Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/535869/Gau-23941.inp" -scrdir="/scratch/webmo-13362/535869/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 23942. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 21-Oct-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 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=1,6=6,7=1,11=2,25=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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=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; 1/18=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; ------------------------------ C9H10 cis 1-propenylbenzene C1 ------------------------------ 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 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 7 A11 8 D10 0 H 5 B13 6 A12 7 D11 0 H 3 B14 4 A13 5 D12 0 H 2 B15 1 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.51199 B2 1.34709 B3 1.47061 B4 1.41146 B5 1.39219 B6 1.39658 B7 1.39766 B8 1.4106 B9 1.08452 B10 1.08766 B11 1.08693 B12 1.08808 B13 1.08801 B14 1.09258 B15 1.09027 B16 1.11084 B17 1.10629 B18 1.11521 A1 129.26462 A2 131.43992 A3 117.52531 A4 121.74763 A5 119.98592 A6 119.28131 A7 117.3545 A8 120.36467 A9 119.26834 A10 120.34336 A11 120.23795 A12 119.42236 A13 112.92734 A14 115.29375 A15 111.12924 A16 111.6565 A17 111.2933 D1 -0.77652 D2 173.98521 D3 179.44404 D4 -0.03096 D5 -0.22789 D6 0.50568 D7 178.52172 D8 -179.92908 D9 179.88787 D10 179.72919 D11 179.83962 D12 -5.70056 D13 179.56286 D14 -169.71902 D15 -49.53401 D16 70.92935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.512 estimate D2E/DX2 ! ! R2 R(1,17) 1.1108 estimate D2E/DX2 ! ! R3 R(1,18) 1.1063 estimate D2E/DX2 ! ! R4 R(1,19) 1.1152 estimate D2E/DX2 ! ! R5 R(2,3) 1.3471 estimate D2E/DX2 ! ! R6 R(2,16) 1.0903 estimate D2E/DX2 ! ! R7 R(3,4) 1.4706 estimate D2E/DX2 ! ! R8 R(3,15) 1.0926 estimate D2E/DX2 ! ! R9 R(4,5) 1.4115 estimate D2E/DX2 ! ! R10 R(4,9) 1.4106 estimate D2E/DX2 ! ! R11 R(5,6) 1.3922 estimate D2E/DX2 ! ! R12 R(5,14) 1.088 estimate D2E/DX2 ! ! R13 R(6,7) 1.3966 estimate D2E/DX2 ! ! R14 R(6,13) 1.0881 estimate D2E/DX2 ! ! R15 R(7,8) 1.3977 estimate D2E/DX2 ! ! R16 R(7,12) 1.0869 estimate D2E/DX2 ! ! R17 R(8,9) 1.3943 estimate D2E/DX2 ! ! R18 R(8,11) 1.0877 estimate D2E/DX2 ! ! R19 R(9,10) 1.0845 estimate D2E/DX2 ! ! A1 A(2,1,17) 111.1292 estimate D2E/DX2 ! ! A2 A(2,1,18) 111.6565 estimate D2E/DX2 ! ! A3 A(2,1,19) 111.2933 estimate D2E/DX2 ! ! A4 A(17,1,18) 107.6293 estimate D2E/DX2 ! ! A5 A(17,1,19) 107.1635 estimate D2E/DX2 ! ! A6 A(18,1,19) 107.7593 estimate D2E/DX2 ! ! A7 A(1,2,3) 129.2646 estimate D2E/DX2 ! ! A8 A(1,2,16) 115.2938 estimate D2E/DX2 ! ! A9 A(3,2,16) 115.4403 estimate D2E/DX2 ! ! A10 A(2,3,4) 131.4399 estimate D2E/DX2 ! ! A11 A(2,3,15) 115.6321 estimate D2E/DX2 ! ! A12 A(4,3,15) 112.9273 estimate D2E/DX2 ! ! A13 A(3,4,5) 117.5253 estimate D2E/DX2 ! ! A14 A(3,4,9) 125.1107 estimate D2E/DX2 ! ! A15 A(5,4,9) 117.3545 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.7476 estimate D2E/DX2 ! ! A17 A(4,5,14) 118.8299 estimate D2E/DX2 ! ! A18 A(6,5,14) 119.4224 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.9859 estimate D2E/DX2 ! ! A20 A(5,6,13) 119.7761 estimate D2E/DX2 ! ! A21 A(7,6,13) 120.238 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.2813 estimate D2E/DX2 ! ! A23 A(6,7,12) 120.3434 estimate D2E/DX2 ! ! A24 A(8,7,12) 120.3752 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.7187 estimate D2E/DX2 ! ! A26 A(7,8,11) 120.0116 estimate D2E/DX2 ! ! A27 A(9,8,11) 119.2683 estimate D2E/DX2 ! ! A28 A(4,9,8) 120.9082 estimate D2E/DX2 ! ! A29 A(4,9,10) 120.3647 estimate D2E/DX2 ! ! A30 A(8,9,10) 118.723 estimate D2E/DX2 ! ! D1 D(17,1,2,3) -169.719 estimate D2E/DX2 ! ! D2 D(17,1,2,16) 9.8438 estimate D2E/DX2 ! ! D3 D(18,1,2,3) -49.534 estimate D2E/DX2 ! ! D4 D(18,1,2,16) 130.0288 estimate D2E/DX2 ! ! D5 D(19,1,2,3) 70.9293 estimate D2E/DX2 ! ! D6 D(19,1,2,16) -109.5078 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -0.7765 estimate D2E/DX2 ! ! D8 D(1,2,3,15) 178.9025 estimate D2E/DX2 ! ! D9 D(16,2,3,4) 179.6611 estimate D2E/DX2 ! ! D10 D(16,2,3,15) -0.6598 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 173.9852 estimate D2E/DX2 ! ! D12 D(2,3,4,9) -7.1675 estimate D2E/DX2 ! ! D13 D(15,3,4,5) -5.7006 estimate D2E/DX2 ! ! D14 D(15,3,4,9) 173.1468 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 179.444 estimate D2E/DX2 ! ! D16 D(3,4,5,14) -0.4273 estimate D2E/DX2 ! ! D17 D(9,4,5,6) 0.5057 estimate D2E/DX2 ! ! D18 D(9,4,5,14) -179.3656 estimate D2E/DX2 ! ! D19 D(3,4,9,8) -179.5853 estimate D2E/DX2 ! ! D20 D(3,4,9,10) -0.3274 estimate D2E/DX2 ! ! D21 D(5,4,9,8) -0.7362 estimate D2E/DX2 ! ! D22 D(5,4,9,10) 178.5217 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -0.031 estimate D2E/DX2 ! ! D24 D(4,5,6,13) -179.9882 estimate D2E/DX2 ! ! D25 D(14,5,6,7) 179.8396 estimate D2E/DX2 ! ! D26 D(14,5,6,13) -0.1177 estimate D2E/DX2 ! ! D27 D(5,6,7,8) -0.2279 estimate D2E/DX2 ! ! D28 D(5,6,7,12) 179.8879 estimate D2E/DX2 ! ! D29 D(13,6,7,8) 179.7292 estimate D2E/DX2 ! ! D30 D(13,6,7,12) -0.155 estimate D2E/DX2 ! ! D31 D(6,7,8,9) -0.0049 estimate D2E/DX2 ! ! D32 D(6,7,8,11) -179.5709 estimate D2E/DX2 ! ! D33 D(12,7,8,9) 179.8793 estimate D2E/DX2 ! ! D34 D(12,7,8,11) 0.3133 estimate D2E/DX2 ! ! D35 D(7,8,9,4) 0.5018 estimate D2E/DX2 ! ! D36 D(7,8,9,10) -178.7681 estimate D2E/DX2 ! ! D37 D(11,8,9,4) -179.9291 estimate D2E/DX2 ! ! D38 D(11,8,9,10) 0.801 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 97 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 1.511988 3 6 0 1.042957 0.000000 2.364564 4 6 0 2.494189 -0.014941 2.127101 5 6 0 3.340127 0.120744 3.248792 6 6 0 4.726863 0.106883 3.126425 7 6 0 5.315119 -0.044911 1.868913 8 6 0 4.497413 -0.186468 0.744297 9 6 0 3.108606 -0.177415 0.867783 10 1 0 2.505225 -0.310016 -0.023581 11 1 0 4.942949 -0.312441 -0.239893 12 1 0 6.397161 -0.054722 1.766452 13 1 0 5.348638 0.213892 4.012914 14 1 0 2.891571 0.236909 4.233208 15 1 0 0.785558 0.018868 3.426221 16 1 0 -0.985713 0.007521 1.977814 17 1 0 -1.019525 0.184930 -0.400429 18 1 0 0.667299 0.782247 -0.408267 19 1 0 0.339503 -0.982052 -0.404981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511988 0.000000 3 C 2.584361 1.347088 0.000000 4 C 3.278073 2.568963 1.470608 0.000000 5 C 4.661081 3.766632 2.464432 1.411457 0.000000 6 C 5.668262 4.996105 3.763379 2.449147 1.392194 7 C 5.634300 5.327279 4.301052 2.832878 2.414975 8 C 4.562398 4.566273 3.820118 2.440179 2.776002 9 C 3.232330 3.179608 2.557095 1.410598 2.410748 10 H 2.524444 2.954697 2.817370 2.170858 3.404562 11 H 4.958620 5.253518 4.700080 3.418712 3.863627 12 H 6.636793 6.402454 5.387785 3.919801 3.401997 13 H 6.690078 5.908325 4.615376 3.428779 2.150971 14 H 5.131994 3.977732 2.639192 2.158015 1.088013 15 H 3.515173 2.069237 1.092578 2.146690 2.562749 16 H 2.209850 1.090267 2.065220 3.483176 4.510110 17 H 1.110844 2.175079 3.454449 4.332961 5.685728 18 H 1.106291 2.178205 2.905446 3.225078 4.577737 19 H 1.115212 2.180472 3.021531 3.462574 4.854890 6 7 8 9 10 6 C 0.000000 7 C 1.396575 0.000000 8 C 2.411065 1.397655 0.000000 9 C 2.793035 2.426626 1.394315 0.000000 10 H 3.877115 3.398134 2.138625 1.084519 0.000000 11 H 3.399209 2.158042 1.087659 2.147089 2.447304 12 H 2.159986 1.086927 2.161296 3.411342 4.291452 13 H 1.088079 2.159825 3.401283 3.881070 4.965155 14 H 2.147131 3.397484 3.863998 3.397772 4.309135 15 H 3.953671 4.790219 4.583966 3.461313 3.868663 16 H 5.827753 6.301991 5.623511 4.246154 4.036466 17 H 6.742831 6.732789 5.646675 4.333720 3.579224 18 H 5.424963 5.241370 4.115408 2.917059 2.172324 19 H 5.736335 5.550277 4.386572 3.152031 2.299445 11 12 13 14 15 11 H 0.000000 12 H 2.491300 0.000000 13 H 4.304414 2.493621 0.000000 14 H 4.951623 4.296405 2.467030 0.000000 15 H 5.552842 5.852379 4.604774 2.265847 0.000000 16 H 6.337952 7.386162 6.656442 4.491409 2.288102 17 H 5.985336 7.730462 7.748028 6.063825 4.234283 18 H 4.416771 6.185567 6.464116 5.175720 3.911525 19 H 4.654820 6.501560 6.785242 5.432469 3.984835 16 17 18 19 16 H 0.000000 17 H 2.385091 0.000000 18 H 3.004336 1.789477 0.000000 19 H 2.900546 1.791319 1.794495 0.000000 Stoichiometry C9H10 Framework group C1[X(C9H10)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010969 0.897462 0.099462 2 6 0 -2.590347 -0.549562 -0.024250 3 6 0 -1.351381 -1.076389 -0.069651 4 6 0 -0.023500 -0.445562 -0.031216 5 6 0 1.101134 -1.296102 0.031955 6 6 0 2.399084 -0.793397 0.060543 7 6 0 2.614239 0.586072 0.025929 8 6 0 1.515907 1.447737 -0.042195 9 6 0 0.216278 0.943795 -0.075713 10 1 0 -0.611299 1.640881 -0.148993 11 1 0 1.670020 2.523866 -0.076778 12 1 0 3.625062 0.984917 0.049807 13 1 0 3.242963 -1.478540 0.109152 14 1 0 0.944180 -2.372451 0.056677 15 1 0 -1.303269 -2.165390 -0.143729 16 1 0 -3.407558 -1.269263 -0.077892 17 1 0 -4.101584 0.982329 0.292674 18 1 0 -2.483329 1.406610 0.927861 19 1 0 -2.797855 1.462717 -0.837964 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9266847 1.0543661 0.8369211 Standard basis: 6-31G(d) (6D, 7F) There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.8262127170 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= 155 RedAO= T EigKep= 4.62D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -348.962191216 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0103 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19594 -10.18908 -10.18808 -10.18749 -10.18714 Alpha occ. eigenvalues -- -10.18672 -10.18582 -10.18568 -10.18415 -0.85131 Alpha occ. eigenvalues -- -0.79126 -0.74345 -0.73771 -0.68162 -0.60485 Alpha occ. eigenvalues -- -0.59868 -0.54466 -0.49446 -0.47161 -0.45682 Alpha occ. eigenvalues -- -0.42798 -0.41627 -0.41237 -0.40979 -0.37437 Alpha occ. eigenvalues -- -0.36492 -0.36007 -0.33393 -0.32615 -0.28643 Alpha occ. eigenvalues -- -0.24670 -0.21460 Alpha virt. eigenvalues -- -0.02636 0.00374 0.06322 0.08772 0.10806 Alpha virt. eigenvalues -- 0.11867 0.14391 0.15829 0.16552 0.17549 Alpha virt. eigenvalues -- 0.18772 0.20212 0.20698 0.21861 0.23955 Alpha virt. eigenvalues -- 0.28182 0.30896 0.31906 0.33513 0.37741 Alpha virt. eigenvalues -- 0.41360 0.45684 0.51527 0.52108 0.54991 Alpha virt. eigenvalues -- 0.55291 0.56235 0.57566 0.58445 0.59231 Alpha virt. eigenvalues -- 0.59488 0.60543 0.60964 0.61997 0.62580 Alpha virt. eigenvalues -- 0.64238 0.64709 0.66571 0.69100 0.75119 Alpha virt. eigenvalues -- 0.76025 0.78057 0.79030 0.82914 0.83898 Alpha virt. eigenvalues -- 0.84133 0.85805 0.87745 0.88201 0.89362 Alpha virt. eigenvalues -- 0.91219 0.91627 0.94978 0.95848 0.98288 Alpha virt. eigenvalues -- 0.98934 1.02715 1.07162 1.10069 1.13834 Alpha virt. eigenvalues -- 1.16785 1.18765 1.22819 1.25731 1.29171 Alpha virt. eigenvalues -- 1.31678 1.42822 1.43941 1.44961 1.45497 Alpha virt. eigenvalues -- 1.47355 1.49362 1.49892 1.51329 1.52570 Alpha virt. eigenvalues -- 1.54386 1.74663 1.77344 1.81471 1.84116 Alpha virt. eigenvalues -- 1.89734 1.90579 1.91110 1.97023 1.98078 Alpha virt. eigenvalues -- 2.00003 2.02550 2.05671 2.10002 2.12732 Alpha virt. eigenvalues -- 2.14838 2.16174 2.16256 2.22397 2.24639 Alpha virt. eigenvalues -- 2.29534 2.30060 2.31580 2.34878 2.38889 Alpha virt. eigenvalues -- 2.48796 2.56409 2.58849 2.59280 2.64595 Alpha virt. eigenvalues -- 2.66815 2.69346 2.75783 2.77477 2.77729 Alpha virt. eigenvalues -- 2.87992 3.01567 3.19327 3.41803 4.07094 Alpha virt. eigenvalues -- 4.09940 4.12113 4.14785 4.21963 4.33347 Alpha virt. eigenvalues -- 4.35480 4.48572 4.73120 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.130349 0.366803 -0.037133 -0.014700 -0.000050 0.000007 2 C 0.366803 4.932729 0.626607 -0.026370 0.007216 -0.000309 3 C -0.037133 0.626607 4.960862 0.401569 -0.040067 0.006454 4 C -0.014700 -0.026370 0.401569 4.612389 0.502109 -0.011531 5 C -0.000050 0.007216 -0.040067 0.502109 5.044010 0.505658 6 C 0.000007 -0.000309 0.006454 -0.011531 0.505658 4.880105 7 C -0.000000 0.000013 0.000351 -0.034159 -0.032676 0.544513 8 C 0.000026 0.000091 0.006841 -0.009447 -0.048312 -0.025388 9 C -0.000903 -0.017906 -0.056095 0.521702 -0.057722 -0.044377 10 H 0.004843 -0.000395 -0.009369 -0.040450 0.006122 0.000331 11 H -0.000001 0.000004 -0.000172 0.003256 0.000873 0.004585 12 H 0.000000 -0.000000 0.000004 0.000613 0.004812 -0.043386 13 H 0.000000 0.000002 -0.000157 0.003450 -0.039306 0.357544 14 H 0.000003 0.000419 -0.010380 -0.045217 0.353634 -0.047010 15 H 0.006461 -0.048315 0.350597 -0.049161 -0.011020 0.000492 16 H -0.061307 0.359356 -0.020547 0.005599 -0.000191 0.000002 17 H 0.364416 -0.022295 0.003244 0.000116 0.000002 -0.000000 18 H 0.368478 -0.032898 -0.006105 0.001935 -0.000005 -0.000004 19 H 0.366366 -0.031688 -0.005856 0.001691 0.000011 -0.000002 7 8 9 10 11 12 1 C -0.000000 0.000026 -0.000903 0.004843 -0.000001 0.000000 2 C 0.000013 0.000091 -0.017906 -0.000395 0.000004 -0.000000 3 C 0.000351 0.006841 -0.056095 -0.009369 -0.000172 0.000004 4 C -0.034159 -0.009447 0.521702 -0.040450 0.003256 0.000613 5 C -0.032676 -0.048312 -0.057722 0.006122 0.000873 0.004812 6 C 0.544513 -0.025388 -0.044377 0.000331 0.004585 -0.043386 7 C 4.859385 0.546177 -0.034757 0.004851 -0.042988 0.358246 8 C 0.546177 4.874848 0.513380 -0.047080 0.357055 -0.042911 9 C -0.034757 0.513380 5.040621 0.349834 -0.039390 0.004814 10 H 0.004851 -0.047080 0.349834 0.600429 -0.005847 -0.000178 11 H -0.042988 0.357055 -0.039390 -0.005847 0.600006 -0.005447 12 H 0.358246 -0.042911 0.004814 -0.000178 -0.005447 0.600505 13 H -0.043361 0.004638 0.000733 0.000017 -0.000189 -0.005481 14 H 0.004884 0.000347 0.006165 -0.000178 0.000017 -0.000182 15 H -0.000014 -0.000160 0.006351 -0.000060 0.000003 -0.000000 16 H 0.000000 0.000002 -0.000036 0.000027 -0.000000 0.000000 17 H 0.000000 -0.000003 0.000219 0.000073 -0.000000 -0.000000 18 H -0.000003 0.000132 -0.000144 0.002745 -0.000011 0.000000 19 H 0.000000 0.000004 -0.002126 0.003700 -0.000005 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000003 0.006461 -0.061307 0.364416 0.368478 2 C 0.000002 0.000419 -0.048315 0.359356 -0.022295 -0.032898 3 C -0.000157 -0.010380 0.350597 -0.020547 0.003244 -0.006105 4 C 0.003450 -0.045217 -0.049161 0.005599 0.000116 0.001935 5 C -0.039306 0.353634 -0.011020 -0.000191 0.000002 -0.000005 6 C 0.357544 -0.047010 0.000492 0.000002 -0.000000 -0.000004 7 C -0.043361 0.004884 -0.000014 0.000000 0.000000 -0.000003 8 C 0.004638 0.000347 -0.000160 0.000002 -0.000003 0.000132 9 C 0.000733 0.006165 0.006351 -0.000036 0.000219 -0.000144 10 H 0.000017 -0.000178 -0.000060 0.000027 0.000073 0.002745 11 H -0.000189 0.000017 0.000003 -0.000000 -0.000000 -0.000011 12 H -0.005481 -0.000182 -0.000000 0.000000 -0.000000 0.000000 13 H 0.598761 -0.005807 -0.000011 -0.000000 0.000000 -0.000000 14 H -0.005807 0.607417 0.008137 -0.000019 -0.000000 -0.000000 15 H -0.000011 0.008137 0.627237 -0.011344 -0.000168 -0.000073 16 H -0.000000 -0.000019 -0.011344 0.599464 -0.006819 0.003880 17 H 0.000000 -0.000000 -0.000168 -0.006819 0.570498 -0.028299 18 H -0.000000 -0.000000 -0.000073 0.003880 -0.028299 0.557939 19 H -0.000000 0.000000 -0.000140 0.003230 -0.030613 -0.034292 19 1 C 0.366366 2 C -0.031688 3 C -0.005856 4 C 0.001691 5 C 0.000011 6 C -0.000002 7 C 0.000000 8 C 0.000004 9 C -0.002126 10 H 0.003700 11 H -0.000005 12 H 0.000000 13 H -0.000000 14 H 0.000000 15 H -0.000140 16 H 0.003230 17 H -0.030613 18 H -0.034292 19 H 0.565716 Mulliken charges: 1 1 C -0.493656 2 C -0.113065 3 C -0.170647 4 C 0.176607 5 C -0.195100 6 C -0.127683 7 C -0.130464 8 C -0.130241 9 C -0.190363 10 H 0.130585 11 H 0.128251 12 H 0.128591 13 H 0.129169 14 H 0.127770 15 H 0.121189 16 H 0.128702 17 H 0.149629 18 H 0.166724 19 H 0.164002 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013302 2 C 0.015638 3 C -0.049457 4 C 0.176607 5 C -0.067330 6 C 0.001486 7 C -0.001873 8 C -0.001990 9 C -0.059778 Electronic spatial extent (au): = 1379.2683 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2006 Y= 0.2330 Z= 0.0001 Tot= 0.3074 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.6734 YY= -49.0063 ZZ= -57.7204 XY= -0.5411 XZ= 0.2002 YZ= -0.0906 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7933 YY= 2.4604 ZZ= -6.2537 XY= -0.5411 XZ= 0.2002 YZ= -0.0906 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2033 YYY= -1.3793 ZZZ= 0.1518 XYY= 2.8340 XXY= 0.7419 XXZ= 0.9599 XZZ= -2.6977 YZZ= 1.5703 YYZ= -0.5703 XYZ= -0.4800 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1294.8916 YYYY= -404.2689 ZZZZ= -68.3507 XXXY= 2.8982 XXXZ= 0.3099 YYYX= 6.1091 YYYZ= -0.8691 ZZZX= -0.1440 ZZZY= 0.0234 XXYY= -289.1933 XXZZ= -262.9323 YYZZ= -88.3418 XXYZ= -0.1439 YYXZ= 1.4765 ZZXY= -4.2131 N-N= 3.928262127170D+02 E-N=-1.592732478969D+03 KE= 3.453910616241D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001825607 -0.002586804 -0.004592079 2 6 -0.001271590 0.000658934 -0.001483112 3 6 -0.000413529 -0.000023428 0.000400637 4 6 0.000577091 -0.000555153 0.000571084 5 6 -0.000558915 -0.000131664 -0.000667319 6 6 0.000074360 0.000211863 -0.000163463 7 6 -0.000643258 0.000234170 -0.000750633 8 6 0.000508228 -0.000204622 0.000661054 9 6 -0.000404499 0.000162312 -0.000377132 10 1 0.000843700 0.000119454 0.001449251 11 1 0.000030753 0.000010591 0.000436619 12 1 -0.000214477 -0.000090005 -0.000111833 13 1 -0.000427836 -0.000072789 -0.000654610 14 1 -0.000056169 0.000069860 -0.000259643 15 1 0.000300793 -0.000082056 -0.001663539 16 1 0.000548099 -0.000207314 -0.000801501 17 1 0.009428558 -0.001788592 0.004353751 18 1 -0.003621518 -0.005092138 0.001298567 19 1 -0.002874186 0.009367382 0.002353899 ------------------------------------------------------------------- Cartesian Forces: Max 0.009428558 RMS 0.002296358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010520628 RMS 0.001820101 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00607 0.01155 0.01481 0.01702 0.01971 Eigenvalues --- 0.01989 0.02046 0.02068 0.02117 0.02127 Eigenvalues --- 0.02142 0.02146 0.02166 0.02789 0.07029 Eigenvalues --- 0.07118 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.23460 0.24995 0.31152 0.32054 0.32511 Eigenvalues --- 0.32996 0.34516 0.34782 0.35036 0.35043 Eigenvalues --- 0.35085 0.35170 0.35454 0.35668 0.40941 Eigenvalues --- 0.41453 0.44625 0.45226 0.46246 0.46782 Eigenvalues --- 0.55646 RFO step: Lambda=-9.87857295D-04 EMin= 6.07371279D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02896685 RMS(Int)= 0.00023581 Iteration 2 RMS(Cart)= 0.00040729 RMS(Int)= 0.00001203 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85724 -0.00341 0.00000 -0.01092 -0.01092 2.84632 R2 2.09919 -0.01052 0.00000 -0.03226 -0.03226 2.06693 R3 2.09059 -0.00626 0.00000 -0.01893 -0.01893 2.07166 R4 2.10745 -0.00998 0.00000 -0.03104 -0.03104 2.07641 R5 2.54563 -0.00101 0.00000 -0.00182 -0.00182 2.54381 R6 2.06031 -0.00084 0.00000 -0.00241 -0.00241 2.05790 R7 2.77905 -0.00029 0.00000 -0.00080 -0.00080 2.77824 R8 2.06467 -0.00169 0.00000 -0.00488 -0.00488 2.05979 R9 2.66727 -0.00149 0.00000 -0.00339 -0.00339 2.66388 R10 2.66564 -0.00071 0.00000 -0.00163 -0.00163 2.66402 R11 2.63087 -0.00024 0.00000 -0.00049 -0.00049 2.63037 R12 2.05605 -0.00020 0.00000 -0.00058 -0.00058 2.05546 R13 2.63914 -0.00044 0.00000 -0.00093 -0.00093 2.63822 R14 2.05617 -0.00078 0.00000 -0.00223 -0.00223 2.05394 R15 2.64119 -0.00165 0.00000 -0.00359 -0.00359 2.63759 R16 2.05399 -0.00020 0.00000 -0.00057 -0.00057 2.05342 R17 2.63487 -0.00038 0.00000 -0.00083 -0.00083 2.63404 R18 2.05538 -0.00038 0.00000 -0.00109 -0.00109 2.05429 R19 2.04944 -0.00168 0.00000 -0.00471 -0.00471 2.04473 A1 1.93957 -0.00145 0.00000 -0.00959 -0.00957 1.93001 A2 1.94877 0.00140 0.00000 0.00905 0.00903 1.95780 A3 1.94243 0.00185 0.00000 0.01178 0.01176 1.95419 A4 1.87849 -0.00005 0.00000 -0.00076 -0.00073 1.87775 A5 1.87036 -0.00031 0.00000 -0.00254 -0.00251 1.86784 A6 1.88075 -0.00158 0.00000 -0.00875 -0.00881 1.87194 A7 2.25609 -0.00038 0.00000 -0.00173 -0.00173 2.25436 A8 2.01226 -0.00032 0.00000 -0.00229 -0.00229 2.00997 A9 2.01481 0.00070 0.00000 0.00400 0.00400 2.01881 A10 2.29406 0.00030 0.00000 0.00133 0.00133 2.29539 A11 2.01816 -0.00025 0.00000 -0.00133 -0.00134 2.01682 A12 1.97095 -0.00004 0.00000 -0.00004 -0.00004 1.97091 A13 2.05120 -0.00002 0.00000 0.00001 -0.00001 2.05119 A14 2.18359 0.00018 0.00000 0.00082 0.00080 2.18439 A15 2.04822 -0.00016 0.00000 -0.00064 -0.00065 2.04757 A16 2.12490 -0.00017 0.00000 -0.00074 -0.00075 2.12415 A17 2.07397 -0.00007 0.00000 -0.00060 -0.00062 2.07336 A18 2.08431 0.00025 0.00000 0.00136 0.00135 2.08567 A19 2.09415 0.00026 0.00000 0.00124 0.00124 2.09539 A20 2.09049 -0.00010 0.00000 -0.00046 -0.00046 2.09003 A21 2.09855 -0.00015 0.00000 -0.00078 -0.00078 2.09777 A22 2.08185 -0.00015 0.00000 -0.00067 -0.00068 2.08117 A23 2.10039 0.00022 0.00000 0.00123 0.00124 2.10162 A24 2.10094 -0.00007 0.00000 -0.00057 -0.00057 2.10038 A25 2.10694 -0.00014 0.00000 -0.00070 -0.00071 2.10623 A26 2.09460 -0.00014 0.00000 -0.00095 -0.00095 2.09365 A27 2.08163 0.00028 0.00000 0.00168 0.00168 2.08330 A28 2.11025 0.00037 0.00000 0.00156 0.00156 2.11180 A29 2.10076 -0.00030 0.00000 -0.00149 -0.00150 2.09926 A30 2.07211 -0.00008 0.00000 -0.00011 -0.00011 2.07200 D1 -2.96216 0.00005 0.00000 0.00704 0.00703 -2.95512 D2 0.17181 0.00001 0.00000 0.00406 0.00406 0.17587 D3 -0.86453 -0.00004 0.00000 0.00565 0.00562 -0.85892 D4 2.26943 -0.00009 0.00000 0.00268 0.00265 2.27208 D5 1.23795 0.00018 0.00000 0.00881 0.00884 1.24680 D6 -1.91127 0.00014 0.00000 0.00584 0.00588 -1.90540 D7 -0.01355 -0.00013 0.00000 -0.00426 -0.00426 -0.01781 D8 3.12244 -0.00029 0.00000 -0.01164 -0.01165 3.11079 D9 3.13568 -0.00008 0.00000 -0.00126 -0.00126 3.13442 D10 -0.01152 -0.00024 0.00000 -0.00865 -0.00864 -0.02016 D11 3.03661 -0.00057 0.00000 -0.04097 -0.04098 2.99564 D12 -0.12510 -0.00037 0.00000 -0.02947 -0.02947 -0.15456 D13 -0.09949 -0.00042 0.00000 -0.03374 -0.03374 -0.13323 D14 3.02198 -0.00022 0.00000 -0.02223 -0.02223 2.99975 D15 3.13189 0.00027 0.00000 0.01334 0.01333 -3.13796 D16 -0.00746 0.00009 0.00000 0.00523 0.00523 -0.00223 D17 0.00883 0.00007 0.00000 0.00272 0.00272 0.01155 D18 -3.13052 -0.00011 0.00000 -0.00538 -0.00538 -3.13590 D19 -3.13436 -0.00014 0.00000 -0.00758 -0.00758 3.14125 D20 -0.00571 -0.00022 0.00000 -0.01182 -0.01182 -0.01754 D21 -0.01285 0.00007 0.00000 0.00391 0.00391 -0.00894 D22 3.11579 -0.00002 0.00000 -0.00033 -0.00033 3.11546 D23 -0.00054 -0.00012 0.00000 -0.00519 -0.00519 -0.00573 D24 -3.14139 -0.00008 0.00000 -0.00348 -0.00348 3.13832 D25 3.13879 0.00006 0.00000 0.00296 0.00297 -3.14143 D26 -0.00205 0.00010 0.00000 0.00467 0.00468 0.00262 D27 -0.00398 0.00002 0.00000 0.00095 0.00095 -0.00303 D28 3.13964 0.00009 0.00000 0.00417 0.00417 -3.13938 D29 3.13687 -0.00002 0.00000 -0.00077 -0.00077 3.13610 D30 -0.00271 0.00005 0.00000 0.00245 0.00246 -0.00025 D31 -0.00009 0.00013 0.00000 0.00566 0.00566 0.00557 D32 -3.13410 0.00004 0.00000 0.00146 0.00146 -3.13264 D33 3.13949 0.00005 0.00000 0.00244 0.00243 -3.14127 D34 0.00547 -0.00004 0.00000 -0.00176 -0.00176 0.00371 D35 0.00876 -0.00017 0.00000 -0.00818 -0.00818 0.00058 D36 -3.12009 -0.00009 0.00000 -0.00399 -0.00399 -3.12409 D37 -3.14035 -0.00009 0.00000 -0.00402 -0.00402 3.13881 D38 0.01398 0.00000 