-15 6.33D-09. 4 vectors produced by pass 14 Test12= 1.99D-14 1.67D-09 XBig12= 1.81D-15 3.99D-09. 4 vectors produced by pass 15 Test12= 1.99D-14 1.67D-09 XBig12= 3.56D-15 6.97D-09. 4 vectors produced by pass 16 Test12= 1.99D-14 1.67D-09 XBig12= 2.10D-15 5.08D-09. 4 vectors produced by pass 17 Test12= 1.99D-14 1.67D-09 XBig12= 1.75D-15 6.13D-09. 3 vectors produced by pass 18 Test12= 1.99D-14 1.67D-09 XBig12= 1.32D-15 3.63D-09. 3 vectors produced by pass 19 Test12= 1.99D-14 1.67D-09 XBig12= 2.21D-15 6.13D-09. 2 vectors produced by pass 20 Test12= 1.99D-14 1.67D-09 XBig12= 8.39D-16 3.31D-09. 1 vectors produced by pass 21 Test12= 1.99D-14 1.67D-09 XBig12= 2.27D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 452 with 60 vectors. Isotropic polarizability for W= 0.000000 125.21 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") 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') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (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 -- -19.17343 -19.11279 -10.30755 -10.20464 -10.20244 Alpha occ. eigenvalues -- -10.19269 -10.19257 -10.19237 -10.19082 -10.19055 Alpha occ. eigenvalues -- -10.19008 -1.11136 -1.02148 -0.88263 -0.82137 Alpha occ. eigenvalues -- -0.76853 -0.76241 -0.68159 -0.63108 -0.61836 Alpha occ. eigenvalues -- -0.56746 -0.53747 -0.51437 -0.49252 -0.47453 Alpha occ. eigenvalues -- -0.47037 -0.45458 -0.44259 -0.44083 -0.41587 Alpha occ. eigenvalues -- -0.39718 -0.39461 -0.36947 -0.36009 -0.33494 Alpha occ. eigenvalues -- -0.31939 -0.28863 -0.27530 -0.25094 Alpha virt. eigenvalues -- -0.08366 -0.03064 -0.00361 -0.00149 0.00465 Alpha virt. eigenvalues -- 0.01313 0.02394 0.03502 0.04406 0.04757 Alpha virt. eigenvalues -- 0.05525 0.05839 0.06506 0.06869 0.07440 Alpha virt. eigenvalues -- 0.08669 0.08677 0.09319 0.10187 0.11533 Alpha virt. eigenvalues -- 0.11836 0.12864 0.13679 0.13851 0.14337 Alpha virt. eigenvalues -- 0.14988 0.15087 0.15913 0.16042 0.16601 Alpha virt. eigenvalues -- 0.16641 0.17651 0.17927 0.18585 0.19148 Alpha virt. eigenvalues -- 0.19532 0.19614 0.19666 0.21231 0.22093 Alpha virt. eigenvalues -- 0.22367 0.22828 0.23043 0.24227 0.24650 Alpha virt. eigenvalues -- 0.25501 0.25787 0.27005 0.27502 0.28094 Alpha virt. eigenvalues -- 0.28860 0.29301 0.29872 0.30294 0.31200 Alpha virt. eigenvalues -- 0.31673 0.32893 0.33753 0.34306 0.35736 Alpha virt. eigenvalues -- 0.36880 0.37614 0.41149 0.42903 0.44749 Alpha virt. eigenvalues -- 0.45082 0.45262 0.48550 0.49701 0.49854 Alpha virt. eigenvalues -- 0.50604 0.51156 0.51639 0.52131 0.52663 Alpha virt. eigenvalues -- 0.52952 0.54021 0.54030 0.54584 0.56271 Alpha virt. eigenvalues -- 0.57071 0.58858 0.59216 0.60067 0.60241 Alpha virt. eigenvalues -- 0.61765 0.62614 0.62965 0.63239 0.64850 Alpha virt. eigenvalues -- 0.66700 0.67104 0.67790 0.69266 0.70157 Alpha virt. eigenvalues -- 0.70602 0.71229 0.73484 0.74774 0.75407 Alpha virt. eigenvalues -- 0.76467 0.77085 0.78391 0.78813 0.79517 Alpha virt. eigenvalues -- 0.80574 0.81857 0.81984 0.82328 0.83477 Alpha virt. eigenvalues -- 0.83997 0.84174 0.85411 0.88301 0.89827 Alpha virt. eigenvalues -- 0.91241 0.93973 0.94605 1.00000 1.00055 Alpha virt. eigenvalues -- 1.01627 1.03199 1.04720 1.07017 1.08899 Alpha virt. eigenvalues -- 1.09168 1.11564 1.11683 1.12150 1.14945 Alpha virt. eigenvalues -- 1.16186 1.16957 1.17384 1.20469 1.21198 Alpha virt. eigenvalues -- 1.22099 1.23289 1.24129 1.28482 1.30604 Alpha virt. eigenvalues -- 1.30812 1.31710 1.33030 1.33255 1.33484 Alpha virt. eigenvalues -- 1.35189 1.35992 1.37311 1.39072 1.45111 Alpha virt. eigenvalues -- 1.47201 1.48425 1.50951 1.52094 1.53652 Alpha virt. eigenvalues -- 1.55437 1.56554 1.57185 1.59030 1.60413 Alpha virt. eigenvalues -- 1.60985 1.64747 1.66037 1.70337 1.71754 Alpha virt. eigenvalues -- 1.74968 1.75882 1.76893 1.79926 1.83241 Alpha virt. eigenvalues -- 1.86771 1.88047 1.91763 1.93124 1.94733 Alpha virt. eigenvalues -- 1.97848 2.00240 2.08683 2.10250 2.14257 Alpha virt. eigenvalues -- 2.17696 2.21246 2.21908 2.26227 2.31342 Alpha virt. eigenvalues -- 2.32916 2.33952 2.39273 2.50002 2.53667 Alpha virt. eigenvalues -- 2.57195 2.60663 2.62509 2.62697 2.65844 Alpha virt. eigenvalues -- 2.66389 2.68681 2.72136 2.73226 2.73481 Alpha virt. eigenvalues -- 2.75193 2.75721 2.76389 2.80125 2.82371 Alpha virt. eigenvalues -- 2.82683 2.82862 2.84780 2.86083 2.91000 Alpha virt. eigenvalues -- 2.92113 2.95108 2.96991 2.99816 3.05288 Alpha virt. eigenvalues -- 3.08581 3.08996 3.10911 3.11712 3.12175 Alpha virt. eigenvalues -- 3.18017 3.18125 3.21746 3.22591 3.24222 Alpha virt. eigenvalues -- 3.27787 3.28415 3.28638 3.29620 3.32137 Alpha virt. eigenvalues -- 3.34079 3.34446 3.35283 3.38206 3.42618 Alpha virt. eigenvalues -- 3.43424 3.44930 3.45688 3.47706 3.51206 Alpha virt. eigenvalues -- 3.51239 3.54565 3.55089 3.56040 3.58254 Alpha virt. eigenvalues -- 3.59939 3.61241 3.61533 3.61539 3.67756 Alpha virt. eigenvalues -- 3.68561 3.70018 3.70233 3.72077 3.74131 Alpha virt. eigenvalues -- 3.75506 3.75545 3.77786 3.83342 3.83602 Alpha virt. eigenvalues -- 3.86159 3.88898 3.91350 3.93280 3.95169 Alpha virt. eigenvalues -- 3.96401 4.00413 4.05660 4.11772 4.14968 Alpha virt. eigenvalues -- 4.24712 4.40516 4.53218 4.56726 4.64880 Alpha virt. eigenvalues -- 4.78073 4.80918 4.95986 5.05068 5.08836 Alpha virt. eigenvalues -- 5.24448 5.28662 5.50374 5.83738 6.11376 Alpha virt. eigenvalues -- 6.75254 6.80382 