0.00000 0.00016 0.00016 0.01414 Item Value Threshold Converged? Maximum Force 0.010521 0.000450 NO RMS Force 0.001820 0.000300 NO Maximum Displacement 0.104646 0.001800 NO RMS Displacement 0.028933 0.001200 NO Predicted change in Energy=-4.980766D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003327 0.025562 0.004770 2 6 0 0.000559 -0.008569 1.510587 3 6 0 1.042680 -0.026596 2.362478 4 6 0 2.493809 -0.039087 2.126881 5 6 0 3.336730 0.124356 3.244879 6 6 0 4.723131 0.130535 3.121051 7 6 0 5.313885 -0.034584 1.866939 8 6 0 4.499190 -0.208480 0.747047 9 6 0 3.110853 -0.211602 0.871153 10 1 0 2.509980 -0.365392 -0.015458 11 1 0 4.947006 -0.346425 -0.233860 12 1 0 6.395608 -0.032761 1.763874 13 1 0 5.342909 0.262004 4.004191 14 1 0 2.886064 0.253930 4.226313 15 1 0 0.784503 -0.020622 3.421440 16 1 0 -0.985899 -0.009787 1.971895 17 1 0 -1.002408 0.222864 -0.377205 18 1 0 0.666330 0.804169 -0.390221 19 1 0 0.329683 -0.930487 -0.427434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506207 0.000000 3 C 2.577162 1.346127 0.000000 4 C 3.272619 2.568472 1.470183 0.000000 5 C 4.649693 3.762376 2.462536 1.409663 0.000000 6 C 5.656746 4.991556 3.761096 2.446839 1.391933 7 C 5.627906 5.325326 4.299862 2.832034 2.415185 8 C 4.562733 4.567345 3.819707 2.440120 2.775113 9 C 3.234747 3.181828 2.556486 1.409736 2.407999 10 H 2.537039 2.958603 2.814664 2.167107 3.398995 11 H 4.963394 5.255909 4.699683 3.418439 3.862155 12 H 6.630167 6.400109 5.386298 3.918654 3.402175 13 H 6.675509 5.901862 4.611993 3.425247 2.149478 14 H 5.117007 3.971173 2.636407 2.155769 1.087705 15 H 3.505140 2.065447 1.089996 2.144284 2.562432 16 H 2.202136 1.088993 2.065907 3.483282 4.508171 17 H 1.093771 2.150178 3.427897 4.308434 5.653080 18 H 1.096275 2.171835 2.899855 3.222819 4.561484 19 H 1.098789 2.171217 3.018110 3.464471 4.862191 6 7 8 9 10 6 C 0.000000 7 C 1.396084 0.000000 8 C 2.408522 1.395753 0.000000 9 C 2.789003 2.424102 1.393876 0.000000 10 H 3.870616 3.393337 2.136116 1.082026 0.000000 11 H 3.396033 2.155273 1.087082 2.147251 2.446866 12 H 2.160041 1.086624 2.158986 3.408599 4.286581 13 H 1.086897 2.157928 3.397383 3.875861 4.957489 14 H 2.147474 3.397675 3.862808 3.394753 4.303211 15 H 3.952958 4.788734 4.581110 3.457216 3.861141 16 H 5.825227 6.300707 5.623694 4.246851 4.036979 17 H 6.710299 6.708057 5.631836 4.320426 3.579634 18 H 5.407444 5.234315 4.124276 2.932329 2.215258 19 H 5.746294 5.559591 4.391524 3.152464 2.289705 11 12 13 14 15 11 H 0.000000 12 H 2.487524 0.000000 13 H 4.299768 2.492807 0.000000 14 H 4.949853 4.296824 2.466878 0.000000 15 H 5.549216 5.850827 4.604187 2.267104 0.000000 16 H 6.338616 7.384474 6.652662 4.488212 2.288147 17 H 5.978308 7.705856 7.711110 6.026073 4.205001 18 H 4.435370 6.177800 6.440124 5.151929 3.901667 19 H 4.658140 6.511773 6.796600 5.440155 3.981023 16 17 18 19 16 H 0.000000 17 H 2.360650 0.000000 18 H 2.995326 1.767137 0.000000 19 H 2.887079 1.762728 1.767413 0.000000 Stoichiometry C9H10 Framework group C1[X(C9H10)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.004601 0.896028 0.132672 2 6 0 -2.591010 -0.543346 -0.027971 3 6 0 -1.354014 -1.070255 -0.093283 4 6 0 -0.024579 -0.443878 -0.052145 5 6 0 1.094704 -1.296245 0.036316 6 6 0 2.392848 -0.796329 0.085149 7 6 0 2.613737 0.581425 0.039830 8 6 0 1.521048 1.444292 -0.058228 9 6 0 0.221124 0.943309 -0.104085 10 1 0 -0.601569 1.639995 -0.196747 11 1 0 1.680121 2.518750 -0.102770 12 1 0 3.624814 0.977915 0.075488 13 1 0 3.232729 -1.482537 0.156307 14 1 0 0.933030 -2.371262 0.072407 15 1 0 -1.309376 -2.155688 -0.182356 16 1 0 -3.411497 -1.256609 -0.090922 17 1 0 -4.076565 0.967453 0.337922 18 1 0 -2.475952 1.388898 0.956947 19 1 0 -2.811279 1.483081 -0.775806 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9332476 1.0555439 0.8388981 Standard basis: 6-31G(d) (6D, 7F) There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.2926809908 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= 155 RedAO= T EigKep= 4.58D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Initial guess from the checkpoint file: "/scratch/webmo-13362/535869/Gau-23942.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000591 -0.000073 0.000916 Ang= -0.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -348.962690283 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000159713 -0.000321718 0.000081190 2 6 0.000285080 0.000318860 -0.000020348 3 6 -0.000295384 -0.000286772 0.000241096 4 6 0.000163778 0.000630199 -0.000191785 5 6 0.000012150 0.000227277 0.000054058 6 6 0.000056599 -0.000022689 0.000115949 7 6 0.000023305 -0.000015060 0.000057947 8 6 -0.000018233 0.000056335 -0.000152902 9 6 -0.000153913 -0.000252091 0.000125055 10 1 -0.000315500 -0.000098673 -0.000190719 11 1 -0.000012481 -0.000024733 -0.000027957 12 1 0.000017054 0.000009282 0.000031565 13 1 0.000027632 0.000020687 0.000044924 14 1 0.000039389 -0.000073111 0.000040961 15 1 0.000055033 -0.000303764 0.000124486 16 1 0.000006867 -0.000011402 0.000014308 17 1 -0.000342978 0.000170831 -0.000128980 18 1 0.000558265 0.000004071 -0.000010667 19 1 0.000053049 -0.000027529 -0.000208180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000630199 RMS 0.000187635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001132725 RMS 0.000232771 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.99D-04 DEPred=-4.98D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 9.13D-02 DXNew= 5.0454D-01 2.7384D-01 Trust test= 1.00D+00 RLast= 9.13D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00600 0.01099 0.01484 0.01708 0.01968 Eigenvalues --- 0.01984 0.02046 0.02070 0.02120 0.02127 Eigenvalues --- 0.02142 0.02146 0.02166 0.02812 0.06951 Eigenvalues --- 0.07126 0.15785 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16103 0.21734 0.22000 0.22000 0.22046 Eigenvalues --- 0.23461 0.24867 0.31205 0.32127 0.32816 Eigenvalues --- 0.34281 0.34701 0.34792 0.35043 0.35055 Eigenvalues --- 0.35090 0.35171 0.35644 0.36174 0.40935 Eigenvalues --- 0.41450 0.44682 0.45373 0.46251 0.46792 Eigenvalues --- 0.55621 RFO step: Lambda=-6.57500459D-05 EMin= 5.99839627D-03 Quartic linear search produced a step of -0.00149. Iteration 1 RMS(Cart)= 0.01874500 RMS(Int)= 0.00017896 Iteration 2 RMS(Cart)= 0.00022792 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84632 0.00026 0.00002 0.00013 0.00015 2.84647 R2 2.06693 0.00039 0.00005 -0.00090 -0.00085 2.06608 R3 2.07166 0.00034 0.00003 -0.00019 -0.00016 2.07150 R4 2.07641 0.00012 0.00005 -0.00164 -0.00159 2.07482 R5 2.54381 -0.00014 0.00000 -0.00036 -0.00036 2.54345 R6 2.05790 -0.00000 0.00000 -0.00016 -0.00015 2.05775 R7 2.77824 -0.00015 0.00000 -0.00046 -0.00046 2.77778 R8 2.05979 0.00011 0.00001 -0.00001 -0.00000 2.05979 R9 2.66388 0.00014 0.00001 0.00009 0.00009 2.66397 R10 2.66402 -0.00016 0.00000 -0.00048 -0.00048 2.66354 R11 2.63037 0.00004 0.00000 0.00006 0.00006 2.63043 R12 2.05546 0.00001 0.00000 -0.00000 -0.00000 2.05546 R13 2.63822 0.00014 0.00000 0.00025 0.00025 2.63847 R14 2.05394 0.00005 0.00000 0.00001 0.00001 2.05395 R15 2.63759 0.00026 0.00001 0.00034 0.00034 2.63793 R16 2.05342 0.00001 0.00000 0.00000 0.00000 2.05342 R17 2.63404 0.00005 0.00000 0.00004 0.00004 2.63408 R18 2.05429 0.00002 0.00000 -0.00001 -0.00000 2.05428 R19 2.04473 0.00035 0.00001 0.00067 0.00067 2.04541 A1 1.93001 0.00007 0.00001 0.00044 0.00046 1.93046 A2 1.95780 -0.00027 -0.00001 -0.00153 -0.00154 1.95626 A3 1.95419 0.00025 -0.00002 0.00206 0.00205 1.95624 A4 1.87775 0.00017 0.00000 0.00147 0.00147 1.87922 A5 1.86784 -0.00003 0.00000 0.00043 0.00043 1.86827 A6 1.87194 -0.00018 0.00001 -0.00288 -0.00287 1.86907 A7 2.25436 -0.00042 0.00000 -0.00202 -0.00202 2.25234 A8 2.00997 0.00023 0.00000 0.00091 0.00091 2.01088 A9 2.01881 0.00019 -0.00001 0.00109 0.00108 2.01989 A10 2.29539 -0.00113 -0.00000 -0.00506 -0.00507 2.29032 A11 2.01682 0.00065 0.00000 0.00301 0.00301 2.01984 A12 1.97091 0.00048 0.00000 0.00199 0.00199 1.97290 A13 2.05119 0.00053 0.00000 0.00210 0.00210 2.05330 A14 2.18439 -0.00079 -0.00000 -0.00309 -0.00309 2.18131 A15 2.04757 0.00026 0.00000 0.00096 0.00096 2.04853 A16 2.12415 -0.00012 0.00000 -0.00058 -0.00058 2.12357 A17 2.07336 0.00011 0.00000 0.00053 0.00053 2.07389 A18 2.08567 0.00001 -0.00000 0.00005 0.00005 2.08571 A19 2.09539 -0.00008 -0.00000 -0.00020 -0.00020 2.09518 A20 2.09003 0.00003 0.00000 0.00008 0.00008 2.09011 A21 2.09777 0.00004 0.00000 0.00012 0.00012 2.09789 A22 2.08117 0.00009 0.00000 0.00045 0.00045 2.08163 A23 2.10162 -0.00008 -0.00000 -0.00039 -0.00039 2.10123 A24 2.10038 -0.00001 0.00000 -0.00007 -0.00007 2.10031 A25 2.10623 -0.00006 0.00000 -0.00029 -0.00029 2.10594 A26 2.09365 0.00006 0.00000 0.00021 0.00022 2.09386 A27 2.08330 0.00001 -0.00000 0.00007 0.00007 2.08337 A28 2.11180 -0.00010 -0.00000 -0.00037 -0.00037 2.11143 A29 2.09926 -0.00011 0.00000 -0.00083 -0.00082 2.09844 A30 2.07200 0.00020 0.00000 0.00118 0.00118 2.07318 D1 -2.95512 0.00021 -0.00001 0.02758 0.02757 -2.92755 D2 0.17587 0.00016 -0.00001 0.02413 0.02412 0.19999 D3 -0.85892 0.00029 -0.00001 0.02873 0.02872 -0.83019 D4 2.27208 0.00024 -0.00000 0.02528 0.02527 2.29735 D5 1.24680 0.00004 -0.00001 0.02539 0.02537 1.27217 D6 -1.90540 -0.00001 -0.00001 0.02193 0.02192 -1.88347 D7 -0.01781 0.00019 0.00001 0.00639 0.00639 -0.01142 D8 3.11079 0.00008 0.00002 0.00075 0.00077 3.11156 D9 3.13442 0.00024 0.00000 0.00986 0.00986 -3.13890 D10 -0.02016 0.00013 0.00001 0.00422 0.00423 -0.01593 D11 2.99564 -0.00025 0.00006 -0.02301 -0.02295 2.97269 D12 -0.15456 -0.00030 0.00004 -0.02536 -0.02531 -0.17988 D13 -0.13323 -0.00015 0.00005 -0.01750 -0.01745 -0.15068 D14 2.99975 -0.00020 0.00003 -0.01985 -0.01981 2.97994 D15 -3.13796 -0.00002 -0.00002 -0.00031 -0.00033 -3.13829 D16 -0.00223 0.00001 -0.00001 0.00066 0.00065 -0.00157 D17 0.01155 0.00003 -0.00000 0.00188 0.00187 0.01342 D18 -3.13590 0.00006 0.00001 0.00285 0.00286 -3.13304 D19 3.14125 0.00001 0.00001 0.00018 0.00019 3.14144 D20 -0.01754 -0.00000 0.00002 -0.00054 -0.00053 -0.01806 D21 -0.00894 -0.00004 -0.00001 -0.00216 -0.00216 -0.01110 D22 3.11546 -0.00005 0.00000 -0.00288 -0.00288 3.11258 D23 -0.00573 0.00000 0.00001 -0.00043 -0.00042 -0.00615 D24 3.13832 -0.00000 0.00001 -0.00041 -0.00041 3.13791 D25 -3.14143 -0.00003 -0.00000 -0.00141 -0.00141 3.14035 D26 0.00262 -0.00004 -0.00001 -0.00139 -0.00140 0.00123 D27 -0.00303 -0.00002 -0.00000 -0.00078 -0.00078 -0.00381 D28 -3.13938 -0.00000 -0.00001 0.00015 0.00015 -3.13923 D29 3.13610 -0.00001 0.00000 -0.00080 -0.00080 3.13529 D30 -0.00025 -0.00000 -0.00000 0.00013 0.00013 -0.00012 D31 0.00557 0.00000 -0.00001 0.00050 0.00049 0.00606 D32 -3.13264 0.00003 -0.00000 0.00166 0.00165 -3.13099 D33 -3.14127 -0.00001 -0.00000 -0.00044 -0.00044 3.14148 D34 0.00371 0.00002 0.00000 0.00072 0.00072 0.00443 D35 0.00058 0.00003 0.00001 0.00101 0.00103 0.00160 D36 -3.12409 0.00004 0.00001 0.00175 0.00175 -3.12233 D37 3.13881 0.00000 0.00001 -0.00014 -0.00013 3.13868 D38 0.01414 0.00001 -0.00000 0.00059 0.00059 0.01474 Item Value Threshold Converged? Maximum Force 0.001133 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.081089 0.001800 NO RMS Displacement 0.018746 0.001200 NO Predicted change in Energy=-3.305315D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014268 0.035835 0.005810 2 6 0 0.001711 -0.014870 1.511190 3 6 0 1.039862 -0.043139 2.367339 4 6 0 2.490658 -0.047017 2.130921 5 6 0 3.335495 0.129580 3.245529 6 6 0 4.721454 0.143742 3.117130 7 6 0 5.309019 -0.026817 1.862100 8 6 0 4.492060 -0.215132 0.745969 9 6 0 3.104172 -0.226596 0.874737 10 1 0 2.500218 -0.393060 -0.007919 11 1 0 4.937664 -0.358935 -0.235102 12 1 0 6.390395 -0.018917 1.755713 13 1 0 5.343291 0.285637 3.997213 14 1 0 2.887148 0.262126 4.227627 15 1 0 0.780143 -0.049427 3.425920 16 1 0 -0.987188 -0.016913 1.967044 17 1 0 -0.982620 0.265774 -0.379800 18 1 0 0.702637 0.799158 -0.375137 19 1 0 0.317553 -0.922003 -0.436966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506286 0.000000 3 C 2.575830 1.345937 0.000000 4 C 3.264272 2.565143 1.469938 0.000000 5 C 4.640595 3.760706 2.463935 1.409711 0.000000 6 C 5.643541 4.988002 3.761811 2.446517 1.391966 7 C 5.611072 5.318909 4.298980 2.831224 2.415188 8 C 4.545486 4.559485 3.817865 2.439665 2.775657 9 C 3.220467 3.174139 2.553995 1.409485 2.408533 10 H 2.522714 2.948432 2.810148 2.166674 3.399377 11 H 4.945070 5.247051 4.697370 3.418069 3.862692 12 H 6.612122 6.393362 5.385431 3.917846 3.402061 13 H 6.662746 5.899414 4.613467 3.425086 2.149565 14 H 5.111594 3.972594 2.639379 2.156142 1.087704 15 H 3.505851 2.067207 1.089994 2.145435 2.567957 16 H 2.202756 1.088912 2.066364 3.481836 4.510163 17 H 1.093322 2.150236 3.425294 4.297118 5.639830 18 H 1.096190 2.170752 2.888660 3.192704 4.526533 19 H 1.097946 2.172086 3.026261 3.475922 4.875917 6 7 8 9 10 6 C 0.000000 7 C 1.396217 0.000000 8 C 2.409111 1.395934 0.000000 9 C 2.789459 2.424077 1.393897 0.000000 10 H 3.871431 3.394182 2.137158 1.082382 0.000000 11 H 3.396600 2.155566 1.087080 2.147313 2.448249 12 H 2.159926 1.086626 2.159110 3.408594 4.287640 13 H 1.086905 2.158126 3.397933 3.876325 4.958304 14 H 2.147532 3.397744 3.863349 3.395265 4.303352 15 H 3.958104 4.791321 4.581258 3.455580 3.855903 16 H 5.825556 6.297089 5.617159 4.239850 4.025415 17 H 6.691776 6.685540 5.609880 4.303273 3.564059 18 H 5.364362 5.187120 4.079877 2.895121 2.188042 19 H 5.758624 5.567925 4.396079 3.157435 2.286457 11 12 13 14 15 11 H 0.000000 12 H 2.487847 0.000000 13 H 4.300290 2.492690 0.000000 14 H 4.950382 4.296752 2.467039 0.000000 15 H 5.548321 5.853669 4.610961 2.275800 0.000000 16 H 6.330111 7.380609 6.654930 4.494283 2.291907 17 H 5.954911 7.681329 7.692580 6.016935 4.205972 18 H 4.392749 6.128650 6.396625 5.123078 3.895400 19 H 4.658672 6.519418 6.810167 5.455585 3.987138 16 17 18 19 16 H 0.000000 17 H 2.363813 0.000000 18 H 3.001214 1.767657 0.000000 19 H 2.881111 1.761968 1.764796 0.000000 Stoichiometry C9H10 Framework group C1[X(C9H10)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.992261 0.898588 0.148866 2 6 0 -2.588887 -0.541716 -0.029214 3 6 0 -1.354803 -1.073250 -0.107047 4 6 0 -0.025657 -0.447316 -0.059163 5 6 0 1.094446 -1.297389 0.041000 6 6 0 2.391135 -0.794291 0.096303 7 6 0 2.609022 0.583879 0.045382 8 6 0 1.515267 1.444106 -0.065716 9 6 0 0.216831 0.939889 -0.118404 10 1 0 -0.607696 1.633291 -0.222814 11 1 0 1.672398 2.518582 -0.116256 12 1 0 3.619027 0.982631 0.085918 13 1 0 3.232083 -1.478163 0.176847 14 1 0 0.934936 -2.372619 0.080180 15 1 0 -1.312223 -2.157676 -0.208510 16 1 0 -3.413525 -1.250115 -0.091442 17 1 0 -4.056326 0.973366 0.388713 18 1 0 -2.434036 1.386094 0.956552 19 1 0 -2.825205 1.489604 -0.761231 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9235031 1.0593711 0.8415096 Standard basis: 6-31G(d) (6D, 7F) There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.4976568722 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= 155 RedAO= T EigKep= 4.58D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Initial guess from the checkpoint file: "/scratch/webmo-13362/535869/Gau-23942.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000067 -0.000270 0.000040 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -348.962742323 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039099 0.000541761 0.000381212 2 6 0.000133225 0.000224522 -0.000092598 3 6 -0.000145037 -0.000006676 0.000183638 4 6 0.000180742 0.000243998 -0.000003330 5 6 -0.000025000 0.000132639 -0.000031920 6 6 -0.000003718 0.000013325 -0.000013676 7 6 -0.000004050 -0.000025645 -0.000005331 8 6 0.000062297 0.000049000 -0.000026561 9 6 0.000030568 -0.000197327 -0.000080987 10 1 0.000129434 -0.000188184 0.000089982 11 1 0.000019855 -0.000011828 -0.000014762 12 1 0.000019608 0.000009467 0.000009587 13 1 0.000034237 0.000007950 0.000028473 14 1 -0.000011485 -0.000016625 0.000016534 15 1 -0.000018374 -0.000154703 0.000079374 16 1 -0.000081761 -0.000324887 -0.000018539 17 1 -0.000632862 0.000234318 -0.000237581 18 1 0.000277573 0.000174553 -0.000049445 19 1 -0.000004350 -0.000705657 -0.000214070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705657 RMS 0.000192442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000710105 RMS 0.000199846 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.20D-05 DEPred=-3.31D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 7.79D-02 DXNew= 5.0454D-01 2.3383D-01 Trust test= 1.57D+00 RLast= 7.79D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00110 0.00888 0.01485 0.01703 0.01950 Eigenvalues --- 0.01987 0.02056 0.02069 0.02119 0.02127 Eigenvalues --- 0.02142 0.02146 0.02166 0.03285 0.07044 Eigenvalues --- 0.07192 0.15958 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16074 Eigenvalues --- 0.16173 0.21924 0.22000 0.22004 0.23356 Eigenvalues --- 0.24209 0.31013 0.31815 0.32591 0.33502 Eigenvalues --- 0.34519 0.34763 0.35021 0.35043 0.35081 Eigenvalues --- 0.35168 0.35359 0.35748 0.40573 0.41308 Eigenvalues --- 0.44446 0.45268 0.46224 0.46769 0.51915 Eigenvalues --- 0.62756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.90811388D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.12173471 RMS(Int)= 0.00578790 Iteration 2 RMS(Cart)= 0.00858312 RMS(Int)= 0.00005324 Iteration 3 RMS(Cart)= 0.00005934 RMS(Int)= 0.00002983 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84647 0.00013 0.00030 -0.00076 -0.00046 2.84601 R2 2.06608 0.00071 -0.00170 -0.00280 -0.00449 2.06158 R3 2.07150 0.00031 -0.00032 -0.00165 -0.00197 2.06952 R4 2.07482 0.00070 -0.00319 -0.00411 -0.00729 2.06752 R5 2.54345 0.00036 -0.00072 0.00031 -0.00041 2.54305 R6 2.05775 0.00007 -0.00031 -0.00033 -0.00064 2.05711 R7 2.77778 0.00043 -0.00093 0.00148 0.00055 2.77833 R8 2.05979 0.00008 -0.00001 -0.00036 -0.00037 2.05942 R9 2.66397 0.00003 0.00018 -0.00027 -0.00009 2.66388 R10 2.66354 0.00019 -0.00095 -0.00029 -0.00124 2.66230 R11 2.63043 0.00003 0.00012 0.00017 0.00029 2.63072 R12 2.05546 0.00002 -0.00001 -0.00000 -0.00001 2.05546 R13 2.63847 -0.00001 0.00050 0.00027 0.00077 2.63924 R14 2.05395 0.00004 0.00003 -0.00010 -0.00007 2.05388 R15 2.63793 -0.00001 0.00068 0.00004 0.00073 2.63866 R16 2.05342 0.00002 0.00001 0.00002 0.00002 2.05345 R17 2.63408 0.00010 0.00008 0.00040 0.00048 2.63457 R18 2.05428 0.00002 -0.00001 -0.00006 -0.00007 2.05422 R19 2.04541 -0.00012 0.00135 -0.00015 0.00120 2.04661 A1 1.93046 0.00000 0.00092 -0.00102 -0.00011 1.93035 A2 1.95626 -0.00005 -0.00309 -0.00188 -0.00496 1.95129 A3 1.95624 -0.00010 0.00409 0.00489 0.00898 1.96522 A4 1.87922 0.00004 0.00294 0.00357 0.00651 1.88574 A5 1.86827 0.00000 0.00086 -0.00021 0.00062 1.86889 A6 1.86907 0.00012 -0.00574 -0.00540 -0.01113 1.85795 A7 2.25234 0.00057 -0.00404 0.00099 -0.00310 2.24924 A8 2.01088 -0.00033 0.00182 -0.00184 -0.00007 2.01081 A9 2.01989 -0.00024 0.00216 0.00073 0.00284 2.02273 A10 2.29032 0.00053 -0.01014 -0.00511 -0.01537 2.27494 A11 2.01984 -0.00027 0.00602 0.00334 0.00924 2.02908 A12 1.97290 -0.00026 0.00398 0.00151 0.00536 1.97827 A13 2.05330 -0.00028 0.00421 0.00188 0.00606 2.05936 A14 2.18131 0.00040 -0.00618 -0.00286 -0.00905 2.17225 A15 2.04853 -0.00012 0.00193 0.00090 0.00279 2.05132 A16 2.12357 0.00008 -0.00115 -0.00066 -0.00182 2.12175 A17 2.07389 -0.00004 0.00106 0.00058 0.00165 2.07553 A18 2.08571 -0.00003 0.00010 0.00007 0.00018 2.08589 A19 2.09518 0.00002 -0.00040 -0.00017 -0.00059 2.09459 A20 2.09011 0.00000 0.00017 0.00023 0.00041 2.09052 A21 2.09789 -0.00002 0.00024 -0.00006 0.00018 2.09807 A22 2.08163 -0.00000 0.00090 0.00066 0.00156 2.08318 A23 2.10123 -0.00001 -0.00078 -0.00069 -0.00148 2.09976 A24 2.10031 0.00002 -0.00013 0.00001 -0.00013 2.10018 A25 2.10594 0.00001 -0.00058 -0.00065 -0.00124 2.10470 A26 2.09386 -0.00001 0.00043 0.00008 0.00050 2.09436 A27 2.08337 0.00001 0.00014 0.00056 0.00069 2.08407 A28 2.11143 0.00002 -0.00074 -0.00021 -0.00097 2.11046 A29 2.09844 0.00006 -0.00165 -0.00120 -0.00286 2.09557 A30 2.07318 -0.00008 0.00236 0.00127 0.00362 2.07679 D1 -2.92755 0.00011 0.05514 0.09812 0.15327 -2.77428 D2 0.19999 0.00009 0.04824 0.08698 0.13523 0.33522 D3 -0.83019 0.00013 0.05744 0.10069 0.15813 -0.67206 D4 2.29735 0.00010 0.05054 0.08955 0.14010 2.43745 D5 1.27217 0.00017 0.05075 0.09585 0.14658 1.41875 D6 -1.88347 0.00015 0.04385 0.08471 0.12855 -1.75493 D7 -0.01142 -0.00013 0.01279 0.00237 0.01517 0.00375 D8 3.11156 -0.00019 0.00153 -0.01676 -0.01525 3.09630 D9 -3.13890 -0.00011 0.01972 0.01359 0.03333 -3.10557 D10 -0.01593 -0.00017 0.00847 -0.00555 0.00290 -0.01302 D11 2.97269 -0.00037 -0.04590 -0.11815 -0.16404 2.80865 D12 -0.17988 -0.00042 -0.05063 -0.12705 -0.17765 -0.35752 D13 -0.15068 -0.00031 -0.03490 -0.09943 -0.13436 -0.28504 D14 2.97994 -0.00036 -0.03963 -0.10833 -0.14797 2.83197 D15 -3.13829 0.00001 -0.00066 0.00267 0.00195 -3.13634 D16 -0.00157 -0.00001 0.00131 0.00097 0.00222 0.00065 D17 0.01342 0.00006 0.00375 0.01091 0.01468 0.02810 D18 -3.13304 0.00004 0.00571 0.00921 0.01495 -3.11809 D19 3.14144 -0.00000 0.00038 -0.00110 -0.00078 3.14066 D20 -0.01806 -0.00008 -0.00105 -0.01075 -0.01183 -0.02990 D21 -0.01110 -0.00006 -0.00433 -0.00998 -0.01431 -0.02541 D22 3.11258 -0.00013 -0.00576 -0.01962 -0.02536 3.08722 D23 -0.00615 -0.00002 -0.00085 -0.00456 -0.00541 -0.01156 D24 3.13791 -0.00002 -0.00081 -0.00375 -0.00456 3.13336 D25 3.14035 -0.00000 -0.00283 -0.00284 -0.00569 3.13466 D26 0.00123 -0.00000 -0.00279 -0.00204 -0.00484 -0.00361 D27 -0.00381 -0.00001 -0.00157 -0.00304 -0.00459 -0.00841 D28 -3.13923 0.00001 0.00029 0.00171 0.00200 -3.13723 D29 3.13529 -0.00002 -0.00160 -0.00385 -0.00545 3.12984 D30 -0.00012 0.00000 0.00026 0.00090 0.00115 0.00102 D31 0.00606 0.00002 0.00097 0.00391 0.00489 0.01095 D32 -3.13099 0.00005 0.00330 0.00850 0.01180 -3.11919 D33 3.14148 -0.00000 -0.00088 -0.00084 -0.00171 3.13976 D34 0.00443 0.00003 0.00145 0.00375 0.00520 0.00963 D35 0.00160 0.00002 0.00205 0.00278 0.00481 0.00642 D36 -3.12233 0.00009 0.00350 0.01232 0.01581 -3.10652 D37 3.13868 -0.00001 -0.00026 -0.00178 -0.00206 3.13662 D38 0.01474 0.00006 0.00119 0.00775 0.00894 0.02368 Item Value Threshold Converged? Maximum Force 0.000710 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.509558 0.001800 NO RMS Displacement 0.122083 0.001200 NO Predicted change in Energy=-1.778707D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041317 0.130386 0.017326 2 6 0 0.005943 -0.059588 1.510919 3 6 0 1.033472 -0.158254 2.374293 4 6 0 2.483672 -0.108539 2.137601 5 6 0 3.323933 0.170276 3.234588 6 6 0 4.707075 0.241228 3.093606 7 6 0 5.294312 0.020300 1.845843 8 6 0 4.482110 -0.280798 0.750681 9 6 0 3.096818 -0.348740 0.892151 10 1 0 2.493963 -0.616547 0.033216 11 1 0 4.929629 -0.475211 -0.220707 12 1 0 6.373717 0.070496 1.731180 13 1 0 5.326915 0.465781 3.957697 14 1 0 2.875631 0.337338 4.211424 15 1 0 0.770755 -0.250196 3.427950 16 1 0 -0.989331 -0.094129 1.950500 17 1 0 -0.906288 0.535421 -0.340653 18 1 0 0.839628 0.815663 -0.286711 19 1 0 0.214666 -0.805857 -0.521583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506041 0.000000 3 C 2.573515 1.345722 0.000000 4 C 3.243108 2.556221 1.470229 0.000000 5 C 4.596513 3.746055 2.468653 1.409666 0.000000 6 C 5.589730 4.969511 3.764619 2.445364 1.392118 7 C 5.563232 5.299566 4.297196 2.828678 2.415264 8 C 4.519682 4.545654 3.813691 2.438642 2.777524 9 C 3.214183 3.165438 2.547632 1.408826 2.409973 10 H 2.563910 2.946872 2.797090 2.164859 3.399519 11 H 4.931430 5.235834 4.691964 3.417422 3.864451 12 H 6.560501 6.372910 5.383692 3.915314 3.401673 13 H 6.601255 5.880092 4.618468 3.424417 2.149918 14 H 5.066224 3.960479 2.648436 2.157123 1.087700 15 H 3.508458 2.072746 1.089801 2.149220 2.594783 16 H 2.202227 1.088574 2.067715 3.478069 4.508108 17 H 1.090943 2.148143 3.408047 4.248323 5.550716 18 H 1.095145 2.166233 2.840252 3.071533 4.357504 19 H 1.094086 2.175212 3.078300 3.564534 4.972846 6 7 8 9 10 6 C 0.000000 7 C 1.396627 0.000000 8 C 2.410895 1.396321 0.000000 9 C 2.790590 2.423777 1.394153 0.000000 10 H 3.872936 3.396049 2.140143 1.083017 0.000000 11 H 3.398159 2.156190 1.087044 2.147940 2.452942 12 H 2.159409 1.086639 2.159390 3.408488 4.290409 13 H 1.086867 2.158575 3.399416 3.877415 4.959699 14 H 2.147776 3.398014 3.865179 3.396645 4.302673 15 H 3.980942 4.799874 4.576337 3.442463 3.824641 16 H 5.819639 6.285556 5.604559 4.228658 4.010266 17 H 6.587148 6.594964 5.558062 4.280935 3.609503 18 H 5.168526 5.002459 3.942852 2.800082 2.211425 19 H 5.860693 5.664807 4.483907 3.242592 2.353473 11 12 13 14 15 11 H 0.000000 12 H 2.488584 0.000000 13 H 4.301438 2.491871 0.000000 14 H 4.952063 4.296443 2.467725 0.000000 15 H 5.537108 5.863024 4.642397 2.321537 0.000000 16 H 6.316127 7.368153 6.651113 4.498430 2.303284 17 H 5.923993 7.583345 7.571888 5.921448 4.199051 18 H 4.289385 5.937449 6.186531 4.960576 3.865165 19 H 4.736109 6.616407 6.914919 5.548783 4.027009 16 17 18 19 16 H 0.000000 17 H 2.377522 0.000000 18 H 3.029509 1.769086 0.000000 19 H 2.840310 1.757356 1.753588 0.000000 Stoichiometry C9H10 Framework group C1[X(C9H10)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.953368 0.899515 0.279874 2 6 0 -2.584937 -0.523448 -0.048140 3 6 0 -1.363037 -1.063801 -0.209221 4 6 0 -0.030620 -0.449706 -0.113691 5 6 0 1.077661 -1.299870 0.076290 6 6 0 2.371621 -0.797598 0.182986 7 6 0 2.597229 0.577433 0.088337 8 6 0 1.516251 1.435518 -0.123531 9 6 0 0.220381 0.931916 -0.227311 10 1 0 -0.594839 1.617107 -0.424426 11 1 0 1.682398 2.505477 -0.219695 12 1 0 3.605733 0.974337 0.166879 13 1 0 3.204193 -1.479089 0.336843 14 1 0 0.911987 -2.372699 0.144708 15 1 0 -1.331624 -2.135832 -0.402685 16 1 0 -3.424378 -1.210423 -0.139782 17 1 0 -3.958769 0.948503 0.700499 18 1 0 -2.260935 1.342445 1.003541 19 1 0 -2.940849 1.550425 -0.599435 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8738503 1.0667035 0.8517916 Standard basis: 6-31G(d) (6D, 7F) There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.9082202150 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= 155 RedAO= T EigKep= 4.62D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Initial guess from the checkpoint file: "/scratch/webmo-13362/535869/Gau-23942.