6.87742 6.94876 7.00948 Alpha virt. eigenvalues -- 7.07912 7.15219 7.23529 7.30280 7.37938 Alpha virt. eigenvalues -- 23.66194 23.85959 23.98889 24.01837 24.03897 Alpha virt. eigenvalues -- 24.06045 24.12051 24.14004 24.23068 49.93284 Alpha virt. eigenvalues -- 50.03212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.193459 0.305706 0.269274 0.048889 1.591993 -1.111869 2 C 0.305706 5.084577 0.239874 0.183343 -0.413905 0.257995 3 C 0.269274 0.239874 7.524369 -1.541169 -0.329483 -0.311635 4 C 0.048889 0.183343 -1.541169 7.731162 1.507612 -1.146143 5 C 1.591993 -0.413905 -0.329483 1.507612 13.690372 -3.411395 6 C -1.111869 0.257995 -0.311635 -1.146143 -3.411395 8.776918 7 H -0.044988 0.027385 -0.009455 0.007824 -0.082774 0.444477 8 C -1.390116 0.050386 0.486938 -1.515928 -7.908218 3.455975 9 C -0.038608 -0.016724 -0.077244 0.563709 -0.807346 -0.582243 10 C 0.030483 0.001124 -0.126366 0.068503 0.926289 -0.248359 11 O 0.000190 -0.000127 0.004165 0.020830 -0.023609 -0.004543 12 H 0.000081 0.000002 -0.000572 -0.003504 0.014363 -0.000232 13 O 0.004387 -0.000370 0.002747 0.006167 0.206834 -0.002561 14 H 0.004605 -0.001769 0.021547 0.024614 -0.029732 -0.013604 15 H 0.007680 -0.001009 0.006597 -0.000288 -0.165703 0.008746 16 H -0.005278 0.021273 -0.097658 0.436825 -0.022929 0.020675 17 H 0.022062 -0.070718 0.387890 -0.020445 0.032009 -0.008283 18 H -0.072233 0.434750 -0.074744 0.026306 -0.004064 0.027053 19 H 0.398974 -0.066703 0.019704 -0.008794 0.014360 -0.024230 7 8 9 10 11 12 1 C -0.044988 -1.390116 -0.038608 0.030483 0.000190 0.000081 2 C 0.027385 0.050386 -0.016724 0.001124 -0.000127 0.000002 3 C -0.009455 0.486938 -0.077244 -0.126366 0.004165 -0.000572 4 C 0.007824 -1.515928 0.563709 0.068503 0.020830 -0.003504 5 C -0.082774 -7.908218 -0.807346 0.926289 -0.023609 0.014363 6 C 0.444477 3.455975 -0.582243 -0.248359 -0.004543 -0.000232 7 H 0.573825 -0.009311 -0.002861 0.001477 -0.000001 0.000000 8 C -0.009311 13.309544 0.454393 -1.127387 -0.043366 0.008434 9 C -0.002861 0.454393 7.313773 -0.696370 0.456279 -0.195454 10 C 0.001477 -1.127387 -0.696370 6.294830 -0.205562 0.169669 11 O -0.000001 -0.043366 0.456279 -0.205562 8.044311 0.231801 12 H 0.000000 0.008434 -0.195454 0.169669 0.231801 0.453605 13 O -0.000164 -0.003087 -0.209062 0.353893 -0.081909 0.025629 14 H 0.000082 -0.023902 0.344146 -0.015108 0.012725 -0.001171 15 H 0.007266 0.500211 -0.010457 -0.033592 0.000463 -0.000100 16 H -0.000463 -0.029849 0.000775 0.000817 -0.000125 0.000000 17 H 0.000096 -0.007214 0.002213 0.000117 0.000001 0.000000 18 H -0.000397 0.000210 0.000051 0.000007 0.000000 0.000000 19 H -0.006095 0.004303 0.000132 -0.000038 0.000000 0.000000 13 14 15 16 17 18 1 C 0.004387 0.004605 0.007680 -0.005278 0.022062 -0.072233 2 C -0.000370 -0.001769 -0.001009 0.021273 -0.070718 0.434750 3 C 0.002747 0.021547 0.006597 -0.097658 0.387890 -0.074744 4 C 0.006167 0.024614 -0.000288 0.436825 -0.020445 0.026306 5 C 0.206834 -0.029732 -0.165703 -0.022929 0.032009 -0.004064 6 C -0.002561 -0.013604 0.008746 0.020675 -0.008283 0.027053 7 H -0.000164 0.000082 0.007266 -0.000463 0.000096 -0.000397 8 C -0.003087 -0.023902 0.500211 -0.029849 -0.007214 0.000210 9 C -0.209062 0.344146 -0.010457 0.000775 0.002213 0.000051 10 C 0.353893 -0.015108 -0.033592 0.000817 0.000117 0.000007 11 O -0.081909 0.012725 0.000463 -0.000125 0.000001 0.000000 12 H 0.025629 -0.001171 -0.000100 0.000000 0.000000 0.000000 13 O 8.196714 0.002415 0.008131 0.000063 0.000000 0.000000 14 H 0.002415 0.570707 0.007398 0.003089 0.000040 -0.000001 15 H 0.008131 0.007398 0.533734 -0.000223 0.000025 -0.000002 16 H 0.000063 0.003089 -0.000223 0.593604 -0.006413 -0.000411 17 H 0.000000 0.000040 0.000025 -0.006413 0.585263 -0.005522 18 H 0.000000 -0.000001 -0.000002 -0.000411 -0.005522 0.584232 19 H 0.000001 0.000000 -0.000052 0.000110 -0.000404 -0.005649 19 1 C 0.398974 2 C -0.066703 3 C 0.019704 4 C -0.008794 5 C 0.014360 6 C -0.024230 7 H -0.006095 8 C 0.004303 9 C 0.000132 10 C -0.000038 11 O 0.000000 12 H 0.000000 13 O 0.000001 14 H 0.000000 15 H -0.000052 16 H 0.000110 17 H -0.000404 18 H -0.005649 19 H 0.584433 Mulliken charges: 1 1 C -0.214692 2 C -0.035089 3 C -0.394780 4 C -0.389516 5 C 1.215326 6 C -0.126742 7 H 0.094078 8 C -0.212016 9 C -0.499103 10 C 0.605573 11 O -0.411521 12 H 0.297450 13 O -0.509828 14 H 0.093920 15 H 0.131175 16 H 0.086118 17 H 0.089285 18 H 0.090414 19 H 0.089949 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.124743 2 C 0.055325 3 C -0.305496 4 C -0.303398 5 C 1.215326 6 C -0.032663 8 C -0.080840 9 C -0.405183 10 C 0.605573 11 O -0.114071 13 O -0.509828 APT charges: 1 1 C -0.043414 2 C -0.031168 3 C -0.065191 4 C -0.027794 5 C -0.110462 6 C -0.010960 7 H 0.043271 8 C 0.362759 9 C -0.520757 10 C 1.535589 11 O -0.830066 12 H 0.306377 13 O -0.861359 14 H 0.051026 15 H 0.056667 16 H 0.044026 17 H 0.031735 18 H 0.037135 19 H 0.032585 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010829 2 C 0.005967 3 C -0.033456 4 C 0.016232 5 C -0.110462 6 C 0.032311 8 C 0.419426 9 C -0.469731 10 C 1.535589 11 O -0.523688 13 O -0.861359 Electronic spatial extent (au): = 2462.0304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4668 Y= -2.6085 Z= 0.0000 Tot= 2.6499 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.9041 YY= -64.0783 ZZ= -68.1371 XY= 4.0740 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4691 YY= -1.7051 ZZ= -5.7640 XY= 4.0740 