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.001334 -0.001168 0.002335 Ang= -0.34 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -348.963040870 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002607116 0.002875435 0.002172408 2 6 0.000079656 -0.000218916 -0.000091120 3 6 -0.000172013 0.001197928 -0.000335029 4 6 0.000748891 -0.001165329 0.000223863 5 6 -0.000167492 -0.000012332 -0.000226207 6 6 -0.000214315 0.000066502 -0.000471706 7 6 -0.000041192 -0.000102668 -0.000127692 8 6 0.000284508 -0.000068821 0.000294018 9 6 0.000301097 0.000227716 0.000240023 10 1 0.000120987 -0.000174070 0.000034942 11 1 0.000081571 0.000065466 -0.000019379 12 1 0.000018167 0.000032058 -0.000091798 13 1 0.000065637 -0.000053161 0.000030616 14 1 -0.000176563 0.000188025 -0.000069851 15 1 -0.000406064 0.000142150 0.000111604 16 1 -0.000493727 -0.001302210 -0.000022620 17 1 -0.002136020 0.000977068 -0.000842224 18 1 0.000128267 0.001001448 -0.000049760 19 1 -0.000628512 -0.003676290 -0.000760090 ------------------------------------------------------------------- Cartesian Forces: Max 0.003676290 RMS 0.000919254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003420685 RMS 0.000616008 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -2.99D-04 DEPred=-1.78D-04 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 4.77D-01 DXNew= 5.0454D-01 1.4308D+00 Trust test= 1.68D+00 RLast= 4.77D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00011 0.00909 0.01510 0.01734 0.01978 Eigenvalues --- 0.02030 0.02056 0.02084 0.02124 0.02128 Eigenvalues --- 0.02143 0.02149 0.02167 0.03861 0.07067 Eigenvalues --- 0.08132 0.15973 0.15994 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16047 0.16079 Eigenvalues --- 0.18367 0.21965 0.22000 0.22486 0.23409 Eigenvalues --- 0.24210 0.31403 0.32470 0.32797 0.33434 Eigenvalues --- 0.34532 0.34761 0.35042 0.35044 0.35086 Eigenvalues --- 0.35170 0.35475 0.37783 0.41226 0.41659 Eigenvalues --- 0.44472 0.45310 0.46225 0.46778 0.56463 Eigenvalues --- 1.00758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.61402618D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.60676 1.39324 -2.00000 Iteration 1 RMS(Cart)= 0.16396515 RMS(Int)= 0.04903353 Iteration 2 RMS(Cart)= 0.12173634 RMS(Int)= 0.00562929 Iteration 3 RMS(Cart)= 0.00795250 RMS(Int)= 0.00016083 Iteration 4 RMS(Cart)= 0.00004095 RMS(Int)= 0.00015774 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84601 -0.00037 0.00002 -0.00165 -0.00164 2.84437 R2 2.06158 0.00249 -0.00443 -0.00179 -0.00622 2.05537 R3 2.06952 0.00073 -0.00152 -0.00156 -0.00308 2.06644 R4 2.06752 0.00342 -0.00761 -0.00348 -0.01109 2.05643 R5 2.54305 0.00005 -0.00096 -0.00090 -0.00187 2.54118 R6 2.05711 0.00048 -0.00069 0.00002 -0.00067 2.05643 R7 2.77833 0.00100 -0.00059 0.00198 0.00138 2.77971 R8 2.05942 0.00019 -0.00023 -0.00021 -0.00044 2.05899 R9 2.66388 -0.00050 0.00013 -0.00095 -0.00084 2.66305 R10 2.66230 0.00019 -0.00171 -0.00168 -0.00338 2.65891 R11 2.63072 0.00008 0.00030 0.00047 0.00075 2.63148 R12 2.05546 0.00004 -0.00001 0.00004 0.00003 2.05549 R13 2.63924 -0.00015 0.00097 0.00085 0.00182 2.64107 R14 2.05388 0.00005 -0.00001 -0.00006 -0.00007 2.05381 R15 2.63866 -0.00053 0.00113 0.00021 0.00136 2.64002 R16 2.05345 0.00003 0.00002 0.00006 0.00008 2.05353 R17 2.63457 0.00015 0.00037 0.00076 0.00116 2.63572 R18 2.05422 0.00004 -0.00005 -0.00005 -0.00009 2.05412 R19 2.04661 -0.00005 0.00207 0.00180 0.00388 2.05048 A1 1.93035 0.00003 0.00085 -0.00144 -0.00063 1.92971 A2 1.95129 0.00038 -0.00610 -0.00349 -0.00955 1.94174 A3 1.96522 -0.00156 0.00954 0.00564 0.01516 1.98038 A4 1.88574 -0.00021 0.00690 0.00771 0.01463 1.90036 A5 1.86889 0.00015 0.00124 -0.00118 -0.00002 1.86887 A6 1.85795 0.00127 -0.01249 -0.00715 -0.01959 1.83836 A7 2.24924 0.00042 -0.00593 -0.00457 -0.01071 2.23853 A8 2.01081 -0.00029 0.00178 -0.00009 0.00148 2.01229 A9 2.02273 -0.00012 0.00388 0.00426 0.00793 2.03066 A10 2.27494 0.00119 -0.01947 -0.01877 -0.03889 2.23605 A11 2.02908 -0.00100 0.01163 0.00965 0.02061 2.04969 A12 1.97827 -0.00019 0.00724 0.00797 0.01455 1.99282 A13 2.05936 -0.00046 0.00789 0.00775 0.01553 2.07489 A14 2.17225 0.00079 -0.01167 -0.01117 -0.02291 2.14934 A15 2.05132 -0.00033 0.00362 0.00317 0.00661 2.05794 A16 2.12175 0.00005 -0.00226 -0.00259 -0.00492 2.11683 A17 2.07553 -0.00019 0.00206 0.00158 0.00367 2.07921 A18 2.08589 0.00014 0.00021 0.00100 0.00124 2.08713 A19 2.09459 0.00026 -0.00076 -0.00007 -0.00090 2.09370 A20 2.09052 -0.00009 0.00041 0.00032 0.00076 2.09128 A21 2.09807 -0.00017 0.00035 -0.00025 0.00013 2.09820 A22 2.08318 -0.00019 0.00185 0.00151 0.00330 2.08648 A23 2.09976 0.00018 -0.00168 -0.00129 -0.00299 2.09676 A24 2.10018 0.00001 -0.00021 -0.00029 -0.00052 2.09966 A25 2.10470 -0.00002 -0.00134 -0.00178 -0.00315 2.10154 A26 2.09436 -0.00007 0.00074 0.00043 0.00114 2.09550 A27 2.08407 0.00009 0.00056 0.00128 0.00181 2.08588 A28 2.11046 0.00023 -0.00133 -0.00067 -0.00212 2.10835 A29 2.09557 -0.00002 -0.00339 -0.00416 -0.00764 2.08794 A30 2.07679 -0.00021 0.00456 0.00444 0.00891 2.08570 D1 -2.77428 -0.00016 0.14814 0.19558 0.34372 -2.43056 D2 0.33522 -0.00001 0.13030 0.17984 0.31020 0.64543 D3 -0.67206 -0.00016 0.15339 0.20204 0.35541 -0.31665 D4 2.43745 -0.00001 0.13555 0.18630 0.32189 2.75934 D5 1.41875 0.00067 0.13969 0.19429 0.33390 1.75265 D6 -1.75493 0.00082 0.12184 0.17855 0.30037 -1.45455 D7 0.00375 -0.00078 0.02199 0.00450 0.02653 0.03028 D8 3.09630 -0.00055 -0.00772 -0.02650 -0.03433 3.06197 D9 -3.10557 -0.00093 0.03994 0.02040 0.06045 -3.04512 D10 -0.01302 -0.00070 0.01023 -0.01060 -0.00041 -0.01343 D11 2.80865 -0.00035 -0.14543 -0.21806 -0.36345 2.44520 D12 -0.35752 -0.00025 -0.15842 -0.23002 -0.38826 -0.74579 D13 -0.28504 -0.00056 -0.11642 -0.18785 -0.30445 -0.58949 D14 2.83197 -0.00046 -0.12941 -0.19981 -0.32926 2.50272 D15 -3.13634 0.00009 0.00052 0.00544 0.00559 -3.13075 D16 0.00065 -0.00003 0.00266 0.00245 0.00480 0.00545 D17 0.02810 -0.00002 0.01265 0.01677 0.02953 0.05763 D18 -3.11809 -0.00014 0.01479 0.01378 0.02874 -3.08935 D19 3.14066 -0.00004 -0.00010 -0.00308 -0.00354 3.13712 D20 -0.02990 -0.00015 -0.00823 -0.01908 -0.02748 -0.05737 D21 -0.02541 0.00006 -0.01301 -0.01493 -0.02800 -0.05341 D22 3.08722 -0.00005 -0.02115 -0.03093 -0.05194 3.03528 D23 -0.01156 -0.00003 -0.00413 -0.00728 -0.01143 -0.02299 D24 3.13336 -0.00001 -0.00358 -0.00572 -0.00927 3.12409 D25 3.13466 0.00009 -0.00628 -0.00427 -0.01064 3.12401 D26 -0.00361 0.00011 -0.00573 -0.00271 -0.00848 -0.01209 D27 -0.00841 0.00003 -0.00435 -0.00446 -0.00876 -0.01717 D28 -3.13723 -0.00001 0.00151 0.00224 0.00377 -3.13346 D29 3.12984 0.00001 -0.00491 -0.00602 -0.01093 3.11892 D30 0.00102 -0.00003 0.00095 0.00067 0.00160 0.00263 D31 0.01095 0.00001 0.00394 0.00623 0.01021 0.02116 D32 -3.11919 -0.00004 0.01046 0.01299 0.02342 -3.09576 D33 3.13976 0.00005 -0.00192 -0.00048 -0.00236 3.13740 D34 0.00963 0.00000 0.00460 0.00628 0.01085 0.02048 D35 0.00642 -0.00005 0.00497 0.00370 0.00854 0.01496 D36 -3.10652 0.00005 0.01310 0.01967 0.03272 -3.07380 D37 3.13662 -0.00001 -0.00151 -0.00302 -0.00460 3.13201 D38 0.02368 0.00009 0.00661 0.01295 0.01958 0.04325 Item Value Threshold Converged? Maximum Force 0.003421 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 1.039527 0.001800 NO RMS Displacement 0.273465 0.001200 NO Predicted change in Energy=-5.504260D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102688 0.342788 0.083509 2 6 0 0.019232 -0.148101 1.503938 3 6 0 1.026789 -0.405892 2.356393 4 6 0 2.471086 -0.241253 2.131395 5 6 0 3.269834 0.262644 3.177340 6 6 0 4.639991 0.450619 3.014744 7 6 0 5.252268 0.111689 1.804990 8 6 0 4.484362 -0.433864 0.773288 9 6 0 3.111319 -0.617149 0.936175 10 1 0 2.539757 -1.100016 0.150346 11 1 0 4.958992 -0.740054 -0.155438 12 1 0 6.322546 0.250112 1.677614 13 1 0 5.230647 0.856093 3.832005 14 1 0 2.802402 0.513111 4.127026 15 1 0 0.762842 -0.684079 3.376248 16 1 0 -0.988387 -0.251583 1.901700 17 1 0 -0.667977 1.085515 -0.109935 18 1 0 1.080683 0.784662 -0.126366 19 1 0 -0.021135 -0.446213 -0.655652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505176 0.000000 3 C 2.565246 1.344733 0.000000 4 C 3.185004 2.532582 1.470961 0.000000 5 C 4.428208 3.679048 2.480352 1.409223 0.000000 6 C 5.402859 4.898206 3.771242 2.441954 1.392517 7 C 5.434618 5.248123 4.292623 2.822425 2.415819 8 C 4.503115 4.533530 3.802870 2.436151 2.782026 9 C 3.271143 3.178579 2.531189 1.407035 2.412878 10 H 2.832923 3.015194 2.763607 2.160265 3.398904 11 H 4.981298 5.244536 4.677946 3.415857 3.868600 12 H 6.421557 6.318268 5.379231 3.909105 3.401233 13 H 6.372649 5.795442 4.630600 3.422195 2.150711 14 H 4.864925 3.881215 2.670676 2.159023 1.087718 15 H 3.511750 2.084652 1.089568 2.159595 2.687165 16 H 2.202167 1.088219 2.071591 3.467106 4.474833 17 H 1.087653 2.144446 3.343546 4.078920 5.195156 18 H 1.093515 2.157456 2.753982 2.843099 3.997419 19 H 1.088216 2.180442 3.189387 3.744437 5.101449 6 7 8 9 10 6 C 0.000000 7 C 1.397592 0.000000 8 C 2.414675 1.397039 0.000000 9 C 2.792385 2.422747 1.394765 0.000000 10 H 3.875594 3.400558 2.147860 1.085068 0.000000 11 H 3.401399 2.157487 1.086995 2.149562 2.464909 12 H 2.158498 1.086683 2.159757 3.407910 4.297079 13 H 1.086829 2.159489 3.402452 3.879152 4.962042 14 H 2.148909 3.399241 3.869537 3.399184 4.299436 15 H 4.055922 4.822556 4.548375 3.387297 3.706328 16 H 5.780190 6.251968 5.590842 4.227703 4.029253 17 H 6.192030 6.297981 5.443821 4.275101 3.890224 18 H 4.758869 4.645982 3.725481 2.686550 2.399474 19 H 6.000184 5.845921 4.726681 3.517869 2.763196 11 12 13 14 15 11 H 0.000000 12 H 2.489937 0.000000 13 H 4.303624 2.490152 0.000000 14 H 4.955886 4.296534 2.470030 0.000000 15 H 5.484852 5.887986 4.747749 2.481277 0.000000 16 H 6.312031 7.331552 6.605256 4.461717 2.329839 17 H 5.915873 7.263652 7.098259 5.506633 4.163193 18 H 4.167359 5.569310 5.735504 4.596673 3.811368 19 H 5.013803 6.794945 7.029671 5.636193 4.114294 16 17 18 19 16 H 0.000000 17 H 2.436630 0.000000 18 H 3.076997 1.774428 0.000000 19 H 2.741078 1.749972 1.734705 0.000000 Stoichiometry C9H10 Framework group C1[X(C9H10)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.837539 0.881258 0.571441 2 6 0 -2.579231 -0.445336 -0.091116 3 6 0 -1.398498 -0.985314 -0.441256 4 6 0 -0.050785 -0.433079 -0.235264 5 6 0 0.990633 -1.303202 0.144530 6 6 0 2.282310 -0.832075 0.365244 7 6 0 2.571406 0.523212 0.183906 8 6 0 1.562530 1.392307 -0.238657 9 6 0 0.268225 0.919619 -0.454783 10 1 0 -0.488660 1.593071 -0.843318 11 1 0 1.787979 2.439482 -0.423466 12 1 0 3.580119 0.892600 0.348011 13 1 0 3.063852 -1.521629 0.673312 14 1 0 0.776180 -2.361979 0.271541 15 1 0 -1.409247 -1.997108 -0.845380 16 1 0 -3.460046 -1.063508 -0.253126 17 1 0 -3.616851 0.786992 1.324286 18 1 0 -1.932371 1.270317 1.045863 19 1 0 -3.155268 1.657414 -0.121989 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7144701 1.0781853 0.8874125 Standard basis: 6-31G(d) (6D, 7F) There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.7361715327 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= 155 RedAO= T EigKep= 4.75D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Initial guess from the checkpoint file: "/scratch/webmo-13362/535869/Gau-23942.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999890 -0.008351 -0.002285 0.012070 Ang= -1.70 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -348.962760176 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009419849 0.001714834 0.005213586 2 6 -0.000325272 -0.000991096 -0.000520303 3 6 -0.002223215 0.004374981 -0.000021947 4 6 0.004348399 -0.004094781 0.000358857 5 6 -0.000772329 -0.000148864 -0.000744860 6 6 -0.000336484 -0.000385164 -0.001401777 7 6 -0.000168905 -0.000398449 -0.000288065 8 6 0.001061987 -0.000119604 0.000955232 9 6 0.000407193 0.000878605 0.001154456 10 1 -0.000790810 0.001147338 -0.000633810 11 1 0.000170396 0.000338909 -0.000102630 12 1 0.000005704 0.000045903 -0.000280679 13 1 0.000125688 -0.000123609 0.000038202 14 1 -0.000490678 0.000613864 -0.000383219 15 1 -0.001358614 0.000262893 0.000230240 16 1 -0.001341454 -0.002663648 -0.000513744 17 1 -0.003775561 0.003950129 -0.001082124 18 1 0.000123586 0.002841045 0.000504650 19 1 -0.004079482 -0.007243287 -0.002482066 ------------------------------------------------------------------- Cartesian Forces: Max 0.009419849 RMS 0.002359152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007401196 RMS 0.001467716 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 5 4 DE= 2.81D-04 DEPred=-5.50D-04 R=-5.10D-01 Trust test=-5.10D-01 RLast= 1.07D+00 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00144 0.00994 0.01531 0.01743 0.01988 Eigenvalues --- 0.02060 0.02071 0.02122 0.02127 0.02143 Eigenvalues --- 0.02146 0.02166 0.02310 0.03768 0.07078 Eigenvalues --- 0.08026 0.15961 0.15968 0.15993 0.15997 Eigenvalues --- 0.15997 0.16000 0.16002 0.16052 0.16068 Eigenvalues --- 0.18556 0.21952 0.22000 0.22433 0.23418 Eigenvalues --- 0.24183 0.31377 0.32455 0.33152 0.33688 Eigenvalues --- 0.34526 0.34768 0.35041 0.35044 0.35085 Eigenvalues --- 0.35170 0.35548 0.38680 0.41299 0.42416 Eigenvalues --- 0.44450 0.45442 0.46223 0.46774 0.57167 Eigenvalues --- 0.77613 RFO step: Lambda=-2.23111924D-04 EMin= 1.43989034D-03 Quartic linear search produced a step of -0.58033. Iteration 1 RMS(Cart)= 0.13372590 RMS(Int)= 0.00634223 Iteration 2 RMS(Cart)= 0.00987399 RMS(Int)= 0.00004583 Iteration 3 RMS(Cart)= 0.00005646 RMS(Int)= 0.00001823 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84437 -0.00153 0.00095 -0.00107 -0.00012 2.84425 R2 2.05537 0.00557 0.00361 0.00285 0.00646 2.06183 R3 2.06644 0.00116 0.00179 0.00034 0.00213 2.06857 R4 2.05643 0.00740 0.00644 0.00269 0.00912 2.06556 R5 2.54118 -0.00119 0.00108 -0.00059 0.00050 2.54167 R6 2.05643 0.00131 0.00039 0.00067 0.00106 2.05749 R7 2.77971 0.00345 -0.00080 0.00324 0.00243 2.78215 R8 2.05899 0.00048 0.00026 0.00032 0.00058 2.05957 R9 2.66305 -0.00178 0.00049 -0.00093 -0.00045 2.66260 R10 2.65891 -0.00052 0.00196 -0.00079 0.00118 2.66009 R11 2.63148 0.00042 -0.00044 0.00041 -0.00003 2.63144 R12 2.05549 0.00002 -0.00002 -0.00001 -0.00003 2.05546 R13 2.64107 -0.00038 -0.00106 0.00008 -0.00098 2.64009 R14 2.05381 0.00005 0.00004 0.00005 0.00010 2.05391 R15 2.64002 -0.00156 -0.00079 -0.00046 -0.00124 2.63878 R16 2.05353 0.00004 -0.00005 0.00005 0.00000 2.05353 R17 2.63572 0.00046 -0.00067 0.00049 -0.00018 2.63555 R18 2.05412 0.00007 0.00005 0.00005 0.00010 2.05422 R19 2.05048 0.00037 -0.00225 0.00067 -0.00158 2.04890 A1 1.92971 0.00019 0.00037 -0.00095 -0.00059 1.92912 A2 1.94174 0.00149 0.00554 0.00184 0.00738 1.94912 A3 1.98038 -0.00484 -0.00880 -0.00424 -0.01305 1.96733 A4 1.90036 -0.00105 -0.00849 -0.00012 -0.00861 1.89175 A5 1.86887 0.00079 0.00001 -0.00045 -0.00046 1.86841 A6 1.83836 0.00359 0.01137 0.00416 0.01554 1.85390 A7 2.23853 -0.00099 0.00621 -0.00195 0.00423 2.24276 A8 2.01229 0.00030 -0.00086 0.00039 -0.00050 2.01179 A9 2.03066 0.00074 -0.00460 0.00212 -0.00251 2.02815 A10 2.23605 0.00063 0.02257 -0.00458 0.01795 2.25400 A11 2.04969 -0.00158 -0.01196 0.00165 -0.01035 2.03934 A12 1.99282 0.00109 -0.00845 0.00416 -0.00432 1.98850 A13 2.07489 0.00051 -0.00902 0.00300 -0.00602 2.06887 A14 2.14934 -0.00017 0.01330 -0.00360 0.00968 2.15902 A15 2.05794 -0.00032 -0.00384 0.00084 -0.00300 2.05494 A16 2.11683 -0.00030 0.00285 -0.00095 0.00190 2.11873 A17 2.07921 -0.00026 -0.00213 0.00025 -0.00189 2.07732 A18 2.08713 0.00056 -0.00072 0.00071 -0.00001 2.08713 A19 2.09370 0.00074 0.00052 0.00061 0.00113 2.09483 A20 2.09128 -0.00028 -0.00044 -0.00014 -0.00058 2.09070 A21 2.09820 -0.00046 -0.00007 -0.00047 -0.00054 2.09766 A22 2.08648 -0.00050 -0.00192 0.00012 -0.00180 2.08468 A23 2.09676 0.00050 0.00174 0.00006 0.00179 2.09856 A24 2.09966 -0.00000 0.00030 -0.00009 0.00020 2.09986 A25 2.10154 -0.00026 0.00183 -0.00074 0.00109 2.10264 A26 2.09550 -0.00008 -0.00066 0.00008 -0.00058 2.09492 A27 2.08588 0.00035 -0.00105 0.00072 -0.00034 2.08554 A28 2.10835 0.00067 0.00123 0.00043 0.00165 2.11000 A29 2.08794 -0.00072 0.00443 -0.00205 0.00236 2.09030 A30 2.08570 0.00007 -0.00517 0.00193 -0.00326 2.08244 D1 -2.43056 -0.00099 -0.19947 0.05474 -0.14472 -2.57528 D2 0.64543 -0.00009 -0.18002 0.06573 -0.11429 0.53114 D3 -0.31665 -0.00118 -0.20626 0.05517 -0.15107 -0.46772 D4 2.75934 -0.00029 -0.18680 0.06616 -0.12064 2.63869 D5 1.75265 0.00119 -0.19377 0.05893 -0.13484 1.61781 D6 -1.45455 0.00208 -0.17432 0.06992 -0.10441 -1.55896 D7 0.03028 -0.00163 -0.01540 -0.00479 -0.02017 0.01011 D8 3.06197 0.00009 0.01992 0.01014 0.03007 3.09204 D9 -3.04512 -0.00251 -0.03508 -0.01582 -0.05091 -3.09603 D10 -0.01343 -0.00080 0.00024 -0.00089 -0.00067 -0.01409 D11 2.44520 0.00114 0.21092 -0.02615 0.18479 2.62999 D12 -0.74579 0.00182 0.22532 -0.02014 0.20518 -0.54061 D13 -0.58949 -0.00039 0.17668 -0.04056 0.13612 -0.45337 D14 2.50272 0.00029 0.19108 -0.03456 0.15650 2.65922 D15 -3.13075 0.00002 -0.00324 -0.00037 -0.00354 -3.13430 D16 0.00545 -0.00009 -0.00278 0.00061 -0.00212 0.00333 D17 0.05763 -0.00062 -0.01714 -0.00592 -0.02308 0.03455 D18 -3.08935 -0.00073 -0.01668 -0.00494 -0.02165 -3.11100 D19 3.13712 -0.00011 0.00205 -0.00138 0.00074 3.13786 D20 -0.05737 0.00042 0.01595 0.00530 0.02127 -0.03610 D21 -0.05341 0.00059 0.01625 0.00463 0.02090 -0.03251 D22 3.03528 0.00111 0.03014 0.01131 0.04142 3.07671 D23 -0.02299 0.00020 0.00663 0.00288 0.00953 -0.01347 D24 3.12409 0.00015 0.00538 0.00152 0.00690 3.13099 D25 3.12401 0.00031 0.00618 0.00190 0.00810 3.13211 D26 -0.01209 0.00026 0.00492 0.00054 0.00547 -0.00662 D27 -0.01717 0.00021 0.00508 0.00156 0.00664 -0.01053 D28 -3.13346 -0.00017 -0.00219 -0.00228 -0.00447 -3.13793 D29 3.11892 0.00026 0.00634 0.00293 0.00927 3.12819 D30 0.00263 -0.00011 -0.00093 -0.00091 -0.00184 0.00079 D31 0.02116 -0.00022 -0.00592 -0.00279 -0.00873 0.01243 D32 -3.09576 -0.00058 -0.01359 -0.00523 -0.01882 -3.11458 D33 3.13740 0.00016 0.00137 0.00105 0.00241 3.13981 D34 0.02048 -0.00019 -0.00630 -0.00138 -0.00768 0.01280 D35 0.01496 -0.00020 -0.00496 -0.00040 -0.00533 0.00963 D36 -3.07380 -0.00070 -0.01899 -0.00695 -0.02594 -3.09974 D37 3.13201 0.00015 0.00267 0.00201 0.00470 3.13672 D38 0.04325 -0.00035 -0.01136 -0.00454 -0.01590 0.02735 Item Value Threshold Converged? Maximum Force 0.007401 0.000450 NO RMS Force 0.001468 0.000300 NO Maximum Displacement 0.479699 0.001800 NO RMS Displacement 0.135815 0.001200 NO Predicted change in Energy=-3.586102D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080498 0.234873 0.043580 2 6 0 0.012575 -0.105014 1.508241 3 6 0 1.025961 -0.278274 2.375445 4 6 0 2.476046 -0.174288 2.143160 5 6 0 3.302578 0.221040 3.213583 6 6 0 4.680588 0.347070 3.057822 7 6 0 5.273529 0.063990 1.824896 8 6 0 4.474816 -0.356807 0.759596 9 6 0 3.094506 -0.480518 0.916280 10 1 0 2.496967 -0.846170 0.088751 11 1 0 4.929151 -0.603795 -0.196568 12 1 0 6.348968 0.157898 1.700423 13 1 0 5.292327 0.663454 3.898646 14 1 0 2.849532 0.434713 4.179084 15 1 0 0.757456 -0.475491 3.413153 16 1 0 -0.991965 -0.191020 1.919267 17 1 0 -0.777507 0.842307 -0.248462 18 1 0 0.993629 0.786549 -0.201544 19 1 0 0.078287 -0.651490 -0.596031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505114 0.000000 3 C 2.568037 1.344995 0.000000 4 C 3.211589 2.544918 1.472248 0.000000 5 C 4.520057 3.720030 2.476848 1.408987 0.000000 6 C 5.500825 4.939223 3.770012 2.443036 1.392500 7 C 5.492710 5.273184 4.296752 2.825594 2.416146 8 C 4.491413 4.531606 3.809427 2.437754 2.780306 9 C 3.218328 3.160651 2.539477 1.407660 2.411033 10 H 2.647644 2.955751 2.777649 2.161588 3.398900 11 H 4.926507 5.227606 4.685734 3.417093 3.867198 12 H 6.484194 6.344756 5.383336 3.912274 3.402078 13 H 6.496798 5.846397 4.626972 3.422716 2.150382 14 H 4.980952 3.933578 2.662119 2.157628 1.087703 15 H 3.509546 2.078651 1.089875 2.158044 2.646248 16 H 2.202218 1.088779 2.070685 3.475270 4.504237 17 H 1.091071 2.146544 3.375364 4.164004 5.386912 18 H 1.094641 2.163495 2.788505 2.935712 4.161026 19 H 1.093045 2.175067 3.141186 3.671531 5.066609 6 7 8 9 10 6 C 0.000000 7 C 1.397075 0.000000 8 C 2.412390 1.396380 0.000000 9 C 2.790477 2.422853 1.394672 0.000000 10 H 3.873939 3.398807 2.145087 1.084232 0.000000 11 H 3.399556 2.156583 1.087047 2.149313 2.460828 12 H 2.159123 1.086684 2.159288 3.407929 4.294596 13 H 1.086880 2.158737 3.400425 3.877318 4.960676 14 H 2.148877 3.399323 3.867939 3.397581 4.300673 15 H 4.024155 4.817521 4.568830 3.419971 3.770271 16 H 5.810654 6.271391 5.590886 4.217705 3.994077 17 H 6.400591 6.443573 5.480962 4.254289 3.699574 18 H 4.940675 4.790209 3.788102 2.696047 2.238318 19 H 5.960616 5.776101 4.610209 3.378445 2.521277 11 12 13 14 15 11 H 0.000000 12 H 2.488901 0.000000 13 H 4.302161 2.490836 0.000000 14 H 4.954759 4.297259 2.469456 0.000000 15 H 5.518114 5.882145 4.700846 2.406638 0.000000 16 H 6.301329 7.352478 6.643823 4.500602 2.317993 17 H 5.887262 7.419785 7.353460 5.738006 4.183315 18 H 4.173897 5.717721 5.941844 4.770542 3.835955 19 H 4.867518 6.726831 7.008382 5.626843 4.070111 16 17 18 19 16 H 0.000000 17 H 2.410976 0.000000 18 H 3.065299 1.772634 0.000000 19 H 2.772038 1.756308 1.749693 0.000000 Stoichiometry C9H10 Framework group C1[X(C9H10)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.891838 0.897893 0.424504 2 6 0 -2.581195 -0.489947 -0.068212 3 6 0 -1.379743 -1.039897 -0.319375 4 6 0 -0.038795 -0.449773 -0.174029 5 6 0 1.044203 -1.302945 0.116590 6 6 0 2.335859 -0.807361 0.274944 7 6 0 2.582570 0.560117 0.130185 8 6 0 1.527360 1.418290 -0.185962 9 6 0 0.233760 0.920978 -0.342136 10 1 0 -0.564433 1.597636 -0.626002 11 1 0 1.712943 2.480238 -0.325593 12 1 0 3.589787 0.950147 0.249651 13 1 0 3.150445 -1.487924 0.508593 14 1 0 0.861771 -2.370035 0.222127 15 1 0 -1.371708 -2.085195 -0.627781 16 1 0 -3.445192 -1.137332 -0.209075 17 1 0 -3.786594 0.890940 1.048844 18 1 0 -2.065506 1.313518 1.009884 19 1 0 -3.074604 1.603879 -0.389700 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7985813 1.0754871 0.8684099 Standard basis: 6-31G(d) (6D, 7F) There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.4254230951 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= 155 RedAO= T EigKep= 4.66D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/535869/Gau-23942.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999985 -0.002228 -0.001581 0.004746 Ang= -0.63 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999951 0.006540 0.000618 -0.007361 Ang= 1.13 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -348.963353222 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004728414 0.003211367 0.003056029 2 6 -0.000079721 -0.001025570 -0.000346520 3 6 -0.000156731 0.001508409 -0.000527790 4 6 0.001098047 -0.001423624 0.000279401 5 6 -0.000217314 -0.000549374 -0.000213421 6 6 -0.000311987 -0.000000831 -0.000703334 7 6 -0.000086760 -0.000037073 -0.000140332 8 6 0.000326284 -0.000099298 0.000440180 9 6 0.000431284 0.000551794 0.000298198 10 1 0.000217282 -0.000216813 0.000077910 11 1 0.000081741 0.000076680 -0.000009570 12 1 0.000004566 -0.000031306 -0.000118650 13 1 0.000072263 -0.000076092 0.000030169 14 1 -0.000258282 0.000302989 -0.000148446 15 1 -0.000528934 0.000734938 0.000171934 16 1 -0.000666850 -0.001516045 -0.000226517 17 1 -0.002347050 0.001617545 -0.000939199 18 1 -0.000433781 0.001397310 0.000151299 19 1 -0.001872471 -0.004425003 -0.001131342 ------------------------------------------------------------------- Cartesian Forces: Max 0.004728414 RMS 0.001259934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004254116 RMS 0.000847614 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 4 6 DE= -3.12D-04 DEPred=-3.59D-04 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 6.03D-01 DXNew= 4.2426D-01 1.8091D+00 Trust test= 8.71D-01 RLast= 6.03D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00069 0.00974 0.01537 0.01776 0.01983 Eigenvalues --- 0.02052 0.02071 0.02121 0.02126 0.02142 Eigenvalues --- 0.02145 0.02166 0.02310 0.03717 0.07072 Eigenvalues --- 0.07865 0.15971 0.15994 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16016 0.16054 0.16078 Eigenvalues --- 0.17869 0.21949 0.22000 0.22344 0.23438 Eigenvalues --- 0.24224 0.31380 0.32455 0.33015 0.33833 Eigenvalues --- 0.34539 0.34766 0.35041 0.35044 0.35086 Eigenvalues --- 0.35171 0.35530 0.38162 0.41236 0.41535 Eigenvalues --- 0.44428 0.45386 0.46233 0.46784 0.55414 Eigenvalues --- 0.65587 RFO step: Lambda=-2.08919461D-04 EMin= 6.85979674D-04 Quartic linear search produced a step of 0.25863. Iteration 1 RMS(Cart)= 0.06621665 RMS(Int)= 0.00166749 Iteration 2 RMS(Cart)= 0.00261650 RMS(Int)= 0.00001193 Iteration 3 RMS(Cart)= 0.00000523 RMS(Int)= 0.00001133 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84425 -0.00070 -0.00045 -0.00150 -0.00196 2.84230 R2 2.06183 0.00300 0.00006 0.00360 0.00366 2.06549 R3 2.06857 0.00031 -0.00025 -0.00117 -0.00142 2.06715 R4 2.06556 0.00425 -0.00051 0.00415 0.00364 2.06920 R5 2.54167 0.00005 -0.00035 -0.00077 -0.00113 2.54055 R6 2.05749 0.00065 0.00010 0.00090 0.00100 2.05850 R7 2.78215 0.00126 0.00099 0.00184 0.00282 2.78497 R8 2.05957 0.00016 0.00004 0.00018 0.00021 2.05978 R9 2.66260 -0.00080 -0.00033 -0.00120 -0.00153 2.66107 R10 2.66009 0.00017 -0.00057 -0.00101 -0.00158 2.65851 R11 2.63144 0.00006 0.00019 0.00019 0.00038 2.63182 R12 2.05546 0.00004 0.00000 0.00000 0.00001 2.05547 R13 2.64009 -0.00028 0.00022 0.00001 0.00023 2.64032 R14 2.05391 0.00004 0.00001 0.00008 0.00009 2.05399 R15 2.63878 -0.00077 0.00003 -0.00038 -0.00036 2.63842 R16 2.05353 0.00002 0.00002 -0.00001 0.00002 2.05355 R17 2.63555 0.00007 0.00025 0.00009 0.00034 2.63589 R18 2.05422 0.00003 0.00000 -0.00000 -0.00000 2.05422 R19 2.04890 -0.00011 0.00059 0.00123 0.00182 2.05072 A1 1.92912 0.00008 -0.00032 -0.00141 -0.00174 1.92738 A2 1.94912 0.00087 -0.00056 0.00475 0.00419 1.95331 A3 1.96733 -0.00248 0.00055 -0.00761 -0.00708 1.96026 A4 1.89175 -0.00054 0.00156 -0.00116 0.00039 1.89214 A5 1.86841 0.00019 -0.00012 -0.00300 -0.00315 1.86526 A6 1.85390 0.00196 -0.00105 0.00861 0.00757 1.86146 A7 2.24276 0.00088 -0.00168 -0.00095 -0.00263 2.24013 A8 2.01179 -0.00062 0.00025 -0.00090 -0.00065 2.01114 A9 2.02815 -0.00025 0.00140 0.00167 0.00306 2.03121 A10 2.25400 0.00215 -0.00542 -0.00322 -0.00864 2.24536 A11 2.03934 -0.00162 0.00265 0.00048 0.00313 2.04247 A12 1.98850 -0.00052 0.00265 0.00280 0.00544 1.99394 A13 2.06887 -0.00070 0.00246 0.00283 0.00527 2.07414 A14 2.15902 0.00114 -0.00342 -0.00411 -0.00754 2.15148 A15 2.05494 -0.00043 0.00094 0.00105 0.00197 2.05692 A16 2.11873 0.00006 -0.00078 -0.00124 -0.00202 2.11671 A17 2.07732 -0.00026 0.00046 0.00025 0.00071 2.07803 A18 2.08713 0.00020 0.00032 0.00098 0.00129 2.08842 A19 2.09483 0.00035 0.00006 0.00056 0.00062 2.09545 A20 2.09070 -0.00013 0.00005 -0.00016 -0.00011 2.09059 A21 2.09766 -0.00022 -0.00011 -0.00041 -0.00051 2.09714 A22 2.08468 -0.00027 0.00039 0.00011 0.00049 2.08517 A23 2.09856 0.00026 -0.00031 0.00012 -0.00019 2.09837 A24 2.09986 0.00001 -0.00008 -0.00025 -0.00033 2.09953 A25 2.10264 -0.00003 -0.00053 -0.00078 -0.00131 2.10132 A26 2.09492 -0.00008 0.00014 0.00026 0.00040 2.09532 A27 2.08554 0.00010 0.00038 0.00051 0.00089 2.08643 A28 2.11000 0.00032 -0.00012 0.00021 0.00008 2.11008 A29 2.09030 -0.00001 -0.00136 -0.00190 -0.00327 2.08704 A30 2.08244 -0.00032 0.00146 0.00159 0.00305 2.08549 D1 -2.57528 -0.00040 0.05147 0.04316 0.09464 -2.48064 D2 0.53114 -0.00031 0.05067 0.03680 0.08748 0.61862 D3 -0.46772 -0.00045 0.05285 0.04392 0.09676 -0.37096 D4 2.63869 -0.00036 0.05205 0.03755 0.08961 2.72830 D5 1.61781 0.00097 0.05148 0.05307 0.10453 1.72234 D6 -1.55896 0.00105 0.05068 0.04670 0.09737 -1.46159 D7 0.01011 -0.00130 0.00164 -0.02200 -0.02036 -0.01025 D8 3.09204 -0.00102 -0.00110 -0.02055 -0.02166 3.07039 D9 -3.09603 -0.00138 0.00247 -0.01555 -0.01307 -3.10910 D10 -0.01409 -0.00109 -0.00028 -0.01409 -0.01436 -0.02846 D11 2.62999 -0.00014 -0.04621 -0.02696 -0.07317 2.55681 D12 -0.54061 -0.00015 -0.04735 -0.03635 -0.08369 -0.62430 D13 -0.45337 -0.00038 -0.04353 -0.02832 -0.07186 -0.52523 D14 2.65922 -0.00039 -0.04468 -0.03771 -0.08238 2.57684 D15 -3.13430 0.00004 0.00053 -0.00549 -0.00501 -3.13931 D16 0.00333 -0.00016 0.00069 -0.00901 -0.00835 -0.00502 D17 0.03455 0.00002 0.00167 0.00343 0.00511 0.03966 D18 -3.11100 -0.00018 0.00183 -0.00009 0.00177 -3.10923 D19 3.13786 0.00007 -0.00072 0.00722 0.00645 -3.13887 D20 -0.03610 -0.00011 -0.00160 0.00356 0.00193 -0.03417 D21 -0.03251 0.00005 -0.00184 -0.00208 -0.00392 -0.03643 D22 3.07671 -0.00012 -0.00272 -0.00574 -0.00844 3.06826 D23 -0.01347 -0.00007 -0.00049 -0.00235 -0.00285 -0.01632 D24 3.13099 -0.00003 -0.00061 -0.00115 -0.00177 3.12922 D25 3.13211 0.00013 -0.00066 0.00119 0.00051 3.13262 D26 -0.00662 0.00017 -0.00078 0.00238 0.00160 -0.00503 D27 -0.01053 0.00003 -0.00055 -0.00017 -0.00071 -0.01124 D28 -3.13793 0.00003 -0.00018 0.00201 0.00183 -3.13610 D29 3.12819 -0.00001 -0.00043 -0.00137 -0.00180 3.12639 D30 0.00079 -0.00001 -0.00006 0.00081 0.00074 0.00154 D31 0.01243 0.00004 0.00038 0.00152 0.00191 0.01434 D32 -3.11458 -0.00001 0.00119 0.00211 0.00330 -3.11128 D33 3.13981 0.00004 0.00001 -0.00065 -0.00064 3.13918 D34 0.01280 -0.00001 0.00082 -0.00006 0.00076 0.01356 D35 0.00963 -0.00008 0.00083 -0.00038 0.00043 0.01006 D36 -3.09974 0.00009 0.00176 0.00332 0.00507 -3.09467 D37 3.13672 -0.00004 0.00003 -0.00098 -0.00095 3.13576 D38 0.02735 0.00013 0.00095 0.00273 0.00368 0.03103 Item Value Threshold Converged? Maximum Force 0.004254 0.000450 NO RMS Force 0.000848 0.000300 NO Maximum Displacement 0.243998 0.001800 NO RMS Displacement 0.066396 0.001200 NO Predicted change in Energy=-1.472082D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094995 0.289966 0.061796 2 6 0 0.017012 -0.134872 1.502519 3 6 0 1.025210 -0.332613 2.369609 4 6 0 2.475021 -0.198714 2.141503 5 6 0 3.290463 0.248959 3.198669 6 6 0 4.666015 0.396498 3.038342 7 6 0 5.266197 0.080039 1.816954 8 6 0 4.478277 -0.396498 0.767457 9 6 0 3.100220 -0.540282 0.928403 10 1 0 2.507961 -0.953159 0.118212 11 1 0 4.939225 -0.672314 -0.177595 12 1 0 6.339960 0.189281 1.690464 13 1 0 5.270800 0.754905 3.867311 14 1 0 2.831220 0.489265 4.154940 15 1 0 0.754328 -0.575364 3.397115 16 1 0 -0.991079 -0.261409 1.895375 17 1 0 -0.724667 0.971425 -0.179940 18 1 0 1.040015 0.791927 -0.165293 19 1 0 0.016765 -0.558011 -0.626519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504079 0.000000 3 C 2.564938 1.344399 0.000000 4 C 3.198205 2.540509 1.473741 0.000000 5 C 4.478021 3.706715 2.481318 1.408175 0.000000 6 C 5.455768 4.924869 3.772833 2.441117 1.392701 7 C 5.464978 5.262984 4.296706 2.823774 2.416857 8 C 4.492477 4.528979 3.807183 2.437244 2.781782 9 C 3.236000 3.162300 2.534929 1.406824 2.411059 10 H 2.714949 2.964916 2.766300 2.159625 3.398032 11 H 4.944679 5.228748 4.682217 3.416843 3.868633 12 H 6.454633 6.334041 5.383324 3.910464 3.402598 13 H 6.441046 5.829771 4.631505 3.421137 2.150534 14 H 4.927523 3.917225 2.669188 2.157341 1.087706 15 H 3.508258 2.080183 1.089989 2.163149 2.674112 16 H 2.201269 1.089309 2.072532 3.475393 4.504515 17 H 1.093009 2.145845 3.356007 4.122661 5.297002 18 H 1.093890 2.164968 2.773181 2.891699 4.083574 19 H 1.094972 2.170680 3.169313 3.719418 5.099056 6 7 8 9 10 6 C 0.000000 7 C 1.397196 0.000000 8 C 2.412677 1.396191 0.000000 9 C 2.789465 2.421937 1.394854 0.000000 10 H 3.873749 3.400160 2.147914 1.085195 0.000000 11 H 3.399891 2.156658 1.087047 2.150024 2.465242 12 H 2.159122 1.086692 2.158922 3.407186 4.296669 13 H 1.086926 2.158571 3.400429 3.876352 4.960494 14 H 2.149854 3.400406 3.869421 3.397480 4.298868 15 H 4.046546 4.825291 4.562335 3.405728 3.737535 16 H 5.808780 6.267076 5.586081 4.213256 3.984985 17 H 6.304549 6.377508 5.462545 4.259512 3.773964 18 H 4.854639 4.721939 3.755532 2.686149 2.297948 19 H 5.996484 5.825308 4.677002 3.453374 2.629986 11 12 13 14 15 11 H 0.000000 12 H 2.488785 0.000000 13 H 4.302111 2.490320 0.000000 14 H 4.956190 4.298243 2.470799 0.000000 15 H 5.504663 5.890384 4.731725 2.453816 0.000000 16 H 6.295597 7.347737 6.643233 4.503234 2.323841 17 H 5.897589 7.349770 7.236901 5.627433 4.168370 18 H 4.165093 5.647693 5.844896 4.686623 3.826467 19 H 4.944210 6.775666 7.037268 5.646264 4.090713 16 17 18 19 16 H 0.000000 17 H 2.428536 0.000000 18 H 3.079157 1.773847 0.000000 19 H 2.731972 1.757365 1.755592 0.000000 Stoichiometry C9H10 Framework group C1[X(C9H10)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.864525 0.889568 0.498213 2 6 0 -2.580918 -0.466024 -0.088465 3 6 0 -1.388987 -1.019361 -0.372237 4 6 0 -0.042816 -0.445706 -0.197144 5 6 0 1.022936 -1.303491 0.136525 6 6 0 2.314811 -0.815400 0.316639 7 6 0 2.578389 0.546275 0.147755 8 6 0 1.540672 1.406967 -0.215154 9 6 0 0.246601 0.917219 -0.391636 10 1 0 -0.539849 1.590809 -0.716322 11 1 0 1.740720 2.463177 -0.376620 12 1 0 3.586384 0.929234 0.282616 13 1 0 3.117156 -1.497688 0.585216 14 1 0 0.826743 -2.366038 0.261457 15 1 0 -1.393757 -2.047835 -0.733201 16 1 0 -3.457922 -1.086092 -0.270051 17 1 0 -3.706117 0.835893 1.193562 18 1 0 -1.999437 1.292038 1.033223 19 1 0 -3.130901 1.626234 -0.266855 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7654698 1.0765415 0.8767775 Standard basis: 6-31G(d) (6D, 7F) There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.5687233368 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= 155 RedAO= T EigKep= 4.68D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Initial guess from the checkpoint file: "/scratch/webmo-13362/535869/Gau-23942.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999992 -0.002589 -0.000511 0.003004 Ang= -0.46 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -348.963531910 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003579200 0.001360991 0.001970909 2 6 -0.000217755 -0.000402050 0.000047400 3 6 -0.000193123 0.001732695 -0.000400636 4 6 0.000869493 -0.001795306 0.000576011 5 6 -0.000121015 -0.000204252 -0.000261148 6 6 -0.000197181 -0.000038882 -0.000549900 7 6 -0.000036439 -0.000096178 -0.000031268 8 6 0.000204259 -0.000085022 0.000345522 9 6 0.000229926 0.000439862 -0.000020744 10 1 0.000231877 0.000204891 0.000074292 11 1 0.000065627 0.000106865 -0.000021032 12 1 0.000004499 0.000005904 -0.000099191 13 1 0.000064995 -0.000068572 0.000017529 14 1 -0.000194777 0.000249639 -0.000136517 15 1 -0.000423895 0.000312606 0.000096336 16 1 -0.000433894 -0.001121435 -0.000261171 17 1 -0.001601372 0.001271437 -0.000547175 18 1 -0.000126187 0.001050074 0.000242411 19 1 -0.001704237 -0.002923267 -0.001041628 ------------------------------------------------------------------- Cartesian Forces: Max 0.003579200 RMS 0.000912030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003040530 RMS 0.000592254 Search for a local minimum. Step number 7 out of a maximum of 97 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 5 6 7 DE= -1.79D-04 DEPred=-1.47D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-01 DXNew= 7.1352D-01 8.5251D-01 Trust test= 1.21D+00 RLast= 2.84D-01 DXMaxT set to 7.14D-01 ITU= 1 1 -1 1 1 1 0 Eigenvalues --- 0.00111 0.00955 0.01544 0.01799 0.01972 Eigenvalues --- 0.02048 0.02070 0.02121 0.02123 0.02142 Eigenvalues --- 0.02145 0.02166 0.02315 0.03438 0.06718 Eigenvalues --- 0.07089 0.15827 0.15988 0.15996 0.15998 Eigenvalues --- 0.15999 0.16000 0.16008 0.16074 0.16082 Eigenvalues --- 0.16317 0.21956 0.22000 0.22146 0.23441 Eigenvalues --- 0.24076 0.31381 0.32404 0.32459 0.33930 Eigenvalues --- 0.34529 0.34766 0.35039 0.35042 0.35083 Eigenvalues --- 0.35169 0.35555 0.36424 0.39915 0.41310 Eigenvalues --- 0.44283 0.45356 0.46165 0.46732 0.47277 Eigenvalues --- 0.58684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-2.53825714D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.59641 -0.59641 Iteration 1 RMS(Cart)= 0.02452817 RMS(Int)= 0.00052833 Iteration 2 RMS(Cart)= 0.00059814 RMS(Int)= 0.00002333 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00002333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84230 -0.00038 -0.00117 -0.00030 -0.00146 2.84083 R2 2.06549 0.00211 0.00218 0.00480 0.00698 2.07247 R3 2.06715 0.00032 -0.00085 -0.00021 -0.00105 2.06610 R4 2.06920 0.00304 0.00217 0.00666 0.00883 2.07803 R5 2.54055 -0.00000 -0.00067 -0.00000 -0.00067 2.53987 R6 2.05850 0.00044 0.00060 0.00084 0.00144 2.05993 R7 2.78497 0.00100 0.00168 0.00195 0.00364 2.78860 R8 2.05978 0.00013 0.00013 0.00025 0.00038 2.06016 R9 2.66107 -0.00056 -0.00092 -0.00089 -0.00181 2.65926 R10 2.65851 0.00022 -0.00094 0.00048 -0.00046 2.65805 R11 2.63182 0.00008 0.00023 0.00011 0.00033 2.63216 R12 2.05547 0.00002 0.00000 -0.00001 -0.00001 2.05546 R13 2.64032 -0.00026 0.00014 -0.00067 -0.00053 2.63978 R14 2.05399 0.00003 0.00005 0.00010 0.00015 2.05415 R15 2.63842 -0.00056 -0.00021 -0.00069 -0.00090 2.63752 R16 2.05355 0.00002 0.00001 0.00001 0.00002 2.05357 R17 2.63589 0.00005 0.00021 -0.00017 0.00004 2.63593 R18 2.05422 0.00002 -0.00000 0.00002 0.00002 2.05424 R19 2.05072 -0.00026 0.00109 -0.00090 0.00018 2.05090 A1 1.92738 -0.00002 -0.00104 -0.00298 -0.00408 1.92330 A2 1.95331 0.00048 0.00250 0.00503 0.00754 1.96086 A3 1.96026 -0.00159 -0.00422 -0.00726 -0.01154 1.94872 A4 1.89214 -0.00032 0.00023 -0.00303 -0.00279 1.88935 A5 1.86526 0.00004 -0.00188 -0.00533 -0.00733 1.85793 A6 1.86146 0.00145 0.00451 0.01365 0.01817 1.87964 A7 2.24013 0.00052 -0.00157 0.00271 0.00113 2.24126 A8 2.01114 -0.00039 -0.00039 -0.00227 -0.00267 2.00846 A9 2.03121 -0.00011 0.00183 -0.00003 0.00179 2.03300 A10 2.24536 0.00155 -0.00515 0.00693 0.00172 2.24708 A11 2.04247 -0.00119 0.00187 -0.00465 -0.00284 2.03963 A12 1.99394 -0.00034 0.00324 -0.00125 0.00194 1.99588 A13 2.07414 -0.00037 0.00314 -0.00026 0.00287 2.07702 A14 2.15148 0.00077 -0.00450 0.00160 -0.00291 2.14857 A15 2.05692 -0.00039 0.00118 -0.00097 0.00019 2.05711 A16 2.11671 0.00008 -0.00120 0.00037 -0.00084 2.11587 A17 2.07803 -0.00021 0.00042 -0.00085 -0.00043 2.07760 A18 2.08842 0.00013 0.00077 0.00047 0.00124 2.08966 A19 2.09545 0.00027 0.00037 0.00078 0.00115 2.09660 A20 2.09059 -0.00009 -0.00007 -0.00010 -0.00017 2.09042 A21 2.09714 -0.00019 -0.00031 -0.00068 -0.00098 2.09616 A22 2.08517 -0.00021 0.00029 -0.00073 -0.00044 2.08473 A23 2.09837 0.00020 -0.00011 0.00082 0.00070 2.09907 A24 2.09953 0.00001 -0.00020 -0.00001 -0.00021 2.09931 A25 2.10132 0.00001 -0.00078 0.00017 -0.00062 2.10071 A26 2.09532 -0.00008 0.00024 -0.00030 -0.00006 2.09525 A27 2.08643 0.00008 0.00053 0.00019 0.00072 2.08716 A28 2.11008 0.00025 0.00005 0.00079 0.00084 2.11092 A29 2.08704 0.00001 -0.00195 0.00054 -0.00141 2.08562 A30 2.08549 -0.00026 0.00182 -0.00119 0.00063 2.08611 D1 -2.48064 -0.00032 0.05644 0.00901 0.06551 -2.41513 D2 0.61862 -0.00009 0.05218 0.02137 0.07359 0.69222 D3 -0.37096 -0.00042 0.05771 0.00649 0.06420 -0.30676 D4 2.72830 -0.00019 0.05344 0.01885 0.07229 2.80059 D5 1.72234 0.00068 0.06234 0.02253 0.08482 1.80716 D6 -1.46159 0.00091 0.05807 0.03489 0.09291 -1.36868 D7 -0.01025 -0.00074 -0.01215 -0.01711 -0.02924 -0.03949 D8 3.07039 -0.00031 -0.01292 0.00509 -0.00784 3.06255 D9 -3.10910 -0.00096 -0.00780 -0.02955 -0.03733 3.13675 D10 -0.02846 -0.00054 -0.00857 -0.00735 -0.01593 -0.04439 D11 2.55681 0.00016 -0.04364 0.03930 -0.00433 2.55248 D12 -0.62430 0.00036 -0.04992 0.05064 0.00074 -0.62356 D13 -0.52523 -0.00023 -0.04286 0.01772 -0.02515 -0.55038 D14 2.57684 -0.00003 -0.04913 0.02906 -0.02008 2.55676 D15 -3.13931 0.00007 -0.00299 -0.00025 -0.00325 3.14063 D16 -0.00502 -0.00003 -0.00498 -0.00225 -0.00724 -0.01225 D17 0.03966 -0.00015 0.00305 -0.01104 -0.00798 0.03168 D18 -3.10923 -0.00025 0.00105 -0.01303 -0.01197 -3.12120 D19 -3.13887 -0.00003 0.00385 -0.00025 0.00359 -3.13528 D20 -0.03417 -0.00003 0.00115 0.00413 0.00528 -0.02889 D21 -0.03643 0.00017 -0.00234 0.01100 0.00867 -0.02777 D22 3.06826 0.00017 -0.00503 0.01538 0.01036 3.07862 D23 -0.01632 0.00002 -0.00170 0.00361 0.00191 -0.01440 D24 3.12922 0.00003 -0.00105 0.00344 0.00239 3.13161 D25 3.13262 0.00013 0.00031 0.00563 0.00593 3.13856 D26 -0.00503 0.00013 0.00095 0.00546 0.00641 0.00138 D27 -0.01124 0.00006 -0.00043 0.00406 0.00364 -0.00760 D28 -3.13610 -0.00002 0.00109 -0.00111 -0.00002 -3.13612 D29 3.12639 0.00006 -0.00107 0.00424 0.00317 3.12956 D30 0.00154 -0.00003 0.00044 -0.00094 -0.00050 0.00104 D31 0.01434 -0.00004 0.00114 -0.00406 -0.00292 0.01141 D32 -3.11128 -0.00013 0.00197 -0.00831 -0.00634 -3.11762 D33 3.13918 0.00005 -0.00038 0.00113 0.00075 3.13993 D34 0.01356 -0.00004 0.00045 -0.00312 -0.00266 0.01090 D35 0.01006 -0.00008 0.00026 -0.00363 -0.00338 0.00668 D36 -3.09467 -0.00009 0.00302 -0.00805 -0.00503 -3.09969 D37 3.13576 0.00001 -0.00057 0.00058 0.00001 3.13577 D38 0.03103 -0.00000 0.00219 -0.00383 -0.00164 0.02940 Item Value Threshold Converged? Maximum Force 0.003041 0.000450 NO RMS Force 0.000592 0.000300 NO Maximum Displacement 0.121670 0.001800 NO RMS Displacement 0.024612 0.001200 NO Predicted change in Energy=-1.312960D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094941 0.301515 0.064375 2 6 0 0.019440 -0.147995 1.496914 3 6 0 1.026234 -0.337154 2.366991 4 6 0 2.478370 -0.199914 2.143259 5 6 0 3.290451 0.260645 3.196195 6 6 0 4.666423 0.406465 3.036368 7 6 0 5.269713 0.077767 1.820077 8 6 0 4.483757 -0.405406 0.772779 9 6 0 3.105309 -0.546643 0.932807 10 1 0 2.512503 -0.960339 0.123306 11 1 0 4.946028 -0.685283 -0.170442 12 1 0 6.343716 0.185824 1.694503 13 1 0 5.269952 0.773070 3.862769 14 1 0 2.827835 0.515833 4.146963 15 1 0 0.751346 -0.595122 3.389930 16 1 0 -0.988977 -0.310677 1.877543 17 1 0 -0.704137 1.021699 -0.149094 18 1 0 1.052654 0.772108 -0.173754 19 1 0 -0.047620 -0.537366 -0.632167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503305 0.000000 3 C 2.564614 1.344042 0.000000 4 C 3.202174 2.542989 1.475666 0.000000 5 C 4.474511 3.708647 2.484275 1.407219 0.000000 6 C 5.453641 4.926642 3.775184 2.439859 1.392877 7 C 5.469078 5.265052 4.298650 2.823677 2.417566 8 C 4.501475 4.529985 3.807970 2.437626 2.782184 9 C 3.245899 3.162234 2.534428 1.406581 2.410170 10 H 2.727701 2.960078 2.762513 2.158616 3.396859 11 H 4.956002 5.228769 4.682366 3.417329 3.869103 12 H 6.458939 6.336162 5.385292 3.910381 3.403396 13 H 6.436683 5.832110 4.634554 3.419992 2.150657 14 H 4.917536 3.917973 2.672387 2.156212 1.087702 15 H 3.506300 2.078249 1.090190 2.166330 2.686433 16 H 2.199371 1.090068 2.073967 3.479277 4.514284 17 H 1.096705 2.145015 3.342357 4.107989 5.265634 18 H 1.093333 2.169159 2.772462 2.888951 4.077485 19 H 1.099644 2.165431 3.191896 3.767956 5.141585 6 7 8 9 10 6 C 0.000000 7 C 1.396913 0.000000 8 C 2.411708 1.395713 0.000000 9 C 2.787554 2.421112 1.394875 0.000000 10 H 3.872138 3.399839 2.148397 1.085290 0.000000 11 H 3.399077 2.156196 1.087056 2.150494 2.466574 12 H 2.159305 1.086705 2.158373 3.406460 4.296574 13 H 1.087008 2.157785 3.399257 3.874532 4.959014 14 H 2.150765 3.401334 3.869868 3.396564 4.297480 15 H 4.056600 4.830410 4.562495 3.403078 3.729060 16 H 5.817278 6.270997 5.583933 4.208490 3.969858 17 H 6.274440 6.360466 5.459005 4.259353 3.788067 18 H 4.847463 4.716043 3.748991 2.678987 2.284902 19 H 6.047410 5.887778 4.746016 3.519970 2.702568 11 12 13 14 15 11 H 0.000000 12 H 2.488047 0.000000 13 H 4.300990 2.489820 0.000000 14 H 4.956754 4.299406 2.472019 0.000000 15 H 5.502702 5.895672 4.744821 2.473686 0.000000 16 H 6.289584 7.351763 6.655060 4.516795 2.323134 17 H 5.902424 7.332788 7.200459 5.584518 4.154183 18 H 4.157206 5.641759 5.837732 4.678198 3.828831 19 H 5.017130 6.839998 7.085073 5.676051 4.101091 16 17 18 19 16 H 0.000000 17 H 2.442052 0.000000 18 H 3.090065 1.774604 0.000000 19 H 2.690016 1.759278 1.770726 0.000000 Stoichiometry C9H10 Framework group C1[X(C9H10)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.865014 0.884200 0.514337 2 6 0 -2.582006 -0.458321 -0.100051 3 6 0 -1.390723 -1.015056 -0.378153 4 6 0 -0.040993 -0.445930 -0.199511 5 6 0 1.020905 -1.302995 0.144115 6 6 0 2.313419 -0.815628 0.322970 7 6 0 2.580967 0.543849 0.145188 8 6 0 1.545335 1.404776 -0.221262 9 6 0 0.250565 0.916056 -0.395617 10 1 0 -0.536478 1.589901 -0.718651 11 1 0 1.746951 2.460504 -0.383995 12 1 0 3.589508 0.925715 0.279165 13 1 0 3.114235 -1.497518 0.597386 14 1 0 0.820406 -2.363200 0.281445 15 1 0 -1.401095 -2.037339 -0.756761 16 1 0 -3.463265 -1.062005 -0.317299 17 1 0 -3.678273 0.802124 1.245523 18 1 0 -1.990665 1.302544 1.020183 19 1 0 -3.196053 1.613564 -0.239094 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7666465 1.0737325 0.8768088 Standard basis: 6-31G(d) (6D, 7F) There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.4525481602 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= 155 RedAO= T EigKep= 4.67D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Initial guess from the checkpoint file: "/scratch/webmo-13362/535869/Gau-23942.