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.3345 YYY= -26.0301 ZZZ= 0.0000 XYY= 18.0317 XXY= 22.5356 XXZ= 0.0000 XZZ= 10.9143 YZZ= 14.3334 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1237.3732 YYYY= -1790.1025 ZZZZ= -76.7113 XXXY= -431.0566 XXXZ= 0.0000 YYYX= -440.9518 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -373.1843 XXZZ= -256.0035 YYZZ= -334.6845 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -197.9383 N-N= 5.290262218228D+02 E-N=-2.220558236294D+03 KE= 4.964171118988D+02 Symmetry A' KE= 4.794390532948D+02 Symmetry A" KE= 1.697805860409D+01 Exact polarizability: 151.503 42.369 160.963 0.000 0.000 63.165 Approx polarizability: 243.000 44.835 238.859 0.000 0.000 98.907 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 --- -0.0003 0.0003 0.0005 3.9095 6.8416 10.7740 Low frequencies --- 32.9717 86.2820 103.8309 Diagonal vibrational polarizability: 18.0526161 11.8006124 39.3397614 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 -- 32.9608 86.2804 103.8287 Red. masses -- 5.2727 5.5754 5.4121 Frc consts -- 0.0034 0.0245 0.0344 IR Inten -- 0.9574 0.0061 0.2340 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.21 0.00 0.00 0.10 0.01 -0.15 0.00 2 6 0.00 0.00 -0.08 0.00 0.00 0.26 0.15 -0.07 0.00 3 6 0.00 0.00 0.15 0.00 0.00 0.13 0.15 0.08 0.00 4 6 0.00 0.00 0.22 0.00 0.00 -0.12 0.00 0.16 0.00 5 6 0.00 0.00 0.07 0.00 0.00 -0.24 -0.13 0.09 0.00 6 6 0.00 0.00 -0.13 0.00 0.00 -0.16 -0.12 -0.06 0.00 7 1 0.00 0.00 -0.23 0.00 0.00 -0.26 -0.23 -0.12 0.00 8 6 0.00 0.00 0.11 0.00 0.00 -0.28 -0.19 0.13 0.00 9 6 0.00 0.00 -0.07 0.00 0.00 -0.19 -0.18 0.07 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.05 0.02 -0.01 0.00 11 8 0.00 0.00 -0.31 0.00 0.00 0.05 0.02 -0.26 0.00 12 1 0.00 0.00 -0.24 0.00 0.00 0.26 0.20 -0.31 0.00 13 8 0.00 0.00 0.28 0.00 0.00 0.27 0.20 0.10 0.00 14 1 0.00 0.00 -0.29 0.00 0.00 -0.21 -0.26 0.00 0.00 15 1 0.00 0.00 0.28 0.00 0.00 -0.26 -0.20 0.13 0.00 16 1 0.00 0.00 0.41 0.00 0.00 -0.19 0.01 0.27 0.00 17 1 0.00 0.00 0.27 0.00 0.00 0.25 0.26 0.14 0.00 18 1 0.00 0.00 -0.13 0.00 0.00 0.49 0.25 -0.13 0.00 19 1 0.00 0.00 -0.37 0.00 0.00 0.18 0.01 -0.27 0.00 4 5 6 A" A' A" Frequencies -- 134.2488 238.9460 276.3471 Red. masses -- 2.8662 7.5295 2.9916 Frc consts -- 0.0304 0.2533 0.1346 IR Inten -- 0.8803 1.1555 0.1128 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.05 0.06 0.00 0.00 0.00 0.05 2 6 0.00 0.00 0.05 0.16 0.12 0.00 0.00 0.00 -0.17 3 6 0.00 0.00 -0.01 0.16 0.20 0.00 0.00 0.00 0.01 4 6 0.00 0.00 -0.07 0.05 0.24 0.00 0.00 0.00 0.17 5 6 0.00 0.00 -0.06 -0.06 0.16 0.00 0.00 0.00 0.05 6 6 0.00 0.00 -0.06 -0.05 0.12 0.00 0.00 0.00 0.16 7 1 0.00 0.00 -0.08 -0.10 0.10 0.00 0.00 0.00 0.22 8 6 0.00 0.00 -0.06 0.02 0.05 0.00 0.00 0.00 -0.28 9 6 0.00 0.00 0.33 0.05 -0.22 0.00 0.00 0.00 -0.05 10 6 0.00 0.00 0.08 -0.03 -0.24 0.00 0.00 0.00 -0.03 11 8 0.00 0.00 -0.16 -0.05 -0.03 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.35 -0.18 0.01 0.00 0.00 0.00 0.12 13 8 0.00 0.00 0.03 -0.23 -0.37 0.00 0.00 0.00 0.07 14 1 0.00 0.00 0.71 -0.02 -0.28 0.00 0.00 0.00 0.32 15 1 0.00 0.00 -0.42 0.19 0.16 0.00 0.00 0.00 -0.66 16 1 0.00 0.00 -0.15 0.05 0.34 0.00 0.00 0.00 0.23 17 1 0.00 0.00 -0.02 0.22 0.23 0.00 0.00 0.00 -0.03 18 1 0.00 0.00 0.10 0.23 0.08 0.00 0.00 0.00 -0.41 19 1 0.00 0.00 0.04 0.05 -0.05 0.00 0.00 0.00 0.06 7 8 9 A' A" A" Frequencies -- 328.6270 409.3132 488.8100 Red. masses -- 6.1260 2.8268 2.5681 Frc consts -- 0.3898 0.2790 0.3615 IR Inten -- 1.3159 0.0005 0.6817 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.20 0.00 0.00 0.00 0.20 0.00 0.00 -0.12 2 6 0.03 0.16 0.00 0.00 0.00 0.01 0.00 0.00 0.17 3 6 0.03 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 -0.12 4 6 0.17 -0.09 0.00 0.00 0.00 0.19 0.00 0.00 -0.01 5 6 0.18 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.27 6 6 0.22 0.09 0.00 0.00 0.00 -0.21 0.00 0.00 -0.01 7 1 0.36 0.17 0.00 0.00 0.00 -0.47 0.00 0.00 -0.26 8 6 -0.06 -0.03 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 9 6 -0.13 0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 10 6 -0.19 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.09 11 8 -0.20 -0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.08 -0.38 0.00 0.00 0.00 -0.02 0.00 0.00 0.34 13 8 -0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.04 14 1 -0.09 0.08 0.00 0.00 0.00 -0.05 0.00 0.00 0.28 15 1 -0.17 -0.12 0.00 0.00 0.00 0.02 0.00 0.00 -0.33 16 1 0.17 -0.15 0.00 0.00 0.00 0.47 0.00 0.00 -0.30 17 1 -0.10 -0.08 0.00 0.00 0.00 -0.43 0.00 0.00 -0.41 18 1 -0.06 0.21 0.00 0.00 0.00 0.05 0.00 0.00 0.28 19 1 0.11 0.29 0.00 0.00 0.00 0.44 0.00 0.00 -0.38 10 11 12 A' A' A" Frequencies -- 522.0695 575.0726 587.6454 Red. masses -- 4.5657 6.0337 1.2292 Frc consts -- 0.7332 1.1757 0.2501 IR Inten -- 7.7777 58.0391 100.6534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 0.09 -0.10 0.00 0.00 0.00 0.03 2 6 0.04 -0.03 0.00 -0.14 -0.21 0.00 0.00 0.00 -0.04 3 6 0.02 0.02 0.00 -0.14 0.00 0.00 0.00 0.00 0.03 4 6 -0.09 0.07 0.00 -0.10 0.03 0.00 0.00 0.00 -0.02 5 6 -0.09 0.04 0.00 0.13 0.18 0.00 0.00 0.00 -0.04 6 6 -0.12 0.04 0.00 0.14 -0.09 0.00 0.00 0.00 -0.02 7 1 -0.19 0.00 0.00 -0.02 -0.17 0.00 0.00 0.00 0.03 8 6 0.27 -0.16 0.00 0.07 0.29 0.00 0.00 0.00 0.05 9 6 0.25 -0.05 0.00 0.08 0.18 0.00 0.00 0.00 0.05 10 6 -0.11 0.10 0.00 0.05 0.09 0.00 0.00 0.00 -0.07 11 8 -0.13 -0.16 0.00 0.08 -0.16 0.00 0.00 0.00 -0.06 12 1 0.19 -0.25 0.00 0.49 -0.27 0.00 0.00 0.00 0.97 13 8 -0.04 0.16 0.00 -0.24 -0.10 0.00 0.00 0.00 0.00 14 1 0.52 0.20 0.00 -0.01 0.10 0.00 0.00 0.00 0.13 15 1 0.43 -0.04 0.00 0.08 0.29 0.00 0.00 0.00 0.01 16 1 -0.09 0.18 0.00 -0.10 -0.18 0.00 0.00 0.00 0.04 17 1 0.10 0.07 0.00 0.00 0.07 0.00 0.00 0.00 0.10 18 1 0.07 -0.05 0.00 -0.15 -0.20 0.00 0.00 0.00 -0.04 19 1 -0.02 -0.14 0.00 0.09 0.11 0.00 0.00 0.00 0.11 13 14 15 A' A' A" Frequencies -- 635.6865 667.2904 696.1974 Red. masses -- 6.3828 4.9806 2.0149 Frc consts -- 1.5197 1.3067 0.5754 IR Inten -- 0.0086 9.7920 47.4230 Atom AN X Y Z X Y Z X Y Z 1 6 -0.35 -0.10 0.00 -0.10 0.05 0.00 0.00 0.00 0.15 2 6 -0.11 0.08 0.00 0.10 0.14 0.00 0.00 0.00 -0.09 3 6 -0.06 0.35 0.00 0.11 -0.09 0.00 0.00 0.00 0.15 4 6 0.29 0.10 0.00 0.05 -0.08 0.00 0.00 0.00 -0.08 5 6 0.11 -0.08 0.00 -0.10 -0.13 0.00 0.00 0.00 0.10 6 6 0.03 -0.30 0.00 -0.16 0.06 0.00 0.00 0.00 -0.10 7 1 0.17 -0.22 0.00 -0.05 0.12 0.00 0.00 0.00 -0.50 8 6 0.04 -0.05 0.00 -0.03 -0.11 0.00 0.00 0.00 0.04 9 6 0.04 0.00 0.00 -0.03 0.16 0.00 0.00 0.00 -0.02 10 6 0.00 0.02 0.00 0.09 0.15 0.00 0.00 0.00 -0.07 11 8 0.02 -0.02 0.00 0.25 -0.07 0.00 0.00 0.00 0.03 12 1 0.08 -0.04 0.00 0.64 -0.18 0.00 0.00 0.00 -0.17 13 8 -0.03 0.01 0.00 -0.22 -0.05 0.00 0.00 0.00 0.03 14 1 0.09 0.05 0.00 0.02 0.20 0.00 0.00 0.00 0.14 15 1 0.02 -0.06 0.00 -0.17 -0.20 0.00 0.00 0.00 -0.03 16 1 0.29 -0.04 0.00 0.05 0.11 0.00 0.00 0.00 -0.50 17 1 -0.21 0.26 0.00 -0.02 -0.16 0.00 0.00 0.00 -0.10 18 1 0.26 -0.14 0.00 0.08 0.15 0.00 0.00 0.00 -0.58 19 1 -0.35 0.04 0.00 -0.11 -0.16 0.00 0.00 0.00 -0.07 16 17 18 A" A" A" Frequencies -- 731.1404 785.3206 849.1449 Red. masses -- 1.9262 2.6847 1.2740 Frc consts -- 0.6067 0.9755 0.5412 IR Inten -- 0.7813 54.3805 0.8126 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.07 2 6 0.00 0.00 0.06 0.00 0.00 -0.13 0.00 0.00 0.00 3 6 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.07 4 6 0.00 0.00 0.05 0.00 0.00 -0.10 0.00 0.00 0.09 5 6 0.00 0.00 -0.03 0.00 0.00 0.22 0.00 0.00 -0.01 6 6 0.00 0.00 0.05 0.00 0.00 -0.08 0.00 0.00 -0.08 7 1 0.00 0.00 -0.27 0.00 0.00 -0.03 0.00 0.00 0.52 8 6 0.00 0.00 -0.09 0.00 0.00 -0.07 0.00 0.00 0.02 9 6 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 -0.02 10 6 0.00 0.00 0.22 0.00 0.00 0.22 0.00 0.00 0.03 11 8 0.00 0.00 -0.07 0.00 0.00 -0.06 0.00 0.00 -0.01 12 1 0.00 0.00 0.34 0.00 0.00 0.16 0.00 0.00 0.01 13 8 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 0.00 -0.01 14 1 0.00 0.00 -0.38 0.00 0.00 -0.13 0.00 0.00 0.05 15 1 0.00 0.00 0.23 0.00 0.00 -0.06 0.00 0.00 -0.02 16 1 0.00 0.00 -0.22 0.00 0.00 0.03 0.00 0.00 -0.51 17 1 0.00 0.00 -0.40 0.00 0.00 0.55 0.00 0.00 -0.47 18 1 0.00 0.00 -0.39 0.00 0.00 0.49 0.00 0.00 0.01 19 1 0.00 0.00 -0.42 0.00 0.00 0.51 0.00 0.00 0.47 19 20 21 A' A" A" Frequencies -- 850.7752 893.9896 934.2698 Red. masses -- 4.8436 2.0082 1.4492 Frc consts -- 2.0656 0.9456 0.7453 IR Inten -- 3.1538 14.8955 0.0435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 2 6 0.05 0.10 0.00 0.00 0.00 -0.05 0.00 0.00 0.09 3 6 0.10 -0.23 0.00 0.00 0.00 0.01 0.00 0.00 0.01 4 6 0.14 -0.16 0.00 0.00 0.00 0.02 0.00 0.00 -0.10 5 6 0.02 0.05 0.00 0.00 0.00 0.06 0.00 0.00 0.08 6 6 -0.14 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.11 7 1 -0.11 0.04 0.00 0.00 0.00 -0.13 0.00 0.00 0.56 8 6 0.07 0.32 0.00 0.00 0.00 -0.14 0.00 0.00 -0.03 9 6 0.11 0.06 0.00 0.00 0.00 0.21 0.00 0.00 0.04 10 6 0.02 -0.05 0.00 0.00 0.00 -0.14 0.00 0.00 -0.01 11 8 -0.14 -0.02 0.00 0.00 0.00 0.03 0.00 0.00 0.00 12 1 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.05 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.00 14 1 0.03 -0.02 0.00 0.00 0.00 -0.83 0.00 0.00 -0.28 15 1 0.24 0.45 0.00 0.00 0.00 0.26 0.00 0.00 -0.12 16 1 0.15 -0.16 0.00 0.00 0.00 -0.23 0.00 0.00 0.51 17 1 -0.16 -0.38 0.00 0.00 0.00 -0.03 0.00 0.00 -0.06 18 1 0.02 0.11 0.00 0.00 0.00 0.24 0.00 0.00 -0.55 19 1 -0.24 -0.24 0.00 0.00 0.00 0.17 0.00 0.00 -0.03 22 23 24 A' A" A" Frequencies -- 964.0661 980.1249 998.7842 Red. masses -- 3.7384 1.3784 1.3011 Frc consts -- 2.0471 0.7802 0.7647 IR Inten -- 14.1550 0.0141 1.2358 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.08 2 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 3 6 -0.02 0.04 0.00 0.00 0.00 -0.10 0.00 0.00 0.08 4 6 -0.04 0.03 0.00 0.00 0.00 0.09 0.00 0.00 -0.04 5 6 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 -0.03 0.03 0.00 0.00 0.00 -0.09 0.00 0.00 -0.03 7 1 -0.02 0.03 0.00 0.00 0.00 0.45 0.00 0.00 0.22 8 6 0.08 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.02 9 6 -0.01 0.38 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 6 0.06 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 8 -0.11 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.44 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.08 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.22 0.59 0.00 0.00 0.00 -0.06 0.00 0.00 -0.10 15 1 -0.21 -0.31 0.00 0.00 0.00 -0.02 0.00 0.00 -0.19 16 1 -0.04 0.12 0.00 0.00 0.00 -0.47 0.00 0.00 0.24 17 1 0.06 0.08 0.00 0.00 0.00 0.53 0.00 0.00 -0.50 18 1 0.05 -0.06 0.00 0.00 0.00 0.02 0.00 0.00 0.57 19 1 0.00 -0.03 0.00 0.00 0.00 -0.52 0.00 0.00 -0.50 25 26 27 A' A" A' Frequencies -- 1019.5949 1024.7398 1049.0684 Red. masses -- 6.2503 1.1793 2.2075 Frc consts -- 3.8283 0.7296 1.4314 IR Inten -- 3.1813 27.9011 1.2450 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.00 0.00 0.00 -0.02 0.17 -0.08 0.00 2 6 -0.20 -0.34 0.00 0.00 0.00 0.01 0.08 