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000809 -0.000156 0.000270 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -348.963670936 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007419 -0.000121111 0.000113974 2 6 -0.000043722 -0.000144184 0.000050446 3 6 0.000320376 0.000431080 -0.000248100 4 6 -0.000404190 -0.000330131 0.000093468 5 6 0.000039295 -0.000091138 0.000014360 6 6 0.000010385 -0.000010517 -0.000006500 7 6 0.000082656 0.000060699 0.000050349 8 6 -0.000121945 -0.000019331 0.000034593 9 6 0.000164820 0.000001063 -0.000204658 10 1 0.000330564 -0.000032840 0.000116992 11 1 -0.000000887 0.000009945 -0.000013989 12 1 0.000002487 -0.000004118 -0.000003491 13 1 -0.000005972 -0.000010314 0.000009666 14 1 -0.000012226 -0.000002335 0.000008107 15 1 -0.000026956 0.000110629 0.000076944 16 1 -0.000007757 -0.000057426 -0.000057453 17 1 -0.000126732 0.000155773 -0.000022909 18 1 -0.000071499 0.000111447 0.000005318 19 1 -0.000136119 -0.000057193 -0.000017119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431080 RMS 0.000134021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001244499 RMS 0.000237700 Search for a local minimum. Step number 8 out of a maximum of 97 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 5 6 7 8 DE= -1.39D-04 DEPred=-1.31D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 1.2000D+00 6.0001D-01 Trust test= 1.06D+00 RLast= 2.00D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00122 0.00887 0.01548 0.01794 0.01978 Eigenvalues --- 0.02047 0.02071 0.02120 0.02125 0.02142 Eigenvalues --- 0.02146 0.02165 0.02371 0.03462 0.06593 Eigenvalues --- 0.07142 0.15778 0.15985 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16007 0.16079 0.16083 Eigenvalues --- 0.16295 0.21970 0.22002 0.22096 0.23449 Eigenvalues --- 0.24045 0.31333 0.32428 0.32615 0.34311 Eigenvalues --- 0.34519 0.34768 0.35039 0.35043 0.35084 Eigenvalues --- 0.35169 0.35489 0.37047 0.39540 0.41326 Eigenvalues --- 0.44278 0.45282 0.46101 0.46375 0.46811 Eigenvalues --- 0.58703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-1.83482579D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17335 -0.41879 0.24544 Iteration 1 RMS(Cart)= 0.01512436 RMS(Int)= 0.00006262 Iteration 2 RMS(Cart)= 0.00011754 RMS(Int)= 0.00000467 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84083 -0.00007 0.00023 -0.00041 -0.00018 2.84065 R2 2.07247 0.00020 0.00031 0.00050 0.00081 2.07328 R3 2.06610 -0.00002 0.00017 -0.00017 -0.00000 2.06610 R4 2.07803 0.00007 0.00064 -0.00016 0.00047 2.07850 R5 2.53987 0.00022 0.00016 -0.00004 0.00012 2.53999 R6 2.05993 -0.00000 0.00000 0.00001 0.00002 2.05995 R7 2.78860 0.00003 -0.00006 -0.00050 -0.00056 2.78804 R8 2.06016 0.00005 0.00001 0.00020 0.00021 2.06037 R9 2.65926 0.00008 0.00006 0.00018 0.00024 2.65950 R10 2.65805 0.00031 0.00031 0.00033 0.00064 2.65869 R11 2.63216 -0.00001 -0.00004 -0.00002 -0.00005 2.63210 R12 2.05546 0.00001 -0.00000 0.00003 0.00003 2.05549 R13 2.63978 -0.00009 -0.00015 -0.00008 -0.00023 2.63955 R14 2.05415 0.00000 0.00001 0.00000 0.00001 2.05415 R15 2.63752 0.00002 -0.00007 0.00019 0.00012 2.63764 R16 2.05357 0.00000 0.00000 -0.00001 -0.00001 2.05357 R17 2.63593 -0.00003 -0.00008 -0.00011 -0.00019 2.63574 R18 2.05424 0.00001 0.00000 0.00003 0.00003 2.05427 R19 2.05090 -0.00026 -0.00042 -0.00007 -0.00048 2.05042 A1 1.92330 -0.00006 -0.00028 -0.00031 -0.00058 1.92271 A2 1.96086 0.00008 0.00028 0.00072 0.00099 1.96185 A3 1.94872 -0.00003 -0.00026 -0.00042 -0.00068 1.94804 A4 1.88935 -0.00007 -0.00058 -0.00073 -0.00131 1.88804 A5 1.85793 -0.00001 -0.00050 0.00000 -0.00048 1.85745 A6 1.87964 0.00009 0.00129 0.00071 0.00200 1.88164 A7 2.24126 0.00071 0.00084 0.00153 0.00236 2.24362 A8 2.00846 -0.00040 -0.00030 -0.00097 -0.00128 2.00719 A9 2.03300 -0.00031 -0.00044 -0.00070 -0.00115 2.03185 A10 2.24708 0.00124 0.00242 0.00316 0.00557 2.25265 A11 2.03963 -0.00063 -0.00126 -0.00165 -0.00292 2.03671 A12 1.99588 -0.00061 -0.00100 -0.00158 -0.00259 1.99329 A13 2.07702 -0.00064 -0.00080 -0.00162 -0.00241 2.07461 A14 2.14857 0.00089 0.00135 0.00194 0.00329 2.15186 A15 2.05711 -0.00025 -0.00045 -0.00046 -0.00092 2.05619 A16 2.11587 0.00019 0.00035 0.00045 0.00080 2.11667 A17 2.07760 -0.00010 -0.00025 -0.00021 -0.00045 2.07714 A18 2.08966 -0.00008 -0.00010 -0.00024 -0.00034 2.08931 A19 2.09660 0.00001 0.00005 -0.00011 -0.00007 2.09653 A20 2.09042 -0.00001 -0.00000 -0.00007 -0.00008 2.09034 A21 2.09616 0.00001 -0.00004 0.00019 0.00014 2.09630 A22 2.08473 -0.00007 -0.00020 -0.00025 -0.00045 2.08428 A23 2.09907 0.00004 0.00017 0.00014 0.00031 2.09938 A24 2.09931 0.00003 0.00005 0.00009 0.00013 2.09944 A25 2.10071 0.00011 0.00022 0.00036 0.00058 2.10128 A26 2.09525 -0.00005 -0.00011 -0.00007 -0.00018 2.09508 A27 2.08716 -0.00006 -0.00009 -0.00030 -0.00040 2.08676 A28 2.11092 0.00002 0.00012 -0.00008 0.00004 2.11096 A29 2.08562 0.00021 0.00056 0.00079 0.00135 2.08697 A30 2.08611 -0.00022 -0.00064 -0.00076 -0.00139 2.08472 D1 -2.41513 0.00003 -0.01187 0.00321 -0.00867 -2.42380 D2 0.69222 -0.00001 -0.00871 -0.00210 -0.01082 0.68139 D3 -0.30676 -0.00004 -0.01262 0.00254 -0.01008 -0.31683 D4 2.80059 -0.00008 -0.00946 -0.00277 -0.01223 2.78835 D5 1.80716 0.00010 -0.01095 0.00368 -0.00726 1.79989 D6 -1.36868 0.00006 -0.00779 -0.00164 -0.00942 -1.37810 D7 -0.03949 -0.00012 -0.00007 -0.00432 -0.00438 -0.04388 D8 3.06255 -0.00013 0.00396 -0.00653 -0.00257 3.05998 D9 3.13675 -0.00008 -0.00326 0.00106 -0.00220 3.13455 D10 -0.04439 -0.00009 0.00076 -0.00114 -0.00038 -0.04477 D11 2.55248 0.00000 0.01721 0.00396 0.02117 2.57366 D12 -0.62356 -0.00004 0.02067 -0.00088 0.01979 -0.60377 D13 -0.55038 0.00002 0.01328 0.00613 0.01941 -0.53098 D14 2.55676 -0.00003 0.01674 0.00128 0.01802 2.57478 D15 3.14063 0.00002 0.00067 -0.00158 -0.00090 3.13973 D16 -0.01225 0.00000 0.00079 -0.00178 -0.00098 -0.01323 D17 0.03168 0.00003 -0.00264 0.00296 0.00032 0.03200 D18 -3.12120 0.00002 -0.00251 0.00276 0.00025 -3.12096 D19 -3.13528 0.00001 -0.00096 0.00156 0.00061 -3.13467 D20 -0.02889 -0.00003 0.00044 0.00014 0.00059 -0.02830 D21 -0.02777 -0.00004 0.00246 -0.00326 -0.00080 -0.02856 D22 3.07862 -0.00008 0.00387 -0.00467 -0.00081 3.07781 D23 -0.01440 -0.00000 0.00103 -0.00054 0.00049 -0.01391 D24 3.13161 -0.00001 0.00085 -0.00050 0.00035 3.13196 D25 3.13856 0.00001 0.00090 -0.00034 0.00057 3.13913 D26 0.00138 0.00001 0.00072 -0.00029 0.00043 0.00181 D27 -0.00760 -0.00003 0.00081 -0.00166 -0.00085 -0.00845 D28 -3.13612 -0.00000 -0.00045 0.00025 -0.00021 -3.13633 D29 3.12956 -0.00002 0.00099 -0.00170 -0.00071 3.12885 D30 0.00104 0.00000 -0.00027 0.00020 -0.00007 0.00097 D31 0.01141 0.00002 -0.00097 0.00135 0.00037 0.01179 D32 -3.11762 0.00003 -0.00191 0.00192 0.00002 -3.11760 D33 3.13993 -0.00001 0.00029 -0.00055 -0.00027 3.13966 D34 0.01090 0.00000 -0.00065 0.00002 -0.00063 0.01027 D35 0.00668 0.00002 -0.00069 0.00116 0.00047 0.00716 D36 -3.09969 0.00005 -0.00212 0.00254 0.00043 -3.09926 D37 3.13577 0.00001 0.00024 0.00059 0.00083 3.13660 D38 0.02940 0.00005 -0.00119 0.00197 0.00079 0.03018 Item Value Threshold Converged? Maximum Force 0.001244 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.050377 0.001800 NO RMS Displacement 0.015149 0.001200 NO Predicted change in Energy=-9.085117D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083777 0.290728 0.059137 2 6 0 0.018106 -0.144215 1.496548 3 6 0 1.028607 -0.322856 2.364647 4 6 0 2.480997 -0.192245 2.140559 5 6 0 3.294072 0.255765 3.198301 6 6 0 4.671159 0.395297 3.042775 7 6 0 5.275298 0.073196 1.825281 8 6 0 4.488634 -0.398042 0.773001 9 6 0 3.109232 -0.533552 0.928847 10 1 0 2.517656 -0.938560 0.114410 11 1 0 4.951229 -0.672892 -0.171557 12 1 0 6.350105 0.176406 1.702567 13 1 0 5.274705 0.751969 3.873504 14 1 0 2.830935 0.506356 4.150055 15 1 0 0.754927 -0.568463 3.391066 16 1 0 -0.988201 -0.303029 1.884350 17 1 0 -0.724245 1.000233 -0.158583 18 1 0 1.034663 0.770381 -0.188097 19 1 0 -0.053716 -0.557449 -0.627492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503209 0.000000 3 C 2.566041 1.344106 0.000000 4 C 3.211268 2.546152 1.475368 0.000000 5 C 4.490163 3.713206 2.482360 1.407345 0.000000 6 C 5.473308 4.932828 3.774094 2.440493 1.392848 7 C 5.488030 5.271944 4.299088 2.824531 2.417390 8 C 4.515171 4.535809 3.809301 2.437862 2.781461 9 C 3.254106 3.166848 2.536713 1.406917 2.409898 10 H 2.727264 2.964631 2.767656 2.159539 3.397001 11 H 4.967280 5.234288 4.684209 3.417447 3.868400 12 H 6.479259 6.343457 5.385717 3.911232 3.403360 13 H 6.458163 5.838227 4.632628 3.420445 2.150587 14 H 4.932442 3.921269 2.669019 2.156055 1.087717 15 H 3.505767 2.076558 1.090303 2.164400 2.676521 16 H 2.198429 1.090077 2.073305 3.480410 4.514042 17 H 1.097132 2.144832 3.345107 4.120878 5.288645 18 H 1.093332 2.169769 2.776995 2.905369 4.103346 19 H 1.099894 2.165055 3.190510 3.770975 5.148368 6 7 8 9 10 6 C 0.000000 7 C 1.396791 0.000000 8 C 2.411343 1.395779 0.000000 9 C 2.787663 2.421483 1.394776 0.000000 10 H 3.871959 3.399312 2.147244 1.085035 0.000000 11 H 3.398734 2.156160 1.087072 2.150176 2.464677 12 H 2.159382 1.086702 2.158509 3.406749 4.295702 13 H 1.087012 2.157765 3.399052 3.874641 4.958830 14 H 2.150541 3.401046 3.869160 3.396327 4.297948 15 H 4.048087 4.826714 4.563318 3.406830 3.739071 16 H 5.818759 6.275066 5.589261 4.213678 3.978394 17 H 6.302778 6.386676 5.476963 4.269724 3.787263 18 H 4.878864 4.745813 3.770787 2.692887 2.282818 19 H 6.058302 5.900186 4.756020 3.525195 2.703260 11 12 13 14 15 11 H 0.000000 12 H 2.488072 0.000000 13 H 4.300858 2.490125 0.000000 14 H 4.956067 4.299258 2.471602 0.000000 15 H 5.505646 5.891678 4.733358 2.457867 0.000000 16 H 6.296061 7.356197 6.655354 4.513792 2.319298 17 H 5.916969 7.361317 7.232341 5.607814 4.153163 18 H 4.174063 5.672860 5.871533 4.702751 3.831600 19 H 5.026995 6.853951 7.096873 5.681360 4.099126 16 17 18 19 16 H 0.000000 17 H 2.437568 0.000000 18 H 3.088563 1.774108 0.000000 19 H 2.692089 1.759505 1.772221 0.000000 Stoichiometry C9H10 Framework group C1[X(C9H10)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.880588 0.882893 0.498959 2 6 0 -2.583582 -0.463396 -0.100149 3 6 0 -1.387771 -1.016669 -0.365752 4 6 0 -0.039179 -0.443975 -0.192460 5 6 0 1.025725 -1.301924 0.139991 6 6 0 2.319270 -0.815372 0.313296 7 6 0 2.585363 0.545046 0.141595 8 6 0 1.546964 1.407200 -0.214238 9 6 0 0.251337 0.919285 -0.383612 10 1 0 -0.536382 1.595633 -0.698817 11 1 0 1.747051 2.463943 -0.372309 12 1 0 3.594524 0.926724 0.271357 13 1 0 3.121860 -1.498729 0.578752 14 1 0 0.826521 -2.362924 0.273129 15 1 0 -1.393692 -2.043678 -0.731782 16 1 0 -3.459619 -1.075503 -0.314978 17 1 0 -3.704490 0.802956 1.219026 18 1 0 -2.016308 1.309004 1.015511 19 1 0 -3.204703 1.604036 -0.265677 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7804326 1.0703099 0.8730035 Standard basis: 6-31G(d) (6D, 7F) There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.2626533534 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= 155 RedAO= T EigKep= 4.67D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Initial guess from the checkpoint file: "/scratch/webmo-13362/535869/Gau-23942.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000065 0.000351 -0.000723 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -348.963682315 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290269 -0.000096817 -0.000020136 2 6 -0.000032551 0.000155876 0.000034312 3 6 0.000236027 0.000153250 -0.000023483 4 6 -0.000333679 -0.000250152 -0.000038076 5 6 0.000047447 0.000002977 0.000041128 6 6 -0.000016014 0.000042367 0.000031244 7 6 0.000036936 -0.000020143 0.000004700 8 6 -0.000048558 0.000017846 0.000004878 9 6 0.000033231 0.000108030 -0.000090891 10 1 0.000122902 -0.000045426 0.000049934 11 1 -0.000001426 -0.000008876 -0.000001368 12 1 -0.000003700 0.000002736 -0.000003816 13 1 -0.000010075 -0.000002525 0.000005191 14 1 -0.000000987 -0.000018050 0.000013097 15 1 0.000042169 0.000016996 0.000023451 16 1 0.000025450 -0.000062780 -0.000020921 17 1 0.000075755 -0.000038530 0.000045494 18 1 0.000075829 -0.000076914 -0.000022372 19 1 0.000041513 0.000120134 -0.000032368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333679 RMS 0.000091278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000351190 RMS 0.000077712 Search for a local minimum. Step number 9 out of a maximum of 97 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 5 6 7 8 9 DE= -1.14D-05 DEPred=-9.09D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.75D-02 DXNew= 1.2000D+00 1.4240D-01 Trust test= 1.25D+00 RLast= 4.75D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00133 0.00689 0.01557 0.01874 0.01976 Eigenvalues --- 0.02043 0.02072 0.02124 0.02127 0.02143 Eigenvalues --- 0.02152 0.02165 0.02377 0.03565 0.06902 Eigenvalues --- 0.07210 0.15944 0.15964 0.15997 0.15999 Eigenvalues --- 0.16000 0.16005 0.16018 0.16036 0.16092 Eigenvalues --- 0.16931 0.21698 0.21998 0.22139 0.23461 Eigenvalues --- 0.24377 0.29654 0.31605 0.32513 0.32850 Eigenvalues --- 0.34518 0.34754 0.35039 0.35043 0.35084 Eigenvalues --- 0.35169 0.35321 0.37186 0.39155 0.41175 Eigenvalues --- 0.42312 0.44862 0.45486 0.46383 0.46844 Eigenvalues --- 0.57298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-5.25864462D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08197 0.05505 -0.14111 0.00409 Iteration 1 RMS(Cart)= 0.00447169 RMS(Int)= 0.00001951 Iteration 2 RMS(Cart)= 0.00002033 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84065 -0.00000 -0.00021 -0.00002 -0.00023 2.84042 R2 2.07328 -0.00009 0.00101 -0.00083 0.00018 2.07346 R3 2.06610 0.00004 -0.00014 0.00014 0.00000 2.06610 R4 2.07850 -0.00008 0.00123 -0.00108 0.00015 2.07865 R5 2.53999 0.00009 -0.00008 0.00011 0.00003 2.54003 R6 2.05995 -0.00002 0.00019 -0.00017 0.00003 2.05997 R7 2.78804 -0.00019 0.00044 -0.00085 -0.00041 2.78764 R8 2.06037 0.00001 0.00007 0.00002 0.00009 2.06046 R9 2.65950 0.00008 -0.00022 0.00032 0.00010 2.65960 R10 2.65869 0.00008 -0.00000 0.00017 0.00017 2.65886 R11 2.63210 -0.00003 0.00004 -0.00007 -0.00004 2.63207 R12 2.05549 0.00001 0.00000 0.00002 0.00002 2.05551 R13 2.63955 0.00000 -0.00009 0.00005 -0.00004 2.63951 R14 2.05415 -0.00000 0.00002 -0.00002 -0.00000 2.05415 R15 2.63764 0.00002 -0.00011 0.00013 0.00002 2.63766 R16 2.05357 -0.00000 0.00000 -0.00001 -0.00001 2.05356 R17 2.63574 -0.00001 -0.00001 -0.00003 -0.00004 2.63570 R18 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R19 2.05042 -0.00009 -0.00002 -0.00015 -0.00018 2.05024 A1 1.92271 -0.00003 -0.00060 0.00023 -0.00038 1.92234 A2 1.96185 -0.00005 0.00110 -0.00097 0.00013 1.96198 A3 1.94804 0.00015 -0.00161 0.00178 0.00016 1.94820 A4 1.88804 0.00004 -0.00049 0.00044 -0.00005 1.88799 A5 1.85745 -0.00002 -0.00103 0.00078 -0.00026 1.85719 A6 1.88164 -0.00009 0.00262 -0.00224 0.00038 1.88202 A7 2.24362 0.00014 0.00036 0.00036 0.00071 2.24434 A8 2.00719 -0.00006 -0.00047 0.00003 -0.00044 2.00675 A9 2.03185 -0.00008 0.00014 -0.00038 -0.00024 2.03161 A10 2.25265 0.00028 0.00073 0.00085 0.00157 2.25421 A11 2.03671 -0.00009 -0.00064 -0.00001 -0.00067 2.03605 A12 1.99329 -0.00019 0.00003 -0.00092 -0.00090 1.99239 A13 2.07461 -0.00028 0.00017 -0.00120 -0.00103 2.07358 A14 2.15186 0.00035 -0.00010 0.00145 0.00135 2.15321 A15 2.05619 -0.00008 -0.00006 -0.00023 -0.00029 2.05590 A16 2.11667 0.00007 -0.00004 0.00031 0.00027 2.11694 A17 2.07714 -0.00003 -0.00010 -0.00008 -0.00018 2.07697 A18 2.08931 -0.00003 0.00014 -0.00023 -0.00009 2.08922 A19 2.09653 -0.00002 0.00015 -0.00019 -0.00004 2.09649 A20 2.09034 -0.00000 -0.00003 -0.00002 -0.00005 2.09029 A21 2.09630 0.00002 -0.00012 0.00021 0.00009 2.09639 A22 2.08428 -0.00001 -0.00010 -0.00005 -0.00015 2.08413 A23 2.09938 0.00001 0.00012 0.00001 0.00013 2.09951 A24 2.09944 0.00000 -0.00002 0.00003 0.00002 2.09946 A25 2.10128 0.00005 -0.00003 0.00024 0.00021 2.10149 A26 2.09508 -0.00002 -0.00002 -0.00005 -0.00008 2.09500 A27 2.08676 -0.00003 0.00006 -0.00019 -0.00013 2.08663 A28 2.11096 -0.00001 0.00012 -0.00012 -0.00000 2.11096 A29 2.08697 0.00008 -0.00007 0.00052 0.00046 2.08743 A30 2.08472 -0.00008 -0.00004 -0.00045 -0.00049 2.08423 D1 -2.42380 0.00004 0.00788 0.00177 0.00965 -2.41414 D2 0.68139 0.00006 0.00884 0.00200 0.01085 0.69224 D3 -0.31683 0.00004 0.00758 0.00184 0.00942 -0.30741 D4 2.78835 0.00006 0.00854 0.00208 0.01061 2.79897 D5 1.79989 -0.00001 0.01060 -0.00047 0.01012 1.81002 D6 -1.37810 0.00002 0.01156 -0.00023 0.01132 -1.36678 D7 -0.04388 0.00004 -0.00428 0.00397 -0.00031 -0.04419 D8 3.05998 0.00002 -0.00120 0.00106 -0.00013 3.05985 D9 3.13455 0.00002 -0.00524 0.00373 -0.00151 3.13304 D10 -0.04477 -0.00001 -0.00216 0.00082 -0.00134 -0.04611 D11 2.57366 -0.00001 0.00144 -0.00039 0.00106 2.57471 D12 -0.60377 0.00001 0.00207 0.00014 0.00221 -0.60156 D13 -0.53098 0.00001 -0.00156 0.00245 0.00089 -0.53009 D14 2.57478 0.00003 -0.00094 0.00298 0.00204 2.57682 D15 3.13973 0.00004 -0.00050 0.00170 0.00120 3.14093 D16 -0.01323 0.00003 -0.00104 0.00197 0.00093 -0.01230 D17 0.03200 0.00001 -0.00109 0.00116 0.00007 0.03208 D18 -3.12096 0.00000 -0.00163 0.00144 -0.00019 -3.12115 D19 -3.13467 -0.00002 0.00051 -0.00152 -0.00100 -3.13567 D20 -0.02830 -0.00006 0.00076 -0.00300 -0.00224 -0.03054 D21 -0.02856 0.00000 0.00114 -0.00101 0.00013 -0.02844 D22 3.07781 -0.00003 0.00139 -0.00250 -0.00111 3.07670 D23 -0.01391 -0.00001 0.00031 -0.00052 -0.00020 -0.01412 D24 3.13196 -0.00000 0.00036 -0.00030 0.00006 3.13202 D25 3.13913 -0.00000 0.00086 -0.00079 0.00006 3.13919 D26 0.00181 0.00000 0.00091 -0.00058 0.00033 0.00214 D27 -0.00845 0.00000 0.00043 -0.00030 0.00013 -0.00832 D28 -3.13633 0.00000 -0.00003 0.00017 0.00014 -3.13619 D29 3.12885 -0.00000 0.00038 -0.00052 -0.00013 3.12871 D30 0.00097 -0.00000 -0.00008 -0.00005 -0.00013 0.00085 D31 0.01179 0.00000 -0.00038 0.00044 0.00006 0.01185 D32 -3.11760 0.00001 -0.00088 0.00109 0.00021 -3.11740 D33 3.13966 0.00000 0.00008 -0.00003 0.00006 3.13971 D34 0.01027 0.00001 -0.00042 0.00062 0.00020 0.01047 D35 0.00716 -0.00000 -0.00043 0.00024 -0.00019 0.00697 D36 -3.09926 0.00003 -0.00067 0.00170 0.00103 -3.09824 D37 3.13660 -0.00001 0.00007 -0.00041 -0.00033 3.13627 D38 0.03018 0.00002 -0.00017 0.00106 0.00088 0.03107 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.027752 0.001800 NO RMS Displacement 0.004472 0.001200 NO Predicted change in Energy=-2.540129D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080656 0.289582 0.058521 2 6 0 0.017880 -0.143815 1.496401 3 6 0 1.029509 -0.321777 2.363354 4 6 0 2.481822 -0.192573 2.139370 5 6 0 3.294117 0.254919 3.198001 6 6 0 4.671277 0.395050 3.043826 7 6 0 5.276603 0.073831 1.826712 8 6 0 4.490847 -0.396961 0.773539 9 6 0 3.111344 -0.532859 0.927935 10 1 0 2.521287 -0.938448 0.112810 11 1 0 4.954335 -0.671336 -0.170728 12 1 0 6.351482 0.177326 1.704915 13 1 0 5.273907 0.751262 3.875415 14 1 0 2.830085 0.504901 4.149494 15 1 0 0.756424 -0.566168 3.390271 16 1 0 -0.987794 -0.303252 1.885629 17 1 0 -0.722031 1.006402 -0.155423 18 1 0 1.034590 0.760532 -0.193656 19 1 0 -0.068401 -0.557589 -0.627066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503088 0.000000 3 C 2.566386 1.344124 0.000000 4 C 3.213721 2.546919 1.475153 0.000000 5 C 4.492646 3.713241 2.481464 1.407399 0.000000 6 C 5.476949 4.933457 3.773507 2.440707 1.392830 7 C 5.492805 5.273579 4.299104 2.824805 2.417328 8 C 4.520219 4.538067 3.809728 2.437919 2.781210 9 C 3.258430 3.169232 2.537523 1.407006 2.409813 10 H 2.732707 2.968638 2.769591 2.159822 3.397027 11 H 4.972793 5.237002 4.684872 3.417468 3.868152 12 H 6.484326 6.345165 5.385726 3.911501 3.403352 13 H 6.461554 5.838380 4.631701 3.420587 2.150538 14 H 4.933739 3.920233 2.667539 2.156004 1.087730 15 H 3.505642 2.076192 1.090349 2.163637 2.674143 16 H 2.198035 1.090091 2.073180 3.480643 4.513163 17 H 1.097228 2.144526 3.343081 4.119259 5.285795 18 H 1.093333 2.169755 2.776638 2.906183 4.106634 19 H 1.099975 2.165125 3.194311 3.780217 5.157309 6 7 8 9 10 6 C 0.000000 7 C 1.396771 0.000000 8 C 2.411232 1.395790 0.000000 9 C 2.787723 2.421614 1.394753 0.000000 10 H 3.871889 3.399107 2.146844 1.084942 0.000000 11 H 3.398625 2.156129 1.087079 2.150082 2.464034 12 H 2.159439 1.086697 2.158525 3.406839 4.295363 13 H 1.087010 2.157801 3.399005 3.874697 4.958753 14 H 2.150478 3.400969 3.868922 3.396246 4.298072 15 H 4.045990 4.825592 4.563095 3.407324 3.741000 16 H 5.818430 6.276012 5.591157 4.215784 3.982463 17 H 6.300533 6.386091 5.477819 4.270569 3.791240 18 H 4.882659 4.748486 3.771071 2.691420 2.278316 19 H 6.070215 5.915132 4.772237 3.539693 2.720102 11 12 13 14 15 11 H 0.000000 12 H 2.488028 0.000000 13 H 4.300835 2.490309 0.000000 14 H 4.955833 4.299245 2.471453 0.000000 15 H 5.505836 5.890491 4.730607 2.454318 0.000000 16 H 6.298650 7.357213 6.654333 4.511585 2.318484 17 H 5.919136 7.360898 7.229386 5.603690 4.150994 18 H 4.173150 5.675742 5.876158 4.706602 3.831716 19 H 5.044707 6.869726 7.108142 5.687322 4.101147 16 17 18 19 16 H 0.000000 17 H 2.439614 0.000000 18 H 3.089514 1.774156 0.000000 19 H 2.687676 1.759473 1.772534 0.000000 Stoichiometry C9H10 Framework group C1[X(C9H10)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884239 0.882102 0.497707 2 6 0 -2.584036 -0.463983 -0.099959 3 6 0 -1.387313 -1.015720 -0.364741 4 6 0 -0.038897 -0.442758 -0.192786 5 6 0 1.025611 -1.301536 0.139017 6 6 0 2.319494 -0.816117 0.312827 7 6 0 2.586615 0.544198 0.142064 8 6 0 1.548734 1.407231 -0.213188 9 6 0 0.252719 0.920510 -0.382849 10 1 0 -0.533827 1.597858 -0.698513 11 1 0 1.749587 2.463913 -0.370740 12 1 0 3.596016 0.925149 0.272055 13 1 0 3.121522 -1.500357 0.577697 14 1 0 0.825645 -2.362488 0.271498 15 1 0 -1.392319 -2.043172 -0.729676 16 1 0 -3.458994 -1.077363 -0.315627 17 1 0 -3.701892 0.798884 1.224637 18 1 0 -2.018527 1.314860 1.006275 19 1 0 -3.219348 1.599151 -0.266157 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7825752 1.0692579 0.8722637 Standard basis: 6-31G(d) (6D, 7F) There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.2108846990 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= 155 RedAO= T EigKep= 4.67D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Initial guess from the checkpoint file: "/scratch/webmo-13362/535869/Gau-23942.