0.12 0.00 3 6 -0.02 0.05 0.00 0.00 0.00 -0.01 -0.16 0.12 0.00 4 6 0.39 -0.02 0.00 0.00 0.00 0.01 0.04 -0.08 0.00 5 6 0.00 0.01 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.00 6 6 -0.20 0.35 0.00 0.00 0.00 0.03 -0.09 0.00 0.00 7 1 -0.25 0.34 0.00 0.00 0.00 -0.15 -0.37 -0.16 0.00 8 6 -0.01 -0.03 0.00 0.00 0.00 0.11 0.00 0.02 0.00 9 6 -0.02 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 0.00 10 6 -0.02 -0.01 0.00 0.00 0.00 0.02 0.01 0.00 0.00 11 8 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 13 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.02 0.00 0.00 0.00 -0.48 -0.01 -0.01 0.00 15 1 0.02 -0.01 0.00 0.00 0.00 -0.84 0.01 0.03 0.00 16 1 0.40 -0.12 0.00 0.00 0.00 -0.11 0.03 -0.44 0.00 17 1 0.01 0.05 0.00 0.00 0.00 0.09 -0.50 -0.06 0.00 18 1 -0.21 -0.35 0.00 0.00 0.00 -0.07 0.10 0.12 0.00 19 1 0.04 -0.01 0.00 0.00 0.00 0.10 0.18 -0.47 0.00 28 29 30 A' A' A' Frequencies -- 1104.3308 1134.5144 1186.1409 Red. masses -- 1.6124 2.7336 1.1346 Frc consts -- 1.1585 2.0730 0.9405 IR Inten -- 23.7539 558.1822 0.7558 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.02 0.00 0.04 0.02 0.00 0.00 0.06 0.00 2 6 -0.08 0.04 0.00 -0.03 -0.01 0.00 0.06 -0.04 0.00 3 6 0.02 -0.06 0.00 0.01 0.01 0.00 -0.04 -0.02 0.00 4 6 0.09 0.06 0.00 0.02 0.02 0.00 0.00 0.01 0.00 5 6 -0.07 0.01 0.00 -0.05 -0.07 0.00 -0.01 -0.01 0.00 6 6 -0.01 -0.11 0.00 -0.01 -0.02 0.00 -0.02 -0.01 0.00 7 1 -0.33 -0.30 0.00 -0.01 -0.02 0.00 -0.16 -0.09 0.00 8 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 9 6 0.01 0.01 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 10 6 -0.02 -0.02 0.00 0.24 0.12 0.00 0.00 0.00 0.00 11 8 0.02 0.00 0.00 -0.22 0.04 0.00 0.00 0.00 0.00 12 1 -0.08 0.03 0.00 0.69 -0.23 0.00 0.01 0.00 0.00 13 8 0.00 0.00 0.00 0.02 -0.06 0.00 0.00 0.00 0.00 14 1 0.18 0.17 0.00 -0.34 -0.36 0.00 0.01 0.00 0.00 15 1 0.08 0.06 0.00 -0.09 -0.07 0.00 0.01 0.02 0.00 16 1 0.11 0.44 0.00 0.03 0.18 0.00 0.01 0.16 0.00 17 1 -0.18 -0.18 0.00 0.02 0.02 0.00 -0.40 -0.22 0.00 18 1 -0.49 0.29 0.00 -0.13 0.05 0.00 0.57 -0.34 0.00 19 1 0.11 0.27 0.00 0.04 0.12 0.00 0.01 0.53 0.00 31 32 33 A' A' A' Frequencies -- 1206.3667 1228.8815 1280.3515 Red. masses -- 1.1730 1.8334 1.5749 Frc consts -- 1.0058 1.6313 1.5211 IR Inten -- 8.4670 13.3604 9.8143 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 -0.06 -0.02 0.00 -0.03 -0.03 0.00 2 6 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.02 0.00 3 6 -0.04 -0.01 0.00 -0.02 -0.09 0.00 0.02 -0.03 0.00 4 6 0.01 0.04 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 5 6 -0.05 -0.05 0.00 0.16 0.13 0.00 0.02 0.13 0.00 6 6 0.05 0.03 0.00 -0.01 0.02 0.00 0.04 0.02 0.00 7 1 0.51 0.28 0.00 -0.23 -0.09 0.00 -0.07 -0.04 0.00 8 6 -0.01 0.03 0.00 0.05 -0.07 0.00 -0.07 -0.06 0.00 9 6 0.00 -0.01 0.00 -0.02 -0.01 0.00 -0.05 -0.04 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.00 11 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.06 0.00 12 1 0.02 0.00 0.00 -0.02 0.01 0.00 0.64 -0.15 0.00 13 8 0.00 0.00 0.00 -0.01 0.02 0.00 0.05 -0.05 0.00 14 1 0.10 0.09 0.00 -0.33 -0.29 0.00 0.48 0.46 0.00 15 1 0.12 0.13 0.00 -0.38 -0.41 0.00 0.05 0.03 0.00 16 1 0.01 0.49 0.00 0.01 0.24 0.00 0.00 -0.19 0.00 17 1 -0.39 -0.20 0.00 -0.31 -0.26 0.00 -0.09 -0.09 0.00 18 1 0.04 -0.04 0.00 -0.08 0.05 0.00 0.06 -0.03 0.00 19 1 0.01 -0.40 0.00 -0.07 -0.36 0.00 -0.04 -0.06 0.00 34 35 36 A' A' A' Frequencies -- 1320.4871 1349.1566 1367.4557 Red. masses -- 2.8267 1.9459 1.4344 Frc consts -- 2.9040 2.0868 1.5803 IR Inten -- 2.5308 8.7733 6.0243 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.13 0.00 0.01 -0.08 0.00 -0.01 -0.01 0.00 2 6 -0.08 0.06 0.00 -0.10 0.05 0.00 -0.07 0.04 0.00 3 6 0.12 0.02 0.00 0.07 0.06 0.00 0.00 0.02 0.00 4 6 0.02 -0.07 0.00 -0.02 -0.12 0.00 -0.02 -0.09 0.00 5 6 -0.14 0.19 0.00 -0.08 0.01 0.00 0.05 -0.05 0.00 6 6 0.12 0.04 0.00 0.08 0.06 0.00 0.05 0.05 0.00 7 1 0.08 0.02 0.00 -0.17 -0.07 0.00 -0.43 -0.22 0.00 8 6 0.05 -0.14 0.00 -0.05 0.08 0.00 0.05 0.00 0.00 9 6 -0.09 0.06 0.00 0.12 -0.04 0.00 -0.06 0.03 0.00 10 6 0.09 0.04 0.00 0.01 0.00 0.00 -0.06 -0.03 0.00 11 8 0.00 -0.03 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 12 1 -0.36 0.08 0.00 -0.11 0.02 0.00 0.20 -0.04 0.00 13 8 -0.03 0.01 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 14 1 -0.36 -0.19 0.00 0.23 0.04 0.00 -0.21 -0.09 0.00 15 1 0.47 0.16 0.00 -0.72 -0.42 0.00 0.34 0.21 0.00 16 1 0.02 -0.28 0.00 -0.01 0.26 0.00 -0.01 0.51 0.00 17 1 -0.32 -0.23 0.00 -0.01 0.01 0.00 0.24 0.16 0.00 18 1 0.10 -0.05 0.00 0.19 -0.11 0.00 0.24 -0.13 0.00 19 1 -0.01 0.21 0.00 0.01 0.03 0.00 -0.01 -0.22 0.00 37 38 39 A' A' A' Frequencies -- 1383.2628 1485.9206 1532.3320 Red. masses -- 2.1039 2.1913 2.1644 Frc consts -- 2.3719 2.8506 2.9942 IR Inten -- 137.4122 18.7669 7.6227 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.00 -0.07 -0.14 0.00 -0.04 0.13 0.00 2 6 0.00 0.00 0.00 0.10 -0.05 0.00 -0.04 -0.09 0.00 3 6 -0.04 -0.04 0.00 0.06 0.12 0.00 0.15 0.05 0.00 4 6 0.00 0.01 0.00 -0.09 -0.06 0.00 -0.06 0.10 0.00 5 6 0.09 0.01 0.00 0.14 -0.08 0.00 -0.05 -0.13 0.00 6 6 0.02 0.01 0.00 -0.02 0.10 0.00 0.12 0.02 0.00 7 1 -0.26 -0.15 0.00 -0.18 0.03 0.00 -0.38 -0.27 0.00 8 6 -0.11 -0.03 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 9 6 -0.04 -0.09 0.00 -0.05 -0.03 0.00 0.02 0.01 0.00 10 6 0.21 0.09 0.00 0.03 0.01 0.00 -0.01 0.00 0.00 11 8 -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.53 0.11 0.00 -0.04 0.01 0.00 0.01 0.00 0.00 13 8 -0.05 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.42 0.32 0.00 0.10 0.10 0.00 0.00 -0.01 0.00 15 1 0.17 0.17 0.00 0.10 0.10 0.00 0.04 0.06 0.00 16 1 0.00 0.14 0.00 -0.10 0.21 0.00 -0.08 -0.44 0.00 17 1 0.18 0.09 0.00 -0.36 -0.10 0.00 -0.42 -0.28 0.00 18 1 0.14 -0.09 0.00 -0.52 0.32 0.00 -0.10 -0.08 0.00 19 1 -0.03 -0.30 0.00 -0.07 0.49 0.00 -0.06 -0.44 0.00 40 41 42 A' A' A' Frequencies -- 1613.8684 1638.2726 1677.3260 Red. masses -- 4.9182 5.2274 5.6192 Frc consts -- 7.5473 8.2663 9.3146 IR Inten -- 13.7383 19.6569 306.2005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.13 0.00 0.07 0.25 0.00 0.00 0.08 0.00 2 6 0.30 -0.17 0.00 -0.06 -0.12 0.00 0.02 -0.04 0.00 3 6 -0.20 0.05 0.00 0.19 0.20 0.00 0.01 0.04 0.00 4 6 0.09 -0.17 0.00 -0.09 -0.28 0.00 0.02 -0.07 0.00 5 6 -0.21 0.14 0.00 0.12 0.18 0.00 -0.11 0.01 0.00 6 6 0.21 0.01 0.00 -0.21 -0.20 0.00 -0.01 -0.06 0.00 7 1 -0.23 -0.24 0.00 0.38 0.13 0.00 0.07 -0.02 0.00 8 6 -0.04 -0.04 0.00 -0.06 -0.05 0.00 0.40 0.16 0.00 9 6 0.07 0.04 0.00 0.04 0.02 0.00 -0.38 -0.17 0.00 10 6 -0.02 -0.01 0.00 0.01 -0.03 0.00 0.00 0.15 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 12 1 0.02 -0.01 0.00 0.03 -0.01 0.00 -0.14 0.05 0.00 13 8 0.00 0.00 0.00 -0.01 0.02 0.00 0.03 -0.07 0.00 14 1 -0.10 -0.12 0.00 -0.04 -0.06 0.00 0.21 0.41 0.00 15 1 -0.04 -0.04 0.00 0.07 0.05 0.00 -0.36 -0.44 0.00 16 1 0.11 0.31 0.00 -0.08 0.42 0.00 0.03 0.02 0.00 17 1 0.07 0.22 0.00 -0.34 -0.09 0.00 -0.02 0.02 0.00 18 1 -0.46 0.27 0.00 -0.09 -0.12 0.00 -0.04 -0.01 0.00 19 1 -0.17 -0.16 0.00 0.07 -0.32 0.00 0.00 -0.10 0.00 43 44 45 A' A' A' Frequencies -- 1773.7596 3148.0323 3162.9538 Red. masses -- 8.4329 1.0886 1.0860 Frc consts -- 15.6321 6.3564 6.4011 IR Inten -- 327.7379 0.3030 2.5885 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.03 -0.04 0.00 7 1 0.00 0.02 0.00 0.05 -0.10 0.00 -0.29 0.52 0.00 8 6 -0.13 -0.04 0.00 0.05 -0.07 0.00 0.00 -0.01 0.00 9 6 0.13 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 -0.30 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.48 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.21 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.14 -0.29 0.00 0.05 -0.06 0.00 0.00 0.00 0.00 15 1 0.10 0.15 0.00 -0.59 0.79 0.00 -0.06 0.08 0.00 16 1 -0.01 0.03 0.00 -0.02 0.00 0.00 0.16 0.00 0.00 17 1 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.18 0.32 0.00 18 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.22 -0.38 0.00 19 1 0.00 0.01 0.00 -0.03 0.00 0.00 0.52 -0.01 0.00 46 47 48 A' A' A' Frequencies -- 3168.3993 3177.0397 3184.9725 Red. masses -- 1.0877 1.0905 1.0936 Frc consts -- 6.4334 6.4850 6.5360 IR Inten -- 0.0479 9.8804 17.4686 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 2 6 0.01 0.03 0.00 -0.03 -0.04 0.00 0.01 0.02 0.00 3 6 0.03 -0.05 0.00 0.02 -0.02 0.00 0.01 -0.03 0.00 4 6 -0.03 0.00 0.00 -0.04 0.00 0.00 0.05 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.04 0.00 0.02 -0.03 0.00 0.01 -0.02 0.00 7 1 0.29 -0.51 0.00 -0.21 0.37 0.00 -0.12 0.22 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.05 0.05 0.00 -0.07 0.08 0.00 0.18 -0.19 0.00 15 1 0.03 -0.04 0.00 -0.03 0.04 0.00 0.01 -0.02 0.00 16 1 0.35 -0.01 0.00 0.48 -0.01 0.00 -0.61 0.01 0.00 17 1 -0.30 0.53 0.00 -0.16 0.28 0.00 -0.17 0.31 0.00 18 1 -0.18 -0.30 0.00 0.28 0.47 0.00 -0.12 -0.21 0.00 19 1 -0.16 0.01 0.00 -0.41 0.00 0.00 -0.55 0.01 0.00 49 50 51 A' A' A' Frequencies -- 3191.6997 3196.7630 3761.1414 Red. masses -- 1.0968 1.0902 1.0642 Frc consts -- 6.5830 6.5640 8.8699 IR Inten -- 7.4573 8.9470 110.0364 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.04 0.00 0.01 0.01 0.00 0.00 0.00 0.00 3 6 -0.02 0.04 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 4 6 -0.03 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.09 0.17 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.02 -0.02 0.00 -0.05 0.06 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.06 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.30 0.95 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.22 0.24 0.00 0.60 -0.66 0.00 0.00 0.00 0.00 15 1 -0.02 0.03 0.00 0.04 -0.05 0.00 0.00 0.00 0.00 16 1 0.31 0.00 0.00 0.38 -0.01 0.00 0.00 0.00 0.00 17 1 0.23 -0.41 0.00 0.09 -0.16 0.00 0.00 0.00 0.00 18 1 -0.28 -0.48 0.00 -0.05 -0.09 0.00 0.00 0.00 0.00 19 1 -0.47 0.01 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 148.05243 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 487.368953811.787994299.15693 X 0.63160 0.77529 0.00000 Y 0.77529 -0.63160 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17772 0.02272 0.02015 Rotational constants (GHZ): 3.70303 0.47346 0.41979 Zero-point vibrational energy 389610.4 (Joules/Mol) 93.11912 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 47.42 124.14 149.39 193.15 343.79 (Kelvin) 397.60 472.82 588.91 703.29 751.14 827.40 845.49 914.61 960.08 1001.67 1051.95 1129.90 1221.73 1224.07 1286.25 1344.20 1387.07 1410.18 1437.03 1466.97 1474.37 1509.37 1588.88 1632.31 1706.59 1735.69 1768.08 1842.14 1899.88 1941.13 1967.46 1990.20 2137.91 2204.68 2321.99 2357.11 2413.29 2552.04 4529.31 4550.78 4558.61 4571.05 4582.46 4592.14 4599.42 5411.44 Zero-point correction= 0.148395 (Hartree/Particle) Thermal correction to Energy= 0.157857 Thermal correction to Enthalpy= 0.158801 Thermal correction to Gibbs Free Energy= 0.112279 Sum of electronic and zero-point Energies= -498.235914 Sum of electronic and thermal