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000127 0.000056 -0.000026 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -348.963685098 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231155 -0.000057903 -0.000055161 2 6 -0.000005285 0.000028111 -0.000035466 3 6 0.000093776 0.000006236 0.000040892 4 6 -0.000176307 -0.000053182 -0.000093917 5 6 0.000048463 0.000026627 0.000040924 6 6 -0.000005249 0.000010891 0.000043030 7 6 0.000012287 -0.000008892 -0.000009121 8 6 -0.000010968 0.000010225 0.000001421 9 6 0.000012525 0.000035170 0.000008883 10 1 0.000021374 -0.000022102 0.000002576 11 1 -0.000004924 -0.000006260 0.000000109 12 1 -0.000003048 0.000004499 -0.000000585 13 1 -0.000005416 0.000001394 0.000001955 14 1 0.000006642 -0.000018114 0.000007174 15 1 0.000033210 0.000002245 0.000000727 16 1 0.000019249 0.000022631 0.000007810 17 1 0.000090737 -0.000051821 0.000034249 18 1 0.000022577 -0.000067476 -0.000028424 19 1 0.000081511 0.000137722 0.000032921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231155 RMS 0.000054948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137521 RMS 0.000035637 Search for a local minimum. Step number 10 out of a maximum of 97 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 5 6 7 8 9 10 DE= -2.78D-06 DEPred=-2.54D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-02 DXNew= 1.2000D+00 7.8159D-02 Trust test= 1.10D+00 RLast= 2.61D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00130 0.00653 0.01579 0.01838 0.01969 Eigenvalues --- 0.02059 0.02078 0.02122 0.02126 0.02142 Eigenvalues --- 0.02157 0.02167 0.02400 0.03494 0.06802 Eigenvalues --- 0.07143 0.15743 0.15960 0.15996 0.16000 Eigenvalues --- 0.16000 0.16004 0.16012 0.16051 0.16137 Eigenvalues --- 0.16313 0.21636 0.21998 0.22161 0.23422 Eigenvalues --- 0.24094 0.28734 0.31491 0.32523 0.32839 Eigenvalues --- 0.34517 0.34764 0.35039 0.35042 0.35083 Eigenvalues --- 0.35169 0.35447 0.36563 0.39342 0.41077 Eigenvalues --- 0.42829 0.45220 0.45639 0.46364 0.46854 Eigenvalues --- 0.57217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-1.08956751D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.63479 -0.61746 -0.06769 0.07276 -0.02240 Iteration 1 RMS(Cart)= 0.00246021 RMS(Int)= 0.00000647 Iteration 2 RMS(Cart)= 0.00000670 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84042 0.00000 -0.00012 -0.00000 -0.00012 2.84030 R2 2.07346 -0.00011 -0.00014 -0.00009 -0.00024 2.07323 R3 2.06610 -0.00000 0.00002 -0.00002 0.00001 2.06611 R4 2.07865 -0.00014 -0.00026 -0.00009 -0.00034 2.07831 R5 2.54003 0.00005 0.00003 0.00005 0.00008 2.54011 R6 2.05997 -0.00002 -0.00003 0.00001 -0.00002 2.05995 R7 2.78764 -0.00010 -0.00039 0.00005 -0.00033 2.78730 R8 2.06046 -0.00001 0.00004 -0.00005 -0.00000 2.06046 R9 2.65960 0.00008 0.00012 0.00011 0.00023 2.65983 R10 2.65886 -0.00001 0.00011 -0.00012 -0.00001 2.65884 R11 2.63207 -0.00002 -0.00003 -0.00001 -0.00004 2.63202 R12 2.05551 -0.00000 0.00002 -0.00002 -0.00000 2.05551 R13 2.63951 0.00001 0.00000 0.00003 0.00003 2.63954 R14 2.05415 -0.00000 -0.00001 0.00000 -0.00001 2.05415 R15 2.63766 0.00002 0.00005 -0.00004 0.00001 2.63767 R16 2.05356 -0.00000 -0.00001 -0.00000 -0.00001 2.05355 R17 2.63570 -0.00000 -0.00003 0.00003 0.00000 2.63570 R18 2.05428 -0.00000 0.00001 -0.00001 0.00000 2.05428 R19 2.05024 -0.00001 -0.00009 0.00008 -0.00001 2.05023 A1 1.92234 -0.00001 -0.00008 0.00010 0.00002 1.92236 A2 1.96198 -0.00002 -0.00019 0.00008 -0.00010 1.96188 A3 1.94820 0.00009 0.00051 -0.00010 0.00042 1.94862 A4 1.88799 0.00002 0.00010 -0.00002 0.00008 1.88807 A5 1.85719 0.00000 0.00012 0.00015 0.00027 1.85746 A6 1.88202 -0.00008 -0.00047 -0.00022 -0.00069 1.88133 A7 2.24434 0.00004 0.00038 -0.00009 0.00029 2.24462 A8 2.00675 -0.00001 -0.00018 0.00009 -0.00009 2.00665 A9 2.03161 -0.00003 -0.00019 -0.00002 -0.00021 2.03140 A10 2.25421 0.00004 0.00081 -0.00033 0.00049 2.25470 A11 2.03605 0.00001 -0.00026 0.00019 -0.00007 2.03598 A12 1.99239 -0.00006 -0.00059 0.00014 -0.00045 1.99194 A13 2.07358 -0.00009 -0.00072 0.00012 -0.00060 2.07298 A14 2.15321 0.00011 0.00089 -0.00010 0.00079 2.15400 A15 2.05590 -0.00002 -0.00016 -0.00002 -0.00018 2.05572 A16 2.11694 0.00003 0.00018 0.00000 0.00018 2.11712 A17 2.07697 -0.00001 -0.00008 -0.00000 -0.00008 2.07688 A18 2.08922 -0.00002 -0.00010 0.00000 -0.00010 2.08913 A19 2.09649 -0.00002 -0.00007 -0.00002 -0.00009 2.09640 A20 2.09029 0.00000 -0.00003 0.00003 -0.00000 2.09029 A21 2.09639 0.00002 0.00010 -0.00000 0.00009 2.09648 A22 2.08413 0.00000 -0.00007 0.00002 -0.00005 2.08408 A23 2.09951 -0.00000 0.00005 -0.00000 0.00005 2.09956 A24 2.09946 -0.00000 0.00002 -0.00001 0.00000 2.09946 A25 2.10149 0.00002 0.00014 -0.00001 0.00013 2.10162 A26 2.09500 -0.00000 -0.00004 0.00002 -0.00002 2.09498 A27 2.08663 -0.00002 -0.00011 -0.00000 -0.00011 2.08652 A28 2.11096 -0.00000 -0.00004 0.00004 -0.00000 2.11096 A29 2.08743 0.00002 0.00031 -0.00013 0.00018 2.08761 A30 2.08423 -0.00002 -0.00030 0.00011 -0.00019 2.08404 D1 -2.41414 0.00003 0.00480 0.00054 0.00534 -2.40880 D2 0.69224 0.00002 0.00495 -0.00027 0.00468 0.69692 D3 -0.30741 0.00004 0.00474 0.00065 0.00539 -0.30203 D4 2.79897 0.00003 0.00489 -0.00017 0.00473 2.80370 D5 1.81002 -0.00002 0.00437 0.00036 0.00473 1.81474 D6 -1.36678 -0.00003 0.00452 -0.00046 0.00407 -1.36272 D7 -0.04419 0.00004 0.00075 0.00005 0.00080 -0.04338 D8 3.05985 0.00001 -0.00022 -0.00005 -0.00027 3.05958 D9 3.13304 0.00005 0.00059 0.00088 0.00147 3.13451 D10 -0.04611 0.00002 -0.00038 0.00077 0.00040 -0.04571 D11 2.57471 -0.00001 -0.00038 -0.00006 -0.00044 2.57427 D12 -0.60156 -0.00000 -0.00017 0.00018 0.00002 -0.60154 D13 -0.53009 0.00002 0.00056 0.00004 0.00060 -0.52949 D14 2.57682 0.00002 0.00077 0.00028 0.00106 2.57787 D15 3.14093 0.00001 0.00080 -0.00002 0.00078 -3.14148 D16 -0.01230 0.00002 0.00075 0.00020 0.00096 -0.01134 D17 0.03208 0.00001 0.00057 -0.00025 0.00032 0.03240 D18 -3.12115 0.00001 0.00053 -0.00002 0.00050 -3.12065 D19 -3.13567 -0.00001 -0.00066 -0.00012 -0.00079 -3.13646 D20 -0.03054 -0.00002 -0.00164 0.00036 -0.00127 -0.03181 D21 -0.02844 -0.00001 -0.00046 0.00012 -0.00034 -0.02877 D22 3.07670 -0.00001 -0.00143 0.00061 -0.00082 3.07587 D23 -0.01412 -0.00000 -0.00028 0.00025 -0.00003 -0.01415 D24 3.13202 -0.00000 -0.00012 0.00003 -0.00008 3.13193 D25 3.13919 -0.00001 -0.00024 0.00003 -0.00021 3.13898 D26 0.00214 -0.00001 -0.00007 -0.00019 -0.00026 0.00188 D27 -0.00832 -0.00000 -0.00013 -0.00012 -0.00026 -0.00858 D28 -3.13619 -0.00000 0.00013 -0.00033 -0.00020 -3.13639 D29 3.12871 -0.00000 -0.00030 0.00010 -0.00020 3.12851 D30 0.00085 -0.00000 -0.00004 -0.00011 -0.00015 0.00070 D31 0.01185 0.00000 0.00024 0.00000 0.00024 0.01209 D32 -3.11740 0.00001 0.00052 -0.00019 0.00034 -3.11706 D33 3.13971 0.00000 -0.00002 0.00021 0.00019 3.13990 D34 0.01047 0.00001 0.00027 0.00002 0.00029 0.01076 D35 0.00697 0.00000 0.00007 -0.00000 0.00007 0.00703 D36 -3.09824 0.00001 0.00103 -0.00048 0.00054 -3.09769 D37 3.13627 -0.00000 -0.00022 0.00019 -0.00003 3.13624 D38 0.03107 0.00001 0.00074 -0.00029 0.00045 0.03152 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.013491 0.001800 NO RMS Displacement 0.002460 0.001200 NO Predicted change in Energy=-5.425293D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079407 0.289068 0.058363 2 6 0 0.017740 -0.143703 1.496412 3 6 0 1.029869 -0.322075 2.362762 4 6 0 2.482026 -0.193304 2.138674 5 6 0 3.293906 0.254274 3.197749 6 6 0 4.671028 0.395230 3.044204 7 6 0 5.276939 0.074727 1.827174 8 6 0 4.491770 -0.396430 0.773721 9 6 0 3.112281 -0.533174 0.927512 10 1 0 2.523062 -0.939538 0.112173 11 1 0 4.955736 -0.670556 -0.170383 12 1 0 6.351771 0.178999 1.705662 13 1 0 5.273098 0.751547 3.876150 14 1 0 2.829452 0.503511 4.149232 15 1 0 0.757239 -0.565630 3.389996 16 1 0 -0.987715 -0.301694 1.886759 17 1 0 -0.719582 1.010374 -0.153701 18 1 0 1.035453 0.754433 -0.196192 19 1 0 -0.075541 -0.557031 -0.626948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503023 0.000000 3 C 2.566540 1.344167 0.000000 4 C 3.214491 2.547090 1.474977 0.000000 5 C 4.493324 3.712977 2.480977 1.407521 0.000000 6 C 5.478093 4.933478 3.773186 2.440919 1.392807 7 C 5.494449 5.274115 4.299059 2.824962 2.417258 8 C 4.522233 4.539064 3.809900 2.437914 2.781044 9 C 3.260341 3.170413 2.537901 1.406999 2.409780 10 H 2.735657 2.970877 2.770566 2.159920 3.397082 11 H 4.975117 5.238281 4.685157 3.417419 3.867985 12 H 6.486005 6.345697 5.385675 3.911653 3.403311 13 H 6.462492 5.838101 4.631199 3.420767 2.150514 14 H 4.933958 3.919447 2.666752 2.156061 1.087730 15 H 3.505673 2.076185 1.090347 2.163175 2.672804 16 H 2.197904 1.090079 2.073075 3.480562 4.512214 17 H 1.097104 2.144390 3.341943 4.117538 5.283180 18 H 1.093337 2.169630 2.776174 2.905577 4.107262 19 H 1.099793 2.165225 3.196169 3.784456 5.161366 6 7 8 9 10 6 C 0.000000 7 C 1.396787 0.000000 8 C 2.411214 1.395794 0.000000 9 C 2.787833 2.421710 1.394755 0.000000 10 H 3.871972 3.399087 2.146723 1.084936 0.000000 11 H 3.398607 2.156120 1.087080 2.150018 2.463755 12 H 2.159478 1.086693 2.158526 3.406906 4.295269 13 H 1.087007 2.157870 3.399027 3.874804 4.958829 14 H 2.150398 3.400882 3.868755 3.396202 4.298151 15 H 4.044821 4.824952 4.562921 3.407507 3.741933 16 H 5.817797 6.276236 5.592189 4.217073 3.985167 17 H 6.297910 6.384165 5.476988 4.270215 3.793098 18 H 4.883298 4.748285 3.769793 2.689582 2.275435 19 H 6.075695 5.922066 4.779957 3.546705 2.728617 11 12 13 14 15 11 H 0.000000 12 H 2.488012 0.000000 13 H 4.300875 2.490454 0.000000 14 H 4.955663 4.299194 2.471336 0.000000 15 H 5.505878 5.889842 4.729090 2.452258 0.000000 16 H 6.300199 7.357439 6.653178 4.509756 2.318242 17 H 5.919040 7.358835 7.226265 5.600695 4.150009 18 H 4.171316 5.675509 5.877211 4.707876 3.831541 19 H 5.053225 6.877001 7.113241 5.689958 4.102369 16 17 18 19 16 H 0.000000 17 H 2.440675 0.000000 18 H 3.089870 1.774108 0.000000 19 H 2.686258 1.759407 1.771947 0.000000 Stoichiometry C9H10 Framework group C1[X(C9H10)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.885524 0.881857 0.497404 2 6 0 -2.584211 -0.464203 -0.099597 3 6 0 -1.387174 -1.015177 -0.364765 4 6 0 -0.038943 -0.442072 -0.193353 5 6 0 1.025320 -1.301355 0.138449 6 6 0 2.319345 -0.816611 0.312892 7 6 0 2.587029 0.543687 0.142747 8 6 0 1.549594 1.407143 -0.212801 9 6 0 0.253420 0.921071 -0.383117 10 1 0 -0.532419 1.598897 -0.699497 11 1 0 1.750925 2.463760 -0.370188 12 1 0 3.596472 0.924289 0.273387 13 1 0 3.120957 -1.501320 0.577798 14 1 0 0.824959 -2.362316 0.270257 15 1 0 -1.391650 -2.042932 -0.728847 16 1 0 -3.458647 -1.078795 -0.313864 17 1 0 -3.698988 0.797291 1.228678 18 1 0 -2.018454 1.318124 1.000642 19 1 0 -3.226301 1.596959 -0.265515 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7830086 1.0688982 0.8720377 Standard basis: 6-31G(d) (6D, 7F) There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.1941348161 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= 155 RedAO= T EigKep= 4.67D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Initial guess from the checkpoint file: "/scratch/webmo-13362/535869/Gau-23942.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000051 0.000014 0.000019 Ang= -0.01 deg. 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) = -348.963685687 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019006 -0.000013877 -0.000014456 2 6 0.000010101 0.000007349 -0.000011535 3 6 -0.000005724 -0.000000073 0.000023051 4 6 -0.000014178 0.000001390 -0.000034653 5 6 0.000018656 0.000002577 0.000013585 6 6 -0.000012805 0.000004276 0.000012273 7 6 -0.000001019 -0.000006631 -0.000010472 8 6 0.000009973 0.000006353 -0.000000158 9 6 -0.000002766 0.000001692 0.000017369 10 1 -0.000006323 -0.000002249 -0.000004896 11 1 -0.000002072 -0.000002709 0.000000371 12 1 -0.000000120 -0.000001096 0.000001153 13 1 -0.000001252 -0.000000401 0.000000412 14 1 0.000000570 -0.000002396 0.000001051 15 1 0.000003948 -0.000003253 -0.000004571 16 1 0.000002260 0.000000954 -0.000000459 17 1 0.000015715 -0.000007665 0.000006244 18 1 -0.000008599 -0.000008084 -0.000004864 19 1 0.000012639 0.000023844 0.000010553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034653 RMS 0.000010253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026591 RMS 0.000006025 Search for a local minimum. Step number 11 out of a maximum of 97 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 5 6 7 8 9 10 11 DE= -5.88D-07 DEPred=-5.43D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.24D-02 DXMaxT set to 7.14D-01 ITU= 0 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00128 0.00654 0.01583 0.01862 0.01965 Eigenvalues --- 0.02057 0.02079 0.02121 0.02126 0.02143 Eigenvalues --- 0.02159 0.02167 0.02389 0.03454 0.06627 Eigenvalues --- 0.07116 0.15590 0.15960 0.15994 0.16000 Eigenvalues --- 0.16000 0.16003 0.16013 0.16054 0.16106 Eigenvalues --- 0.16463 0.21826 0.21998 0.22083 0.23394 Eigenvalues --- 0.23960 0.29046 0.31560 0.32526 0.32724 Eigenvalues --- 0.34518 0.34766 0.35038 0.35043 0.35083 Eigenvalues --- 0.35169 0.35501 0.36175 0.39077 0.41079 Eigenvalues --- 0.42762 0.45184 0.45333 0.46409 0.46819 Eigenvalues --- 0.57362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-9.68509594D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.92515 0.14336 -0.06591 -0.00899 0.00805 RFO-DIIS coefs: -0.00166 Iteration 1 RMS(Cart)= 0.00011072 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84030 -0.00000 -0.00000 -0.00000 -0.00001 2.84030 R2 2.07323 -0.00002 -0.00001 -0.00004 -0.00005 2.07318 R3 2.06611 -0.00001 0.00000 -0.00003 -0.00002 2.06609 R4 2.07831 -0.00003 -0.00001 -0.00006 -0.00007 2.07824 R5 2.54011 -0.00000 -0.00000 0.00000 0.00000 2.54011 R6 2.05995 -0.00000 -0.00000 -0.00000 -0.00001 2.05994 R7 2.78730 -0.00001 -0.00002 -0.00000 -0.00002 2.78728 R8 2.06046 -0.00000 0.00000 -0.00002 -0.00001 2.06045 R9 2.65983 0.00002 -0.00000 0.00004 0.00004 2.65987 R10 2.65884 -0.00001 0.00001 -0.00004 -0.00002 2.65882 R11 2.63202 -0.00001 -0.00000 -0.00002 -0.00002 2.63200 R12 2.05551 -0.00000 0.00000 -0.00000 -0.00000 2.05551 R13 2.63954 0.00001 -0.00000 0.00002 0.00002 2.63957 R14 2.05415 -0.00000 -0.00000 -0.00000 -0.00000 2.05414 R15 2.63767 -0.00000 0.00001 -0.00001 -0.00001 2.63766 R16 2.05355 -0.00000 -0.00000 -0.00000 -0.00000 2.05355 R17 2.63570 0.00000 -0.00000 0.00001 0.00001 2.63571 R18 2.05428 -0.00000 0.00000 -0.00000 -0.00000 2.05428 R19 2.05023 0.00001 -0.00001 0.00003 0.00002 2.05025 A1 1.92236 -0.00000 -0.00001 -0.00001 -0.00001 1.92234 A2 1.96188 0.00001 -0.00002 0.00004 0.00002 1.96190 A3 1.94862 0.00001 0.00004 0.00002 0.00006 1.94868 A4 1.88807 -0.00000 0.00001 -0.00002 -0.00002 1.88805 A5 1.85746 0.00000 0.00000 0.00004 0.00005 1.85751 A6 1.88133 -0.00001 -0.00002 -0.00007 -0.00009 1.88124 A7 2.24462 0.00000 0.00002 0.00002 0.00004 2.24466 A8 2.00665 -0.00000 -0.00001 0.00000 -0.00001 2.00664 A9 2.03140 -0.00000 -0.00001 -0.00002 -0.00003 2.03137 A10 2.25470 -0.00002 0.00006 -0.00010 -0.00004 2.25466 A11 2.03598 0.00001 -0.00002 0.00007 0.00004 2.03602 A12 1.99194 0.00001 -0.00004 0.00004 0.00000 1.99194 A13 2.07298 0.00000 -0.00004 0.00002 -0.00003 2.07295 A14 2.15400 -0.00000 0.00005 -0.00002 0.00003 2.15403 A15 2.05572 0.00000 -0.00001 0.00000 -0.00001 2.05572 A16 2.11712 -0.00000 0.00001 -0.00001 0.00000 2.11712 A17 2.07688 0.00000 -0.00000 0.00000 0.00000 2.07688 A18 2.08913 0.00000 -0.00001 0.00000 -0.00000 2.08912 A19 2.09640 -0.00000 -0.00000 -0.00000 -0.00001 2.09639 A20 2.09029 0.00000 -0.00000 0.00000 -0.00000 2.09029 A21 2.09648 0.00000 0.00001 0.00000 0.00001 2.09649 A22 2.08408 0.00000 -0.00000 0.00001 0.00001 2.08409 A23 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A24 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A25 2.10162 -0.00000 0.00001 -0.00001 -0.00000 2.10162 A26 2.09498 0.00000 -0.00000 0.00002 0.00002 2.09499 A27 2.08652 -0.00000 -0.00000 -0.00001 -0.00001 2.08651 A28 2.11096 0.00000 -0.00001 0.00001 0.00001 2.11096 A29 2.08761 -0.00000 0.00003 -0.00003 -0.00001 2.08760 A30 2.08404 0.00000 -0.00002 0.00002 -0.00000 2.08404 D1 -2.40880 0.00000 -0.00002 0.00003 0.00001 -2.40879 D2 0.69692 0.00000 0.00004 0.00004 0.00008 0.69700 D3 -0.30203 0.00000 -0.00003 0.00002 -0.00001 -0.30204 D4 2.80370 0.00000 0.00003 0.00003 0.00006 2.80375 D5 1.81474 -0.00000 -0.00005 -0.00003 -0.00008 1.81467 D6 -1.36272 -0.00000 0.00001 -0.00002 -0.00001 -1.36273 D7 -0.04338 0.00000 0.00006 -0.00002 0.00004 -0.04335 D8 3.05958 0.00001 0.00002 0.00013 0.00015 3.05973 D9 3.13451 0.00000 -0.00000 -0.00003 -0.00003 3.13448 D10 -0.04571 0.00000 -0.00004 0.00012 0.00008 -0.04563 D11 2.57427 0.00000 0.00007 0.00015 0.00022 2.57449 D12 -0.60154 0.00000 0.00006 0.00004 0.00009 -0.60145 D13 -0.52949 0.00000 0.00011 0.00000 0.00011 -0.52939 D14 2.57787 -0.00000 0.00010 -0.00011 -0.00001 2.57786 D15 -3.14148 -0.00000 0.00003 -0.00005 -0.00002 -3.14150 D16 -0.01134 -0.00000 0.00002 -0.00003 -0.00000 -0.01135 D17 0.03240 0.00000 0.00004 0.00005 0.00010 0.03249 D18 -3.12065 0.00000 0.00003 0.00008 0.00011 -3.12054 D19 -3.13646 0.00000 -0.00002 0.00006 0.00004 -3.13642 D20 -0.03181 0.00000 -0.00009 0.00011 0.00002 -0.03179 D21 -0.02877 -0.00000 -0.00003 -0.00005 -0.00008 -0.02886 D22 3.07587 -0.00000 -0.00010 -0.00000 -0.00010 3.07577 D23 -0.01415 -0.00000 -0.00003 -0.00004 -0.00006 -0.01421 D24 3.13193 -0.00000 -0.00001 -0.00001 -0.00002 3.13192 D25 3.13898 -0.00000 -0.00002 -0.00007 -0.00008 3.13890 D26 0.00188 -0.00000 0.00000 -0.00004 -0.00003 0.00184 D27 -0.00858 0.00000 0.00000 0.00002 0.00002 -0.00856 D28 -3.13639 0.00000 0.00003 0.00001 0.00004 -3.13635 D29 3.12851 -0.00000 -0.00002 -0.00001 -0.00003 3.12848 D30 0.00070 -0.00000 0.00001 -0.00001 -0.00001 0.00069 D31 0.01209 -0.00000 0.00001 -0.00002 -0.00001 0.01208 D32 -3.11706 0.00000 0.00003 0.00003 0.00007 -3.11699 D33 3.13990 -0.00000 -0.00002 -0.00001 -0.00003 3.13987 D34 0.01076 0.00000 0.00001 0.00004 0.00004 0.01080 D35 0.00703 0.00000 0.00001 0.00004 0.00004 0.00707 D36 -3.09769 0.00000 0.00007 -0.00001 0.00006 -3.09763 D37 3.13624 -0.00000 -0.00002 -0.00001 -0.00003 3.13621 D38 0.03152 -0.00000 0.00005 -0.00006 -0.00002 0.03150 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000308 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-7.031065D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.503 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0971 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0998 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3442 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0901 -DE/DX = 0.0 ! ! R7 R(3,4) 1.475 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0903 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4075 -DE/DX = 0.0 ! ! R10 R(4,9) 1.407 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3928 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0877 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3968 -DE/DX = 0.0 ! ! R14 R(6,13) 1.087 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3958 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0867 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3948 -DE/DX = 0.0 ! ! R18 R(8,11) 1.0871 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,17) 110.143 -DE/DX = 0.0 ! ! A2 A(2,1,18) 112.4075 -DE/DX = 0.0 ! ! A3 A(2,1,19) 111.6475 -DE/DX = 0.0 ! ! A4 A(17,1,18) 108.1785 -DE/DX = 0.0 ! ! A5 A(17,1,19) 106.4245 -DE/DX = 0.0 ! ! A6 A(18,1,19) 107.7925 -DE/DX = 0.0 ! ! A7 A(1,2,3) 128.6073 -DE/DX = 0.0 ! ! A8 A(1,2,16) 114.9727 -DE/DX = 0.0 ! ! A9 A(3,2,16) 116.3909 -DE/DX = 0.0 ! ! A10 A(2,3,4) 129.1848 -DE/DX = 0.0 ! ! A11 A(2,3,15) 116.653 -DE/DX = 0.0 ! ! A12 A(4,3,15) 114.1298 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.7728 -DE/DX = 0.0 ! ! A14 A(3,4,9) 123.4153 -DE/DX = 0.0 ! ! A15 A(5,4,9) 117.7842 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.3021 -DE/DX = 0.0 ! ! A17 A(4,5,14) 118.9966 -DE/DX = 0.0 ! ! A18 A(6,5,14) 119.6981 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.115 -DE/DX = 0.0 ! ! A20 A(5,6,13) 119.7649 -DE/DX = 0.0 ! ! A21 A(7,6,13) 120.1197 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.4091 -DE/DX = 0.0 ! ! A23 A(6,7,12) 120.2958 -DE/DX = 0.0 ! ! A24 A(8,7,12) 120.2904 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.4139 -DE/DX = 0.0 ! ! A26 A(7,8,11) 120.0333 -DE/DX = 0.0 ! ! A27 A(9,8,11) 119.549 -DE/DX = 0.0 ! ! A28 A(4,9,8) 120.9489 -DE/DX = 0.0 ! ! A29 A(4,9,10) 119.6111 -DE/DX = 0.0 ! ! A30 A(8,9,10) 119.4066 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -138.0142 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) 39.9307 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -17.3049 -DE/DX = 0.0 ! ! D4 D(18,1,2,16) 160.6399 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 103.9772 -DE/DX = 0.0 ! ! D6 D(19,1,2,16) -78.0779 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -2.4858 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) 175.3011 -DE/DX = 0.0 ! ! D9 D(16,2,3,4) 179.594 -DE/DX = 0.0 ! ! D10 D(16,2,3,15) -2.6191 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 147.4949 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -34.466 -DE/DX = 0.0 ! ! D13 D(15,3,4,5) -30.3378 -DE/DX = 0.0 ! ! D14 D(15,3,4,9) 147.7013 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -179.9936 -DE/DX = 0.0 ! ! D16 D(3,4,5,14) -0.6499 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) 1.8563 -DE/DX = 0.0 ! ! D18 D(9,4,5,14) -178.8 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) -179.7059 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) -1.8227 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) -1.6486 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) 176.2346 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.8105 -DE/DX = 0.0 ! ! D24 D(4,5,6,13) 179.4467 -DE/DX = 0.0 ! ! D25 D(14,5,6,7) 179.8503 -DE/DX = 0.0 ! ! D26 D(14,5,6,13) 0.1075 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.4915 -DE/DX = 0.0 ! ! D28 D(5,6,7,12) -179.7021 -DE/DX = 0.0 ! ! D29 D(13,6,7,8) 179.2504 -DE/DX = 0.0 ! ! D30 D(13,6,7,12) 0.0398 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 0.6926 -DE/DX = 0.0 ! ! D32 D(6,7,8,11) -178.5943 -DE/DX = 0.0 ! ! D33 D(12,7,8,9) 179.9032 -DE/DX = 0.0 ! ! D34 D(12,7,8,11) 0.6162 -DE/DX = 0.0 ! ! D35 D(7,8,9,4) 0.4029 -DE/DX = 0.0 ! ! D36 D(7,8,9,10) -177.4846 -DE/DX = 0.0 ! ! D37 D(11,8,9,4) 179.6932 -DE/DX = 0.0 ! ! D38 D(11,8,9,10) 1.8057 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079407 0.289068 0.058363 2 6 0 0.017740 -0.143703 1.496412 3 6 0 1.029869 -0.322075 2.362762 4 6 0 2.482026 -0.193304 2.138674 5 6 0 3.293906 0.254274 3.197749 6 6 0 4.671028 0.395230 3.044204 7 6 0 5.276939 0.074727 1.827174 8 6 0 4.491770 -0.396430 0.773721 9 6 0 3.112281 -0.533174 0.927512 10 1 0 2.523062 -0.939538 0.112173 11 1 0 4.955736 -0.670556 -0.170383 12 1 0 6.351771 0.178999 1.705662 13 1 0 5.273098 0.751547 3.876150 14 1 0 2.829452 0.503511 4.149232 15 1 0 0.757239 -0.565630 3.389996 16 1 0 -0.987715 -0.301694 1.886759 17 1 0 -0.719582 1.010374 -0.153701 18 1 0 1.035453 0.754433 -0.196192 19 1 0 -0.075541 -0.557031 -0.626948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503023 0.000000 3 C 2.566540 1.344167 0.000000 4 C 3.214491 2.547090 1.474977 0.000000 5 C 4.493324 3.712977 2.480977 1.407521 0.000000 6 C 5.478093 4.933478 3.773186 2.440919 1.392807 7 C 5.494449 5.274115 4.299059 2.824962 2.417258 8 C 4.522233 4.539064 3.809900 2.437914 2.781044 9 C 3.260341 3.170413 2.537901 1.406999 2.409780 10 H 2.735657 2.970877 2.770566 2.159920 3.397082 11 H 4.975117 5.238281 4.685157 3.417419 3.867985 12 H 6.486005 6.345697 5.385675 3.911653 3.403311 13 H 6.462492 5.838101 4.631199 3.420767 2.150514 14 H 4.933958 3.919447 2.666752 2.156061 1.087730 15 H 3.505673 2.076185 1.090347 2.163175 2.672804 16 H 2.197904 1.090079 2.073075 3.480562 4.512214 17 H 1.097104 2.144390 3.341943 4.117538 5.283180 18 H 1.093337 2.169630 2.776174 2.905577 4.107262 19 H 1.099793 2.165225 3.196169 3.784456 5.161366 6 7 8 9 10 6 C 0.000000 7 C 1.396787 0.000000 8 C 2.411214 1.395794 0.000000 9 C 2.787833 2.421710 1.394755 0.000000 10 H 3.871972 3.399087 2.146723 1.084936 0.000000 11 H 3.398607 2.156120 1.087080 2.150018 2.463755 12 H 2.159478 1.086693 2.158526 3.406906 4.295269 13 H 1.087007 2.157870 3.399027 3.874804 4.958829 14 H 2.150398 3.400882 3.868755 3.396202 4.298151 15 H 4.044821 4.824952 4.562921 3.407507 3.741933 16 H 5.817797 6.276236 5.592189 4.217073 3.985167 17 H 6.297910 6.384165 5.476988 4.270215 3.793098 18 H 4.883298 4.748285 3.769793 2.689582 2.275435 19 H 6.075695 5.922066 4.779957 3.546705 2.728617 11 12 13 14 15 11 H 0.000000 12 H 2.488012 0.000000 13 H 4.300875 2.490454 0.000000 14 H 4.955663 4.299194 2.471336 0.000000 15 H 5.505878 5.889842 4.729090 2.452258 0.000000 16 H 6.300199 7.357439 6.653178 4.509756 2.318242 17 H 5.919040 7.358835 7.226265 5.600695 4.150009 18 H 4.171316 5.675509 5.877211 4.707876 3.831541 19 H 5.053225 6.877001 7.113241 5.689958 4.102369 16 17 18 19 16 H 0.000000 17 H 2.440675 0.000000 18 H 3.089870 1.774108 0.000000 19 H 2.686258 1.759407 1.771947 0.000000 Stoichiometry C9H10 Framework group C1[X(C9H10)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.885524 0.881857 0.497404 2 6 0 -2.584211 -0.464203 -0.099597 3 6 0 -1.387174 -1.015177 -0.364765 4 6 0 -0.038943 -0.442072 -0.193353 5 6 0 1.025320 -1.301355 0.138449 6 6 0 2.319345 -0.816611 0.312892 7 6 0 2.587029 0.543687 0.142747 8 6 0 1.549594 1.407143 -0.212801 9 6 0 0.253420 0.921071 -0.383117 10 1 0 -0.532419 1.598897 -0.699497 11 1 0 1.750925 2.463760 -0.370188 12 1 0 3.596472 0.924289 0.273387 13 1 0 3.120957 -1.501320 0.577798 14 1 0 0.824959 -2.362316 0.270257 15 1 0 -1.391650 -2.042932 -0.728847 16 1 0 -3.458647 -1.078795 -0.313864 17 1 0 -3.698988 0.797291 1.228678 18 1 0 -2.018454 1.318124 1.000642 19 1 0 -3.226301 1.596959 -0.265515 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7830086 1.0688982 0.8720377 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19464 -10.18834 -10.18706 -10.18685 -10.18616 Alpha occ. eigenvalues -- -10.18531 -10.18523 -10.18333 -10.18075 -0.85163 Alpha occ. eigenvalues -- -0.79226 -0.74308 -0.73796 -0.68162 -0.60374 Alpha occ. eigenvalues -- -0.59881 -0.54369 -0.49626 -0.47191 -0.45466 Alpha occ. eigenvalues -- -0.43193 -0.41650 -0.41479 -0.40757 -0.37339 Alpha occ. eigenvalues -- -0.36668 -0.35791 -0.33589 -0.32725 -0.27877 Alpha occ. eigenvalues -- -0.24630 -0.21785 Alpha virt. eigenvalues -- -0.02011 0.00319 0.05684 0.09234 0.11398 Alpha virt. eigenvalues -- 0.12418 0.14985 0.16000 0.16875 0.17500 Alpha virt. eigenvalues -- 0.18187 0.19166 0.20003 0.21043 0.23874 Alpha virt. eigenvalues -- 0.28383 0.30910 0.32398 0.33235 0.37636 Alpha virt. eigenvalues -- 0.41377 0.46086 0.51139 0.52170 0.54219 Alpha virt. eigenvalues -- 0.54806 0.56610 0.57665 0.58970 0.59816 Alpha virt. eigenvalues -- 0.60298 0.60591 0.61297 0.61911 0.63013 Alpha virt. eigenvalues -- 0.63377 0.65154 0.67564 0.69108 0.72867 Alpha virt. eigenvalues -- 0.73277 0.77812 0.79626 0.83003 0.83903 Alpha virt. eigenvalues -- 0.84321 0.85907 0.87423 0.89070 0.89783 Alpha virt. eigenvalues -- 0.90942 0.92446 0.94050 0.95996 0.98671 Alpha virt. eigenvalues -- 1.00152 1.00421 1.02726 1.08438 1.12690 Alpha virt. eigenvalues -- 1.14503 1.17582 1.18734 1.23986 1.25149 Alpha virt. eigenvalues -- 1.27779 1.41500 1.43052 1.44390 1.45306 Alpha virt. eigenvalues -- 1.49062 1.49748 1.51050 1.52528 1.54107 Alpha virt. eigenvalues -- 1.58881 1.74966 1.78610 1.81287 1.82824 Alpha virt. eigenvalues -- 1.88865 1.90082 1.91386 1.95359 1.98431 Alpha virt. eigenvalues -- 2.00117 2.02089 2.05345 2.07547 2.14362 Alpha virt. eigenvalues -- 2.14659 2.15369 2.19091 2.21053 2.28530 Alpha virt. eigenvalues -- 2.29417 2.30734 2.31719 2.37116 2.40181 Alpha virt. eigenvalues -- 2.47842 2.53159 2.57885 2.59001 2.64692 Alpha virt. eigenvalues -- 2.69095 2.71662 2.74789 2.76289 2.77254 Alpha virt. eigenvalues -- 2.88049 3.00657 3.15912 3.41919 4.08627 Alpha virt. eigenvalues -- 4.10294 4.12103 4.15114 4.23697 4.33571 Alpha virt. eigenvalues -- 4.35510 4.47803 4.71957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.123963 0.375976 -0.038023 -0.015928 0.000035 0.000012 2 C 0.375976 4.882221 0.646461 -0.029104 0.004964 -0.000248 3 C -0.038023 0.646461 4.976658 0.385858 -0.047486 0.006649 4 C -0.015928 -0.029104 0.385858 4.635466 0.515127 -0.012792 5 C 0.000035 0.004964 -0.047486 0.515127 5.007912 0.513437 6 C 0.000012 -0.000248 0.006649 -0.012792 0.513437 4.875687 7 C -0.000001 0.000019 0.000381 -0.033854 -0.034320 0.545898 8 C -0.000143 0.000191 0.007132 -0.014975 -0.047971 -0.025760 9 C -0.001632 -0.011632 -0.054745 0.531147 -0.046497 -0.046659 10 H 0.000818 0.001760 -0.008524 -0.041817 0.006088 0.000363 11 H 0.000001 0.000000 -0.000181 0.003412 0.000875 0.004560 12 H 0.000000 -0.000000 0.000005 0.000622 0.004809 -0.043318 13 H 0.000000 0.000001 -0.000174 0.003573 -0.039679 0.357313 14 H 0.000005 0.000393 -0.008730 -0.047328 0.354936 -0.046280 15 H 0.006474 -0.044697 0.353366 -0.049139 -0.007714 0.000208 16 H -0.061200 0.358859 -0.025067 0.005154 -0.000170 0.000003 17 H 0.366655 -0.028165 0.001851 0.000224 0.000006 -0.000000 18 H 0.370516 -0.032865 -0.006555 0.003836 -0.000107 -0.000017 19 H 0.366932 -0.030331 -0.002303 0.001074 0.000005 -0.000000 7 8 9 10 11 12 1 C -0.000001 -0.000143 -0.001632 0.000818 0.000001 0.000000 2 C 0.000019 0.000191 -0.011632 0.001760 0.000000 -0.000000 3 C 0.000381 0.007132 -0.054745 -0.008524 -0.000181 0.000005 4 C -0.033854 -0.014975 0.531147 -0.041817 0.003412 0.000622 5 C -0.034320 -0.047971 -0.046497 0.006088 0.000875 0.004809 6 C 0.545898 -0.025760 -0.046659 0.000363 0.004560 -0.043318 7 C 4.856832 0.548651 -0.035222 0.004713 -0.043032 0.358528 8 C 0.548651 4.881612 0.511839 -0.046635 0.356544 -0.043299 9 C -0.035222 0.511839 5.002204 0.355282 -0.039267 0.004827 10 H 0.004713 -0.046635 0.355282 0.597526 -0.005562 -0.000178 11 H -0.043032 0.356544 -0.039267 -0.005562 0.599884 -0.005567 12 H 0.358528 -0.043299 0.004827 -0.000178 -0.005567 0.601124 13 H -0.043553 0.004632 0.000775 0.000017 -0.000192 -0.005542 14 H 0.004922 0.000318 0.006287 -0.000178 0.000018 -0.000180 15 H -0.000000 -0.000161 0.005063 -0.000027 0.000003 -0.000000 16 H 0.000000 0.000002 -0.000024 -0.000079 -0.000000 0.000000 17 H -0.000000 0.000001 0.000271 0.000116 -0.000000 -0.000000 18 H -0.000024 0.000424 0.006219 -0.000300 -0.000013 0.000000 19 H 0.000001 -0.000039 -0.001327 0.001251 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000005 0.006474 -0.061200 0.366655 0.370516 2 C 0.000001 0.000393 -0.044697 0.358859 -0.028165 -0.032865 3 C -0.000174 -0.008730 0.353366 -0.025067 0.001851 -0.006555 4 C 0.003573 -0.047328 -0.049139 0.005154 0.000224 0.003836 5 C -0.039679 0.354936 -0.007714 -0.000170 0.000006 -0.000107 6 C 0.357313 -0.046280 0.000208 0.000003 -0.000000 -0.000017 7 C -0.043553 0.004922 -0.000000 0.000000 -0.000000 -0.000024 8 C 0.004632 0.000318 -0.000161 0.000002 0.000001 0.000424 9 C 0.000775 0.006287 0.005063 -0.000024 0.000271 0.006219 10 H 0.000017 -0.000178 -0.000027 -0.000079 0.000116 -0.000300 11 H -0.000192 0.000018 0.000003 -0.000000 -0.000000 -0.000013 12 H -0.005542 -0.000180 -0.000000 0.000000 -0.000000 0.000000 13 H 0.599819 -0.005817 -0.000005 -0.000000 0.000000 -0.000000 14 H -0.005817 0.609381 0.005519 -0.000022 -0.000000 -0.000006 15 H -0.000005 0.005519 0.615298 -0.010618 -0.000162 0.000045 16 H -0.000000 -0.000022 -0.010618 0.605394 -0.003979 0.004586 17 H 0.000000 -0.000000 -0.000162 -0.003979 0.570481 -0.025990 18 H -0.000000 -0.000006 0.000045 0.004586 -0.025990 0.545602 19 H -0.000000 0.000000 -0.000173 0.001212 -0.034793 -0.031292 19 1 C 0.366932 2 C -0.030331 3 C -0.002303 4 C 0.001074 5 C 0.000005 6 C -0.000000 7 C 0.000001 8 C -0.000039 9 C -0.001327 10 H 0.001251 11 H 0.000000 12 H 0.000000 13 H -0.000000 14 H 0.000000 15 H -0.000173 16 H 0.001212 17 H -0.034793 18 H -0.031292 19 H 0.571630 Mulliken charges: 1 1 C -0.494458 2 C -0.093801 3 C -0.186570 4 C 0.159445 5 C -0.184250 6 C -0.129057 7 C -0.129937 8 C -0.132363 9 C -0.186908 10 H 0.135365 11 H 0.128517 12 H 0.128170 13 H 0.128830 14 H 0.126764 15 H 0.126722 16 H 0.125950 17 H 0.153485 18 H 0.165942 19 H 0.158154 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016877 2 C 0.032149 3 C -0.059847 4 C 0.159445 5 C -0.057486 6 C -0.000227 7 C -0.001767 8 C -0.003846 9 C -0.051543 Electronic spatial extent (au): = 1352.2391 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2114 Y= 0.1917 Z= 0.0826 Tot= 0.2971 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.9696 YY= -49.3254 ZZ= -56.9928 XY= -0.2760 XZ= 0.8473 YZ= -0.4667 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4597 YY= 2.1039 ZZ= -5.5635 XY= -0.2760 XZ= 0.8473 YZ= -0.4667 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3292 YYY= -0.7242 ZZZ= 1.2688 XYY= 2.7884 XXY= 1.2809 XXZ= 4.5893 XZZ= -3.0987 YZZ= 0.7616 YYZ= -2.1761 XYZ= -2.3853 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1257.4097 YYYY= -387.3378 ZZZZ= -104.0842 XXXY= 4.5705 XXXZ= 8.2240 YYYX= 3.9597 YYYZ= -4.3531 ZZZX= -3.4084 ZZZY= 0.7278 XXYY= -278.4177 XXZZ= -252.4582 YYZZ= -88.1063 XXYZ= -1.9447 YYXZ= 6.0065 ZZXY= -3.1083 N-N= 3.941941348161D+02 E-N=-1.595566700124D+03 KE= 3.454745337372D+02 B after Tr= 0.013509 0.157729 0.004751 Rot= 0.999944 -0.009851 0.000309 0.003852 Ang= -1.21 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,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,D7,0 H,8,B10,9,A9,4,D8,0 H,7,B11,6,A10,5,D9,0 H,6,B12,7,A11,8,D10,0 H,5,B13,6,A12,7,D11,0 H,3,B14,4,A13,5,D12,0 H,2,B15,1,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.50302264 B2=1.34416689 B3=1.4749774 B4=1.40752115 B5=1.39280656 B6=1.39678665 B7=1.39579428 B8=1.40699858 B9=1.08493615 B10=1.08708014 B11=1.08669283 B12=1.08700677 B13=1.08772951 B14=1.09034682 B15=1.09007869 B16=1.09710373 B17=1.09333727 B18=1.09979317 A1=128.60726671 A2=129.18477615 A3=118.77278922 A4=121.302148 A5=120.11496701 A6=119.40908732 A7=117.7841834 A8=119.61107087 A9=119.54899079 A10=120.2958227 A11=120.11966918 A12=119.69806604 A13=114.12980655 A14=114.97271951 A15=110.14300121 A16=112.40748207 A17=111.64746746 D1=-2.48577082 D2=147.49487389 D3=-179.99360346 D4=-0.81054442 D5=-0.49151994 D6=1.85634638 D7=176.23459586 D8=179.69323915 D9=-179.70205693 D10=179.25036093 D11=179.8503328 D12=-30.33782447 D13=177.94485134 D14=-138.01418551 D15=-17.3049448 D16=103.97720686 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-31G(d)\C9H10\BESSELMAN\21-Oct-2020\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H10 cis 1-propenylb enzene C1\\0,1\C,0.0794069172,0.2890684681,0.0583634789\C,0.0177396399 ,-0.1437025635,1.4964119567\C,1.0298689026,-0.3220753374,2.362761856\C ,2.4820262151,-0.1933040958,2.1386738395\C,3.2939061116,0.2542735954,3 .1977493894\C,4.6710281725,0.3952301071,3.0442039609\C,5.2769389444,0. 0747268447,1.827173665\C,4.4917697736,-0.3964300396,0.7737211347\C,3.1 122805447,-0.5331742552,0.927512096\H,2.523062396,-0.939537869,0.11217 34949\H,4.955735869,-0.6705564452,-0.1703834217\H,6.3517708005,0.17899 91653,1.7056620912\H,5.2730983737,0.751546743,3.8761496598\H,2.8294521 34,0.5035114153,4.1492316588\H,0.7572386318,-0.5656300101,3.3899960297 \H,-0.987715099,-0.3016939034,1.8867593014\H,-0.7195820672,1.010374256 3,-0.1537005753\H,1.0354531193,0.7544325792,-0.1961915955\H,-0.0755406 866,-0.5570312648,-0.6269477604\\Version=ES64L-G16RevC.01\State=1-A\HF =-348.9636857\RMSD=3.958e-09\RMSF=1.025e-05\Dipole=-0.0606074,0.022097 6,-0.0974513\Quadrupole=2.4154699,-3.9561208,1.5406509,0.4876658,0.380 4058,1.1546842\PG=C01 [X(C9H10)]\\@ The archive entry for this job was punched. THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE Job cpu time: 0 days 0 hours 32 minutes 38.8 seconds. Elapsed time: 0 days 0 hours 2 minutes 45.7 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 21 06:37:03 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-13362/535869/Gau-23942.chk" ------------------------------ C9H10 cis 1-propenylbenzene C1 ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0794069172,0.2890684681,0.0583634789 C,0,0.0177396399,-0.1437025635,1.4964119567 C,0,1.0298689026,-0.3220753374,2.362761856 C,0,2.4820262151,-0.1933040958,2.1386738395 C,0,3.2939061116,0.2542735954,3.1977493894 C,0,4.6710281725,0.3952301071,3.0442039609 C,0,5.2769389444,0.0747268447,1.827173665 C,0,4.4917697736,-0.3964300396,0.7737211347 C,0,3.1122805447,-0.5331742552,0.927512096 H,0,2.523062396,-0.939537869,0.1121734949 H,0,4.955735869,-0.6705564452,-0.1703834217 H,0,6.3517708005,0.1789991653,1.7056620912 H,0,5.2730983737,0.751546743,3.8761496598 H,0,2.829452134,0.5035114153,4.1492316588 H,0,0.7572386318,-0.5656300101,3.3899960297 H,0,-0.987715099,-0.3016939034,1.8867593014 H,0,-0.7195820672,1.0103742563,-0.1537005753 H,0,1.0354531193,0.7544325792,-0.1961915955 H,0,-0.0755406866,-0.5570312648,-0.6269477604 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.503 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0971 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0933 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0998 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3442 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0901 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.475 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0903 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4075 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.407 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3928 calculate D2E/DX2 analytically ! ! R12 R(5,14) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3968 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.087 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3958 calculate D2E/DX2 analytically ! ! R16 R(7,12) 1.0867 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.3948 calculate D2E/DX2 analytically ! ! R18 R(8,11) 1.0871 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.0849 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 110.143 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 112.4075 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 111.6475 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 108.1785 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 106.4245 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 107.7925 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 128.6073 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 114.9727 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 116.3909 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 129.1848 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 116.653 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 114.1298 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.7728 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 123.4153 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 117.7842 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.3021 calculate D2E/DX2 analytically ! ! A17 A(4,5,14) 118.9966 calculate D2E/DX2 analytically ! ! A18 A(6,5,14) 119.6981 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.115 calculate D2E/DX2 analytically ! ! A20 A(5,6,13) 119.7649 calculate D2E/DX2 analytically ! ! A21 A(7,6,13) 120.1197 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.4091 calculate D2E/DX2 analytically ! ! A23 A(6,7,12) 120.2958 calculate D2E/DX2 analytically ! ! A24 A(8,7,12) 120.2904 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 120.4139 calculate D2E/DX2 analytically ! ! A26 A(7,8,11) 120.0333 calculate D2E/DX2 analytically ! ! A27 A(9,8,11) 119.549 calculate D2E/DX2 analytically ! ! A28 A(4,9,8) 120.9489 calculate D2E/DX2 analytically ! ! A29 A(4,9,10) 119.6111 calculate D2E/DX2 analytically ! ! A30 A(8,9,10) 119.4066 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) -138.0142 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,16) 39.9307 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) -17.3049 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,16) 160.6399 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) 103.9772 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,16) -78.0779 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -2.4858 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,15) 175.3011 calculate D2E/DX2 analytically ! ! D9 D(16,2,3,4) 179.594 calculate D2E/DX2 analytically ! ! D10 D(16,2,3,15) -2.6191 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 147.4949 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) -34.466 calculate D2E/DX2 analytically ! ! D13 D(15,3,4,5) -30.3378 calculate D2E/DX2 analytically ! ! D14 D(15,3,4,9) 147.7013 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) -179.9936 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,14) -0.6499 calculate D2E/DX2 analytically ! ! D17 D(9,4,5,6) 1.8563 calculate D2E/DX2 analytically ! ! D18 D(9,4,5,14) -178.8 calculate D2E/DX2 analytically ! ! D19 D(3,4,9,8) -179.7059 calculate D2E/DX2 analytically ! ! D20 D(3,4,9,10) -1.8227 calculate D2E/DX2 analytically ! ! D21 D(5,4,9,8) -1.6486 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,10) 176.2346 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -0.8105 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,13) 179.4467 calculate D2E/DX2 analytically ! ! D25 D(14,5,6,7) 179.8503 calculate D2E/DX2 analytically ! ! D26 D(14,5,6,13) 0.1075 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) -0.4915 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,12) -179.7021 calculate D2E/DX2 analytically ! ! D29 D(13,6,7,8) 179.2504 calculate D2E/DX2 analytically ! ! D30 D(13,6,7,12) 0.0398 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) 0.6926 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,11) -178.5943 calculate D2E/DX2 analytically ! ! D33 D(12,7,8,9) 179.9032 calculate D2E/DX2 analytically ! ! D34 D(12,7,8,11) 0.6162 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,4) 0.4029 calculate D2E/DX2 analytically ! ! D36 D(7,8,9,10) -177.4846 calculate D2E/DX2 analytically ! ! D37 D(11,8,9,4) 179.6932 calculate D2E/DX2 analytically ! ! D38 D(11,8,9,10) 1.8057 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 0.079407 0.289068 0.058363 2 6 0 0.017740 -0.143703 1.496412 3 6 0 1.029869 -0.322075 2.362762 4 6 0 2.482026 -0.193304 2.138674 5 6 0 3.293906 0.254274 3.197749 6 6 0 4.671028 0.395230 3.044204 7 6 0 5.276939 0.074727 1.827174 8 6 0 4.491770 -0.396430 0.773721 9 6 0 3.112281 -0.533174 0.927512 10 1 0 2.523062 -0.939538 0.112173 11 1 0 4.955736 -0.670556 -0.170383 12 1 0 6.351771 0.178999 1.705662 13 1 0 5.273098 0.751547 3.876150 14 1 0 2.829452 0.503511 4.149232 15 1 0 0.757239 -0.565630 3.389996 16 1 0 -0.987715 -0.301694 1.886759 17 1 0 -0.719582 1.010374 -0.153701 18 1 0 1.035453 0.754433 -0.196192 19 1 0 -0.075541 -0.557031 -0.626948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503023 0.000000 3 C 2.566540 1.344167 0.000000 4 C 3.214491 2.547090 1.474977 0.000000 5 C 4.493324 3.712977 2.480977 1.407521 0.000000 6 C 5.478093 4.933478 3.773186 2.440919 1.392807 7 C 5.494449 5.274115 4.299059 2.824962 2.417258 8 C 4.522233 4.539064 3.809900 2.437914 2.781044 9 C 3.260341 3.170413 2.537901 1.406999 2.409780 10 H 2.735657 2.970877 2.770566 2.159920 3.397082 11 H 4.975117 5.238281 4.685157 3.417419 3.867985 12 H 6.486005 6.345697 5.385675 3.911653 3.403311 13 H 6.462492 5.838101 4.631199 3.420767 2.150514 14 H 4.933958 3.919447 2.666752 2.156061 1.087730 15 H 3.505673 2.076185 1.090347 2.163175 2.672804 16 H 2.197904 1.090079 2.073075 3.480562 4.512214 17 H 1.097104 2.144390 3.341943 4.117538 5.283180 18 H 1.093337 2.169630 2.776174 2.905577 4.107262 19 H 1.099793 2.165225 3.196169 3.784456 5.161366 6 7 8 9 10 6 C 0.000000 7 C 1.396787 0.000000 8 C 2.411214 1.395794 0.000000 9 C 2.787833 2.421710 1.394755 0.000000 10 H 3.871972 3.399087 2.146723 1.084936 0.000000 11 H 3.398607 2.156120 1.087080 2.150018 2.463755 12 H 2.159478 1.086693 2.158526 3.406906 4.295269 13 H 1.087007 2.157870 3.399027 3.874804 4.958829 14 H 2.150398 3.400882 3.868755 3.396202 4.298151 15 H 4.044821 4.824952 4.562921 3.407507 3.741933 16 H 5.817797 6.276236 5.592189 4.217073 3.985167 17 H 6.297910 6.384165 5.476988 4.270215 3.793098 18 H 4.883298 4.748285 3.769793 2.689582 2.275435 19 H 6.075695 5.922066 4.779957 3.546705 2.728617 11 12 13 14 15 11 H 0.000000 12 H 2.488012 0.000000 13 H 4.300875 2.490454 0.000000 14 H 4.955663 4.299194 2.471336 0.000000 15 H 5.505878 5.889842 4.729090 2.452258 0.000000 16 H 6.300199 7.357439 6.653178 4.509756 2.318242 17 H 5.919040 7.358835 7.226265 5.600695 4.150009 18 H 4.171316 5.675509 5.877211 4.707876 3.831541 19 H 5.053225 6.877001 7.113241 5.689958 4.102369 16 17 18 19 16 H 0.000000 17 H 2.440675 0.000000 18 H 3.089870 1.774108 0.000000 19 H 2.686258 1.759407 1.771947 0.000000 Stoichiometry C9H10 Framework group C1[X(C9H10)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.885524 0.881857 0.497404 2 6 0 -2.584211 -0.464203 -0.099597 3 6 0 -1.387174 -1.015177 -0.364765 4 6 0 -0.038943 -0.442072 -0.193353 5 6 0 1.025320 -1.301355 0.138449 6 6 0 2.319345 -0.816611 0.312892 7 6 0 2.587029 0.543687 0.142747 8 6 0 1.549594 1.407143 -0.212801 9 6 0 0.253420 0.921071 -0.383117 10 1 0 -0.532419 1.598897 -0.699497 11 1 0 1.750925 2.463760 -0.370188 12 1 0 3.596472 0.924289 0.273387 13 1 0 3.120957 -1.501320 0.577798 14 1 0 0.824959 -2.362316 0.270257 15 1 0 -1.391650 -2.042932 -0.728847 16 1 0 -3.458647 -1.078795 -0.313864 17 1 0 -3.698988 0.797291 1.228678 18 1 0 -2.018454 1.318124 1.000642 19 1 0 -3.226301 1.596959 -0.265515 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7830086 1.0688982 0.8720377 Standard basis: 6-31G(d) (6D, 7F) There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.1941348161 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= 155 RedAO= T EigKep= 4.67D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Initial guess from the checkpoint file: "/scratch/webmo-13362/535869/Gau-23942.