Energies= -498.226452 Sum of electronic and thermal Enthalpies= -498.225508 Sum of electronic and thermal Free Energies= -498.272030 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.057 35.516 97.914 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.888 Rotational 0.889 2.981 30.458 Vibrational 97.279 29.554 26.568 Vibration 1 0.594 1.983 5.643 Vibration 2 0.601 1.959 3.743 Vibration 3 0.605 1.946 3.381 Vibration 4 0.613 1.919 2.884 Vibration 5 0.657 1.781 1.811 Vibration 6 0.678 1.717 1.556 Vibration 7 0.712 1.618 1.267 Vibration 8 0.774 1.450 0.929 Vibration 9 0.845 1.275 0.687 Vibration 10 0.877 1.201 0.605 Vibration 11 0.931 1.085 0.495 Vibration 12 0.945 1.058 0.471 Q Log10(Q) Ln(Q) Total Bot 0.226599D-51 -51.644742 -118.916412 Total V=0 0.409227D+17 16.611965 38.250462 Vib (Bot) 0.316336D-65 -65.499852 -150.818982 Vib (Bot) 1 0.628039D+01 0.797987 1.837433 Vib (Bot) 2 0.238450D+01 0.377397 0.868989 Vib (Bot) 3 0.197511D+01 0.295591 0.680624 Vib (Bot) 4 0.151692D+01 0.180963 0.416683 Vib (Bot) 5 0.821001D+00 -0.085656 -0.197231 Vib (Bot) 6 0.697060D+00 -0.156730 -0.360884 Vib (Bot) 7 0.569046D+00 -0.244853 -0.563794 Vib (Bot) 8 0.432464D+00 -0.364050 -0.838257 Vib (Bot) 9 0.339555D+00 -0.469089 -1.080118 Vib (Bot) 10 0.308594D+00 -0.510613 -1.175730 Vib (Bot) 11 0.266285D+00 -0.574653 -1.323186 Vib (Bot) 12 0.257322D+00 -0.589524 -1.357429 Vib (V=0) 0.571288D+03 2.756855 6.347893 Vib (V=0) 1 0.680027D+01 0.832526 1.916962 Vib (V=0) 2 0.293636D+01 0.467809 1.077169 Vib (V=0) 3 0.253741D+01 0.404391 0.931146 Vib (V=0) 4 0.209720D+01 0.321640 0.740604 Vib (V=0) 5 0.146127D+01 0.164731 0.379307 Vib (V=0) 6 0.135784D+01 0.132849 0.305896 Vib (V=0) 7 0.125750D+01 0.099510 0.229129 Vib (V=0) 8 0.116108D+01 0.064862 0.149349 Vib (V=0) 9 0.110440D+01 0.043126 0.099301 Vib (V=0) 10 0.108756D+01 0.036454 0.083939 Vib (V=0) 11 0.106649D+01 0.027956 0.064370 Vib (V=0) 12 0.106233D+01 0.026259 0.060464 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.708074D+08 7.850079 18.075474 Rotational 0.101165D+07 6.005031 13.827096 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004977 0.000000000 0.000053936 2 6 -0.000017173 0.000000000 -0.000048336 3 6 0.000063684 0.000000000 -0.000011781 4 6 -0.000053871 0.000000000 0.000079672 5 6 -0.000047446 0.000000000 -0.000056094 6 6 0.000049428 0.000000000 0.000018817 7 1 -0.000007263 0.000000000 0.000003284 8 6 0.000028293 0.000000000 0.000015026 9 6 -0.000002085 0.000000000 -0.000003342 10 6 -0.000049130 0.000000000 -0.000068510 11 8 0.000021191 0.000000000 0.000042570 12 1 0.000014319 0.000000000 -0.000019690 13 8 0.000006134 0.000000000 0.000035909 14 1 0.000004303 0.000000000 -0.000013425 15 1 -0.000003187 0.000000000 -0.000005921 16 1 -0.000005959 0.000000000 -0.000017403 17 1 -0.000004637 0.000000000 -0.000001659 18 1 0.000008204 0.000000000 -0.000001936 19 1 0.000000173 0.000000000 -0.000001119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079672 RMS 0.000026582 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051155 RMS 0.000013652 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 --- 0.00153 0.00567 0.01549 0.01665 0.01744 Eigenvalues --- 0.01881 0.01979 0.02186 0.02290 0.02453 Eigenvalues --- 0.02582 0.02728 0.02775 0.02839 0.02928 Eigenvalues --- 0.06892 0.10782 0.10981 0.11603 0.11939 Eigenvalues --- 0.12403 0.12796 0.12945 0.15397 0.17063 Eigenvalues --- 0.17946 0.19381 0.19610 0.19961 0.20525 Eigenvalues --- 0.22230 0.25940 0.28344 0.33146 0.34963 Eigenvalues --- 0.35375 0.35576 0.35681 0.35797 0.35938 Eigenvalues --- 0.36079 0.36688 0.39669 0.41012 0.41742 Eigenvalues --- 0.45327 0.45875 0.50414 0.51441 0.58545 Eigenvalues --- 0.83386 Angle between quadratic step and forces= 28.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.75D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62699 -0.00005 0.00000 -0.00016 -0.00016 2.62683 R2 2.62478 0.00001 0.00000 0.00007 0.00007 2.62485 R3 2.04719 0.00000 0.00000 0.00000 0.00000 2.04720 R4 2.63517 0.00001 0.00000 0.00009 0.00009 2.63526 R5 2.04734 -0.00001 0.00000 -0.00002 -0.00002 2.04732 R6 2.61831 -0.00005 0.00000 -0.00017 -0.00017 2.61814 R7 2.04746 0.00000 0.00000 -0.00001 -0.00001 2.04745 R8 2.65275 0.00004 0.00000 0.00015 0.00015 2.65290 R9 2.04628 -0.00001 0.00000 -0.00004 -0.00004 2.04624 R10 2.64947 -0.00005 0.00000 -0.00016 -0.00016 2.64931 R11 2.75900 0.00002 0.00000 0.00005 0.00005 2.75906 R12 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R13 2.53208 -0.00001 0.00000 -0.00002 -0.00002 2.53206 R14 2.05354 0.00001 0.00000 0.00002 0.00002 2.05356 R15 2.77919 0.00000 0.00000 -0.00001 -0.00001 2.77919 R16 2.04481 -0.00001 0.00000 -0.00003 -0.00003 2.04478 R17 2.57195 0.00005 0.00000 0.00016 0.00016 2.57212 R18 2.28619 -0.00004 0.00000 -0.00007 -0.00007 2.28612 R19 1.83235 0.00002 0.00000 0.00004 0.00004 1.83239 A1 2.09330 0.00000 0.00000 0.00002 0.00002 2.09332 A2 2.09755 0.00000 0.00000 0.00004 0.00004 2.09759 A3 2.09234 -0.00001 0.00000 -0.00006 -0.00006 2.09228 A4 2.08951 0.00000 0.00000 0.00001 0.00001 2.08951 A5 2.09793 0.00000 0.00000 0.00002 0.00002 2.09795 A6 2.09575 0.00000 0.00000 -0.00003 -0.00003 2.09572 A7 2.10022 0.00000 0.00000 -0.00002 -0.00002 2.10020 A8 2.09329 0.00000 0.00000 -0.00007 -0.00007 2.09322 A9 2.08968 0.00001 0.00000 0.00009 0.00009 2.08976 A10 2.10664 0.00000 0.00000 0.00002 0.00002 2.10665 A11 2.08183 0.00001 0.00000 0.00013 0.00013 2.08195 A12 2.09472 -0.00001 0.00000 -0.00015 -0.00015 2.09458 A13 2.06344 -0.00001 0.00000 -0.00002 -0.00002 2.06342 A14 2.15104 0.00001 0.00000 0.00000 0.00000 2.15105 A15 2.06870 0.00000 0.00000 0.00002 0.00002 2.06872 A16 2.11326 0.00000 0.00000 0.00000 0.00000 2.11327 A17 2.09163 -0.00001 0.00000 -0.00008 -0.00008 2.09155 A18 2.07829 0.00001 0.00000 0.00008 0.00008 2.07837 A19 2.22962 0.00002 0.00000 0.00012 0.00012 2.22974 A20 2.02293 -0.00001 0.00000 -0.00009 -0.00009 2.02284 A21 2.03064 -0.00001 0.00000 -0.00003 -0.00003 2.03061 A22 2.09884 0.00001 0.00000 0.00003 0.00003 2.09887 A23 2.14956 0.00000 0.00000 0.00005 0.00005 2.14962 A24 2.03478 -0.00001 0.00000 -0.00008 -0.00008 2.03470 A25 1.94374 -0.00001 0.00000 -0.00010 -0.00010 1.94364 A26 2.21080 0.00001 0.00000 0.00010 0.00010 2.21090 A27 2.12865 0.00000 0.00000 0.00000 0.00000 2.12865 A28 1.85777 0.00000 0.00000 -0.00004 -0.00004 1.85773 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000343 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-2.952419D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3901 -DE/DX = 0.0 ! ! R2 R(1,6) 1.389 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0833 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3945 -DE/DX = 0.0 ! ! R5 R(2,18) 1.0834 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3856 -DE/DX = -0.0001 ! ! R7 R(3,17) 1.0835 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4038 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0828 -DE/DX = 0.0 ! ! R10 R(5,6) 1.402 -DE/DX = 0.0 ! ! R11 R(5,8) 1.46 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0842 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3399 -DE/DX = 0.0 ! ! R14 R(8,15) 1.0867 -DE/DX = 0.0 ! ! R15 R(9,10) 1.4707 -DE/DX = 0.0 ! ! R16 R(9,14) 1.0821 -DE/DX = 0.0 ! ! R17 R(10,11) 1.361 -DE/DX = 0.0 ! ! R18 R(10,13) 1.2098 -DE/DX = 0.0 ! ! R19 R(11,12) 0.9696 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9372 -DE/DX = 0.0 ! ! A2 A(2,1,19) 120.1809 -DE/DX = 0.0 ! ! A3 A(6,1,19) 119.882 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7198 -DE/DX = 0.0 ! ! A5 A(1,2,18) 120.2023 -DE/DX = 0.0 ! ! A6 A(3,2,18) 120.0778 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.3339 -DE/DX = 0.0 ! ! A8 A(2,3,17) 119.9365 -DE/DX = 0.0 ! ! A9 A(4,3,17) 119.7296 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7014 -DE/DX = 0.0 ! ! A11 A(3,4,16) 119.2798 -DE/DX = 0.0 ! ! A12 A(5,4,16) 120.0189 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.2266 -DE/DX = 0.0 ! ! A14 A(4,5,8) 123.2457 -DE/DX = 0.0 ! ! A15 A(6,5,8) 118.5277 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.0812 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.8414 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.0775 -DE/DX = 0.0 ! ! A19 A(5,8,9) 127.748 -DE/DX = 0.0 ! ! A20 A(5,8,15) 115.9052 -DE/DX = 0.0 ! ! A21 A(9,8,15) 116.3468 -DE/DX = 0.0 ! ! A22 A(8,9,10) 120.2548 -DE/DX = 0.0 ! ! A23 A(8,9,14) 123.1609 -DE/DX = 0.0 ! ! A24 A(10,9,14) 116.5843 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.368 -DE/DX = 0.0 ! ! A26 A(9,10,13) 126.6695 -DE/DX = 0.0 ! ! A27 A(11,10,13) 121.9625 -DE/DX = 0.0 ! ! A28 A(10,11,12) 106.4424 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) 180.0 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(19,1,2,18) 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(19,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(19,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 180.0 -DE/DX = 0.0 ! ! D11 D(18,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(18,2,3,17) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) 180.0 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(17,3,4,16) 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(16,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(16,4,5,8) 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) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,15) 180.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,15) 0.0 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 180.0 -DE/DX = 0.0 ! ! D30 D(5,8,9,14) 0.0 -DE/DX = 0.0 ! ! D31 D(15,8,9,10) 0.0 -DE/DX = 0.0 ! ! D32 D(15,8,9,14) 180.0 -DE/DX = 0.0 ! ! D33 D(8,9,10,11) 180.0 -DE/DX = 0.0 ! ! D34 D(8,9,10,13) 0.0 -DE/DX = 0.0 ! ! D35 D(14,9,10,11) 0.0 -DE/DX = 0.0 ! ! D36 D(14,9,10,13) 180.0 -DE/DX = 0.0 ! ! D37 D(9,10,11,12) 180.0 -DE/DX = 0.0 ! ! D38 D(13,10,11,12) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-13\Freq\RB3LYP\6-311+G(2d,p)\C9H8O2\ZDANOVSKAIA\19- May-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\1. trans-cinnamic acid\\0,1\C,0.0047508176,0.,-0.0004 552785\C,-0.0002998696,0.,1.3896777182\C,1.2082222678,0.,2.0853953735\ C,2.4112990395,0.,1.3981110636\C,2.4348974208,0.,-0.0054627937\C,1.210 9068476,0.,-0.6892436071\H,1.2130338211,0.,-1.7734305062\C,3.669219661 7,0.,-0.7852409439\C,4.9285771968,0.,-0.3276309546\C,6.0588806615,0.,- 1.2685517748\O,7.2509057752,0.,-0.6117028207\H,7.9401089047,0.,-1.2937 553683\O,5.9933264,0.,-2.4765749835\H,5.1755089815,0.,0.7258831927\H,3 .548515346,0.,-1.8652007283\H,3.3396527393,0.,1.9555271789\H,1.2083832 571,0.,3.1688646146\H,-0.9386129614,0.,1.9312852455\H,-0.9297382966,0. 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YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 1 hours 27 minutes 20.7 seconds. File lengths (MBytes): RWF= 199 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Fri May 19 21:27:43 2017.