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -348.963685687 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 155 NBasis= 155 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 155 NOA= 32 NOB= 32 NVA= 123 NVB= 123 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. Keep R1 ints in memory in canonical form, NReq=84840033. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.56D-15 1.67D-09 XBig12= 1.85D+02 1.06D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.56D-15 1.67D-09 XBig12= 2.15D+01 9.23D-01. 57 vectors produced by pass 2 Test12= 6.56D-15 1.67D-09 XBig12= 2.04D-01 6.47D-02. 57 vectors produced by pass 3 Test12= 6.56D-15 1.67D-09 XBig12= 4.03D-04 2.19D-03. 57 vectors produced by pass 4 Test12= 6.56D-15 1.67D-09 XBig12= 2.82D-07 4.66D-05. 32 vectors produced by pass 5 Test12= 6.56D-15 1.67D-09 XBig12= 2.25D-10 1.95D-06. 3 vectors produced by pass 6 Test12= 6.56D-15 1.67D-09 XBig12= 1.77D-13 4.71D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 320 with 60 vectors. Isotropic polarizability for W= 0.000000 92.84 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19464 -10.18834 -10.18706 -10.18685 -10.18616 Alpha occ. eigenvalues -- -10.18531 -10.18523 -10.18333 -10.18075 -0.85163 Alpha occ. eigenvalues -- -0.79226 -0.74308 -0.73796 -0.68162 -0.60374 Alpha occ. eigenvalues -- -0.59881 -0.54369 -0.49626 -0.47191 -0.45466 Alpha occ. eigenvalues -- -0.43193 -0.41650 -0.41479 -0.40757 -0.37339 Alpha occ. eigenvalues -- -0.36668 -0.35791 -0.33589 -0.32725 -0.27877 Alpha occ. eigenvalues -- -0.24630 -0.21785 Alpha virt. eigenvalues -- -0.02011 0.00319 0.05684 0.09234 0.11398 Alpha virt. eigenvalues -- 0.12418 0.14985 0.16000 0.16875 0.17500 Alpha virt. eigenvalues -- 0.18187 0.19166 0.20003 0.21043 0.23874 Alpha virt. eigenvalues -- 0.28383 0.30910 0.32398 0.33235 0.37636 Alpha virt. eigenvalues -- 0.41377 0.46086 0.51139 0.52170 0.54219 Alpha virt. eigenvalues -- 0.54806 0.56610 0.57665 0.58970 0.59816 Alpha virt. eigenvalues -- 0.60298 0.60591 0.61297 0.61911 0.63013 Alpha virt. eigenvalues -- 0.63377 0.65154 0.67564 0.69108 0.72867 Alpha virt. eigenvalues -- 0.73277 0.77812 0.79626 0.83003 0.83903 Alpha virt. eigenvalues -- 0.84321 0.85907 0.87423 0.89070 0.89783 Alpha virt. eigenvalues -- 0.90942 0.92446 0.94050 0.95996 0.98671 Alpha virt. eigenvalues -- 1.00152 1.00421 1.02726 1.08438 1.12690 Alpha virt. eigenvalues -- 1.14503 1.17582 1.18734 1.23986 1.25149 Alpha virt. eigenvalues -- 1.27779 1.41500 1.43052 1.44390 1.45306 Alpha virt. eigenvalues -- 1.49062 1.49748 1.51050 1.52528 1.54107 Alpha virt. eigenvalues -- 1.58881 1.74966 1.78610 1.81287 1.82824 Alpha virt. eigenvalues -- 1.88865 1.90082 1.91386 1.95359 1.98431 Alpha virt. eigenvalues -- 2.00117 2.02089 2.05345 2.07547 2.14362 Alpha virt. eigenvalues -- 2.14659 2.15369 2.19091 2.21053 2.28530 Alpha virt. eigenvalues -- 2.29417 2.30734 2.31719 2.37116 2.40181 Alpha virt. eigenvalues -- 2.47842 2.53159 2.57885 2.59001 2.64692 Alpha virt. eigenvalues -- 2.69095 2.71662 2.74789 2.76289 2.77254 Alpha virt. eigenvalues -- 2.88049 3.00657 3.15912 3.41919 4.08627 Alpha virt. eigenvalues -- 4.10294 4.12103 4.15114 4.23697 4.33571 Alpha virt. eigenvalues -- 4.35510 4.47803 4.71957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.123962 0.375976 -0.038023 -0.015928 0.000035 0.000012 2 C 0.375976 4.882220 0.646461 -0.029104 0.004964 -0.000248 3 C -0.038023 0.646461 4.976658 0.385858 -0.047486 0.006649 4 C -0.015928 -0.029104 0.385858 4.635466 0.515127 -0.012792 5 C 0.000035 0.004964 -0.047486 0.515127 5.007912 0.513437 6 C 0.000012 -0.000248 0.006649 -0.012792 0.513437 4.875688 7 C -0.000001 0.000019 0.000381 -0.033854 -0.034320 0.545898 8 C -0.000143 0.000191 0.007132 -0.014975 -0.047971 -0.025760 9 C -0.001632 -0.011632 -0.054745 0.531147 -0.046497 -0.046659 10 H 0.000818 0.001760 -0.008524 -0.041817 0.006088 0.000363 11 H 0.000001 0.000000 -0.000181 0.003412 0.000875 0.004560 12 H 0.000000 -0.000000 0.000005 0.000622 0.004809 -0.043318 13 H 0.000000 0.000001 -0.000174 0.003573 -0.039679 0.357313 14 H 0.000005 0.000393 -0.008730 -0.047328 0.354936 -0.046280 15 H 0.006474 -0.044697 0.353366 -0.049139 -0.007714 0.000208 16 H -0.061200 0.358859 -0.025067 0.005154 -0.000170 0.000003 17 H 0.366655 -0.028165 0.001851 0.000224 0.000006 -0.000000 18 H 0.370516 -0.032865 -0.006555 0.003836 -0.000107 -0.000017 19 H 0.366932 -0.030331 -0.002303 0.001074 0.000005 -0.000000 7 8 9 10 11 12 1 C -0.000001 -0.000143 -0.001632 0.000818 0.000001 0.000000 2 C 0.000019 0.000191 -0.011632 0.001760 0.000000 -0.000000 3 C 0.000381 0.007132 -0.054745 -0.008524 -0.000181 0.000005 4 C -0.033854 -0.014975 0.531147 -0.041817 0.003412 0.000622 5 C -0.034320 -0.047971 -0.046497 0.006088 0.000875 0.004809 6 C 0.545898 -0.025760 -0.046659 0.000363 0.004560 -0.043318 7 C 4.856832 0.548651 -0.035222 0.004713 -0.043032 0.358528 8 C 0.548651 4.881611 0.511839 -0.046635 0.356544 -0.043299 9 C -0.035222 0.511839 5.002204 0.355282 -0.039267 0.004827 10 H 0.004713 -0.046635 0.355282 0.597526 -0.005562 -0.000178 11 H -0.043032 0.356544 -0.039267 -0.005562 0.599884 -0.005567 12 H 0.358528 -0.043299 0.004827 -0.000178 -0.005567 0.601124 13 H -0.043553 0.004632 0.000775 0.000017 -0.000192 -0.005542 14 H 0.004922 0.000318 0.006287 -0.000178 0.000018 -0.000180 15 H -0.000000 -0.000161 0.005063 -0.000027 0.000003 -0.000000 16 H 0.000000 0.000002 -0.000024 -0.000079 -0.000000 0.000000 17 H -0.000000 0.000001 0.000271 0.000116 -0.000000 -0.000000 18 H -0.000024 0.000424 0.006219 -0.000300 -0.000013 0.000000 19 H 0.000001 -0.000039 -0.001327 0.001251 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000005 0.006474 -0.061200 0.366655 0.370516 2 C 0.000001 0.000393 -0.044697 0.358859 -0.028165 -0.032865 3 C -0.000174 -0.008730 0.353366 -0.025067 0.001851 -0.006555 4 C 0.003573 -0.047328 -0.049139 0.005154 0.000224 0.003836 5 C -0.039679 0.354936 -0.007714 -0.000170 0.000006 -0.000107 6 C 0.357313 -0.046280 0.000208 0.000003 -0.000000 -0.000017 7 C -0.043553 0.004922 -0.000000 0.000000 -0.000000 -0.000024 8 C 0.004632 0.000318 -0.000161 0.000002 0.000001 0.000424 9 C 0.000775 0.006287 0.005063 -0.000024 0.000271 0.006219 10 H 0.000017 -0.000178 -0.000027 -0.000079 0.000116 -0.000300 11 H -0.000192 0.000018 0.000003 -0.000000 -0.000000 -0.000013 12 H -0.005542 -0.000180 -0.000000 0.000000 -0.000000 0.000000 13 H 0.599819 -0.005817 -0.000005 -0.000000 0.000000 -0.000000 14 H -0.005817 0.609381 0.005519 -0.000022 -0.000000 -0.000006 15 H -0.000005 0.005519 0.615298 -0.010618 -0.000162 0.000045 16 H -0.000000 -0.000022 -0.010618 0.605394 -0.003979 0.004586 17 H 0.000000 -0.000000 -0.000162 -0.003979 0.570481 -0.025990 18 H -0.000000 -0.000006 0.000045 0.004586 -0.025990 0.545602 19 H -0.000000 0.000000 -0.000173 0.001212 -0.034793 -0.031292 19 1 C 0.366932 2 C -0.030331 3 C -0.002303 4 C 0.001074 5 C 0.000005 6 C -0.000000 7 C 0.000001 8 C -0.000039 9 C -0.001327 10 H 0.001251 11 H 0.000000 12 H 0.000000 13 H -0.000000 14 H 0.000000 15 H -0.000173 16 H 0.001212 17 H -0.034793 18 H -0.031292 19 H 0.571630 Mulliken charges: 1 1 C -0.494458 2 C -0.093800 3 C -0.186570 4 C 0.159445 5 C -0.184250 6 C -0.129058 7 C -0.129938 8 C -0.132363 9 C -0.186908 10 H 0.135365 11 H 0.128517 12 H 0.128171 13 H 0.128830 14 H 0.126764 15 H 0.126722 16 H 0.125950 17 H 0.153485 18 H 0.165942 19 H 0.158154 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016877 2 C 0.032149 3 C -0.059848 4 C 0.159445 5 C -0.057486 6 C -0.000227 7 C -0.001767 8 C -0.003846 9 C -0.051543 APT charges: 1 1 C 0.042699 2 C 0.037318 3 C 0.006184 4 C 0.080737 5 C -0.053284 6 C 0.006318 7 C -0.049586 8 C 0.002003 9 C -0.070837 10 H 0.024706 11 H 0.009762 12 H 0.013153 13 H 0.008559 14 H 0.019801 15 H -0.017130 16 H -0.024894 17 H -0.023958 18 H 0.005549 19 H -0.017101 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007190 2 C 0.012424 3 C -0.010946 4 C 0.080737 5 C -0.033483 6 C 0.014877 7 C -0.036432 8 C 0.011765 9 C -0.046131 Electronic spatial extent (au): = 1352.2391 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2114 Y= 0.1917 Z= 0.0826 Tot= 0.2971 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.9696 YY= -49.3254 ZZ= -56.9928 XY= -0.2760 XZ= 0.8472 YZ= -0.4667 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4597 YY= 2.1039 ZZ= -5.5635 XY= -0.2760 XZ= 0.8472 YZ= -0.4667 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3292 YYY= -0.7242 ZZZ= 1.2688 XYY= 2.7885 XXY= 1.2809 XXZ= 4.5893 XZZ= -3.0987 YZZ= 0.7616 YYZ= -2.1761 XYZ= -2.3853 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1257.4097 YYYY= -387.3378 ZZZZ= -104.0842 XXXY= 4.5705 XXXZ= 8.2240 YYYX= 3.9597 YYYZ= -4.3531 ZZZX= -3.4084 ZZZY= 0.7278 XXYY= -278.4177 XXZZ= -252.4583 YYZZ= -88.1063 XXYZ= -1.9447 YYXZ= 6.0065 ZZXY= -3.1083 N-N= 3.941941348161D+02 E-N=-1.595566699684D+03 KE= 3.454745333963D+02 Exact polarizability: 140.720 -0.304 94.962 5.032 -2.688 42.847 Approx polarizability: 212.343 -2.153 157.183 10.797 -7.071 64.324 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.9148 -3.9890 0.0007 0.0008 0.0008 4.3168 Low frequencies --- 54.6952 128.1187 167.8318 Diagonal vibrational polarizability: 2.3023477 1.1627417 5.8483031 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 -- 54.6940 128.1187 167.8318 Red. masses -- 2.9100 2.3781 1.8612 Frc consts -- 0.0051 0.0230 0.0309 IR Inten -- 0.1187 0.1113 0.5694 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.07 0.21 0.21 0.09 -0.01 -0.02 0.04 -0.05 2 6 0.02 0.02 -0.03 0.04 0.02 0.04 0.01 -0.03 0.13 3 6 -0.01 0.03 -0.16 -0.01 -0.08 0.00 -0.00 -0.01 0.04 4 6 -0.00 0.00 -0.09 -0.01 -0.08 -0.06 0.01 0.00 -0.11 5 6 -0.04 0.02 0.07 0.03 -0.04 -0.06 0.01 -0.01 -0.12 6 6 -0.06 0.03 0.15 -0.01 0.04 -0.00 -0.01 -0.01 0.00 7 6 -0.03 0.01 0.07 -0.09 0.06 0.07 -0.02 0.01 0.12 8 6 0.01 -0.01 -0.10 -0.12 0.01 0.04 0.01 0.01 0.05 9 6 0.02 -0.02 -0.17 -0.08 -0.06 -0.03 0.03 0.00 -0.09 10 1 0.04 -0.04 -0.29 -0.10 -0.10 -0.05 0.05 0.01 -0.13 11 1 0.03 -0.02 -0.16 -0.17 0.03 0.08 0.01 0.01 0.10 12 1 -0.04 0.01 0.13 -0.12 0.12 0.14 -0.04 0.02 0.26 13 1 -0.09 0.04 0.28 0.02 0.08 0.01 -0.02 -0.02 0.03 14 1 -0.07 0.03 0.14 0.08 -0.05 -0.10 0.00 -0.02 -0.17 15 1 -0.04 0.08 -0.31 -0.07 -0.09 0.06 -0.02 -0.06 0.18 16 1 -0.02 0.08 -0.09 -0.03 0.09 0.12 0.02 -0.11 0.33 17 1 0.26 -0.20 0.38 -0.01 0.29 -0.24 0.24 0.05 0.25 18 1 0.19 -0.10 0.07 0.19 -0.15 0.23 0.06 0.32 -0.43 19 1 -0.11 0.01 0.38 0.62 0.21 -0.09 -0.42 -0.20 -0.09 4 5 6 A A A Frequencies -- 229.5786 295.9773 413.3397 Red. masses -- 1.8173 2.9423 3.1578 Frc consts -- 0.0564 0.1519 0.3179 IR Inten -- 0.3399 0.5473 1.0439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 0.01 0.23 -0.06 -0.09 0.06 -0.07 0.01 2 6 -0.02 -0.09 0.11 0.00 -0.14 0.02 -0.08 0.00 -0.18 3 6 0.01 0.02 -0.00 0.01 -0.05 -0.04 -0.02 -0.05 0.23 4 6 -0.01 0.08 -0.07 -0.07 0.11 0.02 -0.05 0.07 0.14 5 6 -0.05 0.04 -0.05 -0.13 0.08 0.07 -0.01 0.03 -0.12 6 6 -0.04 -0.02 0.04 -0.09 -0.02 -0.02 -0.01 -0.01 -0.06 7 6 0.02 -0.03 0.04 -0.01 -0.05 -0.08 -0.01 0.01 0.15 8 6 0.08 0.00 -0.03 0.01 0.03 0.05 0.05 -0.01 -0.10 9 6 0.05 0.07 -0.07 -0.03 0.12 0.09 0.02 0.04 -0.07 10 1 0.08 0.12 -0.04 0.02 0.18 0.10 0.07 0.06 -0.16 11 1 0.14 -0.01 -0.03 0.08 0.02 0.07 0.11 -0.04 -0.22 12 1 0.03 -0.07 0.10 0.03 -0.12 -0.19 -0.03 0.01 0.32 13 1 -0.09 -0.06 0.10 -0.12 -0.08 -0.06 -0.02 -0.06 -0.15 14 1 -0.11 0.05 -0.05 -0.20 0.10 0.09 -0.01 0.01 -0.29 15 1 0.06 0.01 0.03 0.14 -0.06 -0.00 0.10 -0.10 0.37 16 1 0.02 -0.19 0.21 -0.03 -0.14 0.15 -0.07 0.05 -0.31 17 1 -0.39 0.10 -0.35 0.43 0.11 0.15 0.15 -0.15 0.10 18 1 -0.17 -0.24 0.39 0.39 -0.06 -0.39 0.17 -0.29 0.02 19 1 0.45 0.03 -0.13 0.07 -0.15 -0.10 0.05 0.15 0.22 7 8 9 A A A Frequencies -- 421.6906 469.9207 527.5012 Red. masses -- 3.0218 4.5796 2.4700 Frc consts -- 0.3166 0.5958 0.4049 IR Inten -- 0.0647 0.1526 10.8749 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 -0.02 -0.01 0.01 0.01 -0.00 -0.02 2 6 0.02 0.00 0.01 0.29 0.08 -0.03 0.01 -0.05 0.12 3 6 0.01 0.00 -0.02 0.27 0.05 0.08 0.01 0.09 -0.13 4 6 0.00 -0.01 -0.00 0.10 0.08 0.01 -0.01 0.02 0.21 5 6 0.04 -0.04 -0.19 -0.07 -0.07 0.01 0.00 -0.04 0.03 6 6 -0.05 0.04 0.21 -0.10 -0.13 -0.01 0.02 -0.02 -0.10 7 6 -0.01 -0.00 -0.02 -0.22 -0.10 -0.02 -0.06 0.02 0.13 8 6 0.02 -0.03 -0.19 -0.12 0.03 -0.02 -0.00 -0.01 -0.10 9 6 -0.05 0.03 0.23 -0.10 0.09 -0.05 -0.00 -0.02 0.02 10 1 -0.10 0.07 0.45 -0.18 -0.01 -0.07 0.00 -0.11 -0.19 11 1 0.05 -0.07 -0.41 0.02 0.01 0.01 0.04 -0.05 -0.33 12 1 -0.01 -0.00 -0.05 -0.21 -0.12 -0.03 -0.07 0.04 0.18 13 1 -0.08 0.08 0.44 -0.04 -0.07 -0.03 0.09 -0.03 -0.33 14 1 0.08 -0.08 -0.42 -0.25 -0.04 -0.03 0.04 -0.07 -0.18 15 1 0.01 0.01 -0.04 0.28 0.00 0.20 0.05 0.23 -0.53 16 1 0.02 0.01 0.02 0.36 -0.00 -0.04 0.01 0.02 -0.09 17 1 0.06 0.01 0.04 -0.10 -0.31 -0.12 -0.03 0.20 -0.04 18 1 0.01 0.08 -0.07 -0.22 0.20 0.18 0.00 0.12 -0.11 19 1 -0.06 -0.03 -0.02 -0.13 -0.03 0.04 0.06 -0.20 -0.23 10 11 12 A A A Frequencies -- 633.4488 671.5295 710.9614 Red. masses -- 6.1872 3.6312 2.2570 Frc consts -- 1.4627 0.9648 0.6721 IR Inten -- 0.5211 7.6198 19.2953 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 0.01 -0.05 -0.03 0.01 -0.00 0.01 2 6 -0.03 -0.01 -0.01 -0.19 -0.07 0.00 0.05 -0.00 0.05 3 6 0.01 0.05 0.05 -0.01 0.22 0.07 0.01 -0.06 0.06 4 6 0.08 -0.12 0.03 0.13 0.05 0.03 -0.06 0.01 0.11 5 6 -0.12 -0.30 0.00 0.13 -0.11 -0.04 -0.02 0.03 -0.12 6 6 -0.29 0.11 -0.06 0.11 -0.10 0.12 -0.06 0.05 0.12 7 6 -0.07 0.11 -0.06 -0.11 -0.07 -0.11 0.06 -0.01 -0.10 8 6 0.14 0.32 -0.01 -0.08 0.05 0.05 -0.01 0.00 0.14 9 6 0.28 -0.10 0.05 -0.03 0.05 -0.09 0.02 -0.03 -0.11 10 1 0.13 -0.25 0.08 -0.12 -0.04 -0.04 0.09 -0.06 -0.34 11 1 -0.01 0.36 0.02 0.02 0.06 0.24 -0.02 -0.01 0.03 12 1 0.05 -0.26 0.05 -0.15 0.04 -0.10 0.12 -0.08 -0.37 13 1 -0.17 0.28 0.01 0.20 0.06 0.27 -0.09 -0.02 0.00 14 1 -0.01 -0.32 0.08 0.01 -0.08 -0.01 0.05 -0.01 -0.38 15 1 -0.00 0.03 0.09 0.06 0.28 -0.09 0.01 0.08 -0.35 16 1 0.01 -0.07 -0.01 -0.08 -0.16 -0.16 -0.00 0.24 -0.42 17 1 0.03 0.01 0.02 0.13 0.29 0.14 -0.07 0.04 -0.06 18 1 0.06 -0.11 -0.03 0.26 -0.33 -0.22 -0.07 0.15 0.00 19 1 0.04 0.01 0.01 0.16 0.04 -0.01 -0.00 -0.16 -0.14 13 14 15 A A A Frequencies -- 722.7901 789.3765 824.9783 Red. masses -- 1.1716 2.3073 2.7829 Frc consts -- 0.3606 0.8471 1.1159 IR Inten -- 14.4636 28.0508 14.1139 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.01 -0.04 -0.03 0.02 -0.09 -0.03 2 6 0.02 -0.01 0.04 0.03 0.02 -0.02 0.00 0.01 0.03 3 6 -0.00 -0.04 0.07 0.05 0.16 -0.06 0.06 0.18 0.14 4 6 -0.00 -0.00 -0.02 -0.05 0.01 0.14 0.03 -0.03 -0.18 5 6 -0.01 0.01 -0.02 -0.03 0.03 -0.07 -0.05 0.04 0.01 6 6 -0.00 -0.00 -0.05 -0.06 0.06 -0.03 -0.07 0.07 -0.03 7 6 0.01 -0.01 -0.02 0.09 0.02 -0.08 0.05 0.05 0.10 8 6 0.01 -0.01 -0.05 -0.03 -0.12 0.01 -0.04 -0.13 0.03 9 6 -0.00 0.01 -0.01 0.00 -0.12 -0.03 -0.01 -0.10 0.06 10 1 -0.06 0.08 0.30 0.01 -0.09 0.03 0.01 -0.08 0.06 11 1 -0.05 0.06 0.32 -0.26 -0.03 0.34 -0.13 -0.17 -0.36 12 1 -0.07 0.06 0.41 -0.02 0.13 0.40 0.14 -0.01 -0.43 13 1 -0.09 0.04 0.32 -0.20 0.04 0.34 -0.10 -0.05 -0.26 14 1 -0.08 0.07 0.31 0.01 0.04 0.03 -0.05 0.07 0.20 15 1 -0.02 0.11 -0.34 0.12 0.04 0.29 0.02 0.28 -0.12 16 1 -0.03 0.20 -0.40 0.13 -0.26 0.38 0.11 -0.00 -0.36 17 1 -0.02 0.07 -0.02 0.04 -0.10 -0.01 0.05 0.08 0.02 18 1 -0.02 0.09 -0.03 0.03 -0.10 0.00 0.10 -0.15 -0.12 19 1 -0.00 -0.14 -0.12 0.01 0.05 0.06 0.09 -0.12 -0.09 16 17 18 A A A Frequencies -- 861.3811 931.8701 946.5819 Red. masses -- 1.2544 1.4403 2.2370 Frc consts -- 0.5484 0.7369 1.1810 IR Inten -- 0.1220 6.6893 10.3432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 -0.12 0.19 0.07 2 6 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.02 -0.14 -0.06 3 6 -0.00 -0.01 -0.01 0.01 0.01 0.04 0.12 -0.08 -0.01 4 6 -0.00 0.00 0.01 0.02 -0.01 -0.08 0.05 0.01 0.00 5 6 0.02 -0.01 -0.08 -0.02 0.02 0.10 -0.01 0.02 -0.01 6 6 0.02 -0.02 -0.07 -0.01 0.00 -0.01 -0.06 0.03 -0.01 7 6 0.00 -0.00 -0.00 0.03 -0.01 -0.10 0.01 0.00 0.00 8 6 -0.01 0.02 0.07 -0.00 -0.00 0.01 -0.01 -0.05 -0.00 9 6 -0.02 0.02 0.06 -0.02 0.02 0.09 0.00 -0.03 0.01 10 1 0.09 -0.10 -0.48 0.09 -0.12 -0.50 -0.01 -0.05 -0.00 11 1 0.11 -0.08 -0.46 0.01 -0.02 -0.08 -0.06 -0.03 0.05 12 1 0.00 -0.01 0.01 -0.10 0.10 0.59 0.01 -0.03 -0.01 13 1 -0.09 0.07 0.48 -0.01 -0.01 -0.00 -0.08 -0.01 -0.05 14 1 -0.09 0.07 0.48 0.10 -0.08 -0.52 -0.03 0.04 0.02 15 1 0.00 -0.01 -0.01 -0.03 0.02 -0.01 0.35 -0.01 -0.21 16 1 -0.00 -0.01 0.03 0.02 0.03 -0.13 0.11 -0.31 -0.13 17 1 -0.02 -0.00 -0.01 -0.01 0.06 0.01 0.06 0.49 0.30 18 1 -0.00 0.00 0.00 0.03 -0.04 -0.04 0.14 -0.12 -0.09 19 1 0.01 0.02 0.01 0.04 -0.02 -0.02 0.08 0.40 0.18 19 20 21 A A A Frequencies -- 969.0840 993.6987 1004.7021 Red. masses -- 1.3472 1.2397 1.2083 Frc consts -- 0.7454 0.7212 0.7186 IR Inten -- 0.0959 0.1768 1.1145 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.03 2 6 -0.00 -0.01 0.00 -0.00 -0.01 0.02 -0.01 -0.04 0.05 3 6 0.00 0.00 -0.01 0.00 0.01 -0.02 0.01 0.03 -0.10 4 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 5 6 -0.02 0.02 0.08 -0.01 -0.00 0.03 0.01 -0.00 -0.02 6 6 0.02 -0.01 -0.09 0.01 -0.01 -0.07 -0.01 0.01 0.02 7 6 -0.01 0.00 0.01 -0.00 0.02 0.07 0.00 -0.00 -0.02 8 6 -0.02 0.01 0.08 0.02 -0.01 -0.07 -0.01 -0.00 0.02 9 6 0.03 -0.02 -0.08 -0.02 0.01 0.04 0.01 -0.00 -0.01 10 1 -0.08 0.11 0.49 0.05 -0.07 -0.31 -0.01 0.02 0.08 11 1 0.07 -0.09 -0.46 -0.09 0.09 0.49 0.02 -0.03 -0.12 12 1 -0.00 -0.00 -0.05 0.10 -0.08 -0.47 -0.03 0.03 0.12 13 1 -0.10 0.09 0.50 -0.09 0.06 0.46 0.03 -0.02 -0.15 14 1 0.08 -0.07 -0.45 0.05 -0.05 -0.26 -0.01 0.02 0.14 15 1 0.02 -0.01 0.03 0.01 -0.07 0.20 0.07 -0.24 0.67 16 1 -0.00 0.00 -0.04 -0.01 0.07 -0.18 -0.04 0.21 -0.55 17 1 0.01 0.02 0.02 -0.02 0.05 0.01 -0.02 0.14 0.03 18 1 -0.00 0.00 0.01 0.01 0.00 -0.02 0.00 0.06 -0.02 19 1 -0.01 0.01 0.01 0.02 -0.04 -0.03 0.02 -0.09 -0.08 22 23 24 A A A Frequencies -- 1016.5278 1059.0394 1072.4833 Red. masses -- 6.0308 2.2400 1.5029 Frc consts -- 3.6717 1.4802 1.0185 IR Inten -- 0.1279 1.1164 4.0158 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.00 -0.01 0.01 -0.02 0.00 0.05 -0.14 2 6 -0.00 0.01 0.01 0.02 -0.01 0.02 0.01 -0.05 0.14 3 6 -0.02 0.00 0.00 0.01 0.01 0.00 -0.01 0.01 -0.01 4 6 -0.01 -0.01 -0.02 -0.03 -0.01 -0.01 0.00 0.00 0.00 5 6 0.05 0.39 -0.05 -0.07 0.03 -0.02 0.00 -0.00 0.00 6 6 0.05 -0.06 0.02 0.08 -0.17 0.04 -0.01 0.01 -0.00 7 6 -0.33 -0.13 -0.04 0.15 0.06 0.02 -0.01 -0.01 -0.00 8 6 0.00 0.08 -0.03 -0.04 0.18 -0.04 0.00 -0.01 0.00 9 6 0.27 -0.26 0.12 -0.04 -0.07 0.00 -0.00 0.01 0.00 10 1 0.23 -0.38 0.00 -0.27 -0.31 0.05 0.01 0.00 -0.03 11 1 -0.07 0.09 0.04 -0.41 0.25 -0.15 0.04 -0.02 0.02 12 1 -0.34 -0.13 -0.07 0.16 0.07 0.03 -0.01 -0.01 -0.00 13 1 -0.00 -0.10 0.03 -0.16 -0.47 0.03 0.01 0.04 -0.00 14 1 -0.04 0.42 -0.07 -0.39 0.07 -0.07 0.03 -0.01 0.00 15 1 0.00 -0.01 0.03 0.02 0.01 0.01 -0.03 0.03 -0.07 16 1 -0.00 0.02 0.00 0.06 -0.04 -0.07 -0.01 0.11 -0.26 17 1 -0.01 -0.03 -0.02 0.04 -0.01 0.03 0.18 -0.51 0.00 18 1 -0.00 -0.01 0.00 0.02 -0.06 -0.00 -0.01 -0.29 0.19 19 1 0.01 -0.02 -0.01 -0.00 0.08 0.05 -0.19 0.51 0.39 25 26 27 A A A Frequencies -- 1100.3076 1119.6318 1192.8526 Red. masses -- 1.6693 1.6027 1.0963 Frc consts -- 1.1907 1.1837 0.9191 IR Inten -- 2.1692 2.6613 0.0251 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.07 0.03 -0.07 -0.03 -0.01 0.00 -0.00 -0.00 2 6 -0.08 -0.10 -0.04 0.07 0.06 0.03 -0.00 0.00 0.00 3 6 0.00 0.02 0.02 -0.00 -0.04 -0.01 -0.00 -0.00 0.00 4 6 0.02 0.06 -0.03 -0.07 0.02 0.00 0.00 -0.01 0.00 5 6 -0.04 -0.05 0.01 -0.07 -0.06 -0.01 0.01 -0.00 0.00 6 6 0.03 -0.02 0.01 0.07 -0.03 0.02 -0.03 -0.03 -0.00 7 6 -0.01 0.05 -0.01 -0.03 0.06 -0.02 -0.02 0.06 -0.01 8 6 -0.03 -0.06 0.00 -0.01 -0.05 0.00 0.04 -0.01 0.01 9 6 0.06 -0.02 0.03 0.09 0.01 0.01 -0.00 -0.01 0.00 10 1 0.16 0.04 -0.06 0.37 0.33 0.00 -0.11 -0.12 0.01 11 1 -0.22 -0.03 -0.02 -0.17 -0.02 -0.02 0.47 -0.07 0.10 12 1 -0.09 0.30 -0.07 -0.17 0.45 -0.11 -0.21 0.61 -0.14 13 1 0.11 0.07 0.01 0.23 0.14 0.02 -0.33 -0.39 -0.00 14 1 -0.26 -0.02 -0.07 -0.35 -0.02 -0.05 0.18 -0.03 0.04 15 1 0.34 0.04 -0.04 -0.13 -0.04 -0.01 -0.00 -0.00 -0.00 16 1 -0.24 0.08 0.04 0.16 -0.04 -0.06 -0.00 0.00 0.00 17 1 -0.08 -0.27 -0.20 0.04 0.15 0.12 0.00 0.00 0.00 18 1 -0.23 0.44 0.27 0.14 -0.27 -0.16 0.00 -0.00 -0.00 19 1 -0.19 -0.08 0.01 0.12 0.07 0.01 -0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1216.7738 1221.4748 1292.1746 Red. masses -- 1.1367 2.5126 1.3976 Frc consts -- 0.9916 2.2088 1.3750 IR Inten -- 0.3122 0.0909 0.0716 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.03 -0.05 -0.02 -0.05 -0.04 -0.02 2 6 0.00 -0.01 0.00 -0.04 0.06 0.02 0.00 0.06 0.03 3 6 0.01 0.01 0.00 -0.03 -0.10 -0.04 0.02 -0.03 -0.01 4 6 -0.03 -0.01 -0.01 0.29 0.07 0.06 -0.07 0.09 -0.04 5 6 0.05 -0.01 0.01 0.02 0.02 -0.00 0.03 -0.03 0.01 6 6 -0.02 -0.04 0.00 -0.08 0.03 -0.02 -0.02 -0.04 0.00 7 6 -0.01 -0.01 -0.00 0.02 0.00 0.00 -0.01 0.03 -0.01 8 6 -0.04 0.01 -0.01 -0.07 -0.08 -0.00 0.05 -0.00 0.01 9 6 0.03 0.04 0.00 0.05 0.05 0.00 -0.02 -0.05 0.00 10 1 0.34 0.38 -0.03 -0.04 -0.08 0.00 -0.10 -0.14 0.02 11 1 -0.46 0.08 -0.10 -0.36 -0.04 -0.06 -0.06 0.01 -0.02 12 1 -0.00 -0.03 0.00 0.00 0.06 -0.01 0.02 -0.05 0.01 13 1 -0.29 -0.35 -0.00 -0.31 -0.22 -0.02 0.12 0.11 0.01 14 1 0.52 -0.09 0.11 -0.35 0.10 -0.08 0.21 -0.06 0.05 15 1 0.04 0.02 -0.02 -0.22 -0.12 0.02 0.67 -0.02 -0.05 16 1 0.01 -0.02 -0.01 -0.34 0.41 0.21 -0.31 0.45 0.20 17 1 -0.01 -0.02 -0.01 0.01 0.04 0.04 0.02 0.04 0.06 18 1 -0.01 0.02 0.01 0.06 -0.18 -0.08 0.08 -0.18 -0.11 19 1 -0.01 0.01 0.01 0.05 -0.01 -0.02 0.08 0.02 -0.01 31 32 33 A A A Frequencies -- 1357.5464 1368.8814 1428.9213 Red. masses -- 2.6100 1.5576 1.2340 Frc consts -- 2.8340 1.7197 1.4845 IR Inten -- 0.9968 0.2107 6.7683 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.00 -0.00 -0.00 0.01 -0.11 -0.04 2 6 0.02 -0.01 -0.01 0.01 0.00 -0.00 0.02 -0.04 -0.02 3 6 -0.06 -0.04 -0.00 -0.02 -0.01 0.00 0.06 0.02 0.01 4 6 -0.00 0.23 -0.02 0.00 0.03 -0.00 -0.02 -0.00 -0.00 5 6 0.13 -0.03 0.03 -0.12 0.00 -0.02 -0.00 0.01 -0.00 6 6 -0.11 -0.11 -0.00 0.03 0.02 0.00 -0.00 -0.02 0.00 7 6 -0.04 0.10 -0.02 0.04 -0.11 0.03 -0.00 0.00 -0.00 8 6 0.13 -0.06 0.04 -0.04 -0.01 -0.00 0.02 0.01 0.00 9 6 -0.04 -0.07 0.00 0.10 0.09 0.00 -0.01 -0.01 -0.00 10 1 -0.19 -0.24 0.02 -0.37 -0.46 0.02 0.03 0.03 -0.01 11 1 -0.37 0.02 -0.09 -0.30 0.03 -0.06 -0.01 0.01 -0.00 12 1 0.01 -0.04 0.01 -0.11 0.33 -0.08 -0.01 0.02 -0.01 13 1 0.12 0.16 0.00 0.18 0.20 0.00 0.05 0.04 0.00 14 1 0.10 -0.02 0.03 0.52 -0.10 0.12 0.04 -0.00 0.01 15 1 -0.55 -0.04 0.02 -0.06 -0.01 -0.00 -0.30 0.03 0.01 16 1 0.31 -0.35 -0.19 0.06 -0.06 -0.03 -0.21 0.24 0.10 17 1 -0.00 -0.01 -0.02 0.02 0.04 0.02 0.01 0.50 0.05 18 1 -0.02 0.07 0.04 -0.02 0.01 0.02 -0.26 0.40 0.03 19 1 -0.03 -0.02 -0.01 -0.00 -0.00 0.00 -0.01 0.37 0.39 34 35 36 A A A Frequencies -- 1460.5087 1493.8462 1517.9426 Red. masses -- 1.4835 2.0256 1.0591 Frc consts -- 1.8645 2.6633 1.4378 IR Inten -- 5.8621 7.7319 4.8902 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 -0.03 0.03 -0.02 0.00 -0.04 -0.02 0.02 2 6 -0.02 0.10 0.04 -0.04 0.05 0.02 -0.00 -0.01 0.01 3 6 -0.11 -0.05 -0.01 -0.00 0.00 -0.01 -0.03 0.01 0.00 4 6 0.02 0.03 -0.01 0.05 -0.13 0.03 0.01 -0.01 0.00 5 6 0.01 -0.03 0.01 0.05 0.08 -0.00 0.01 0.00 0.00 6 6 0.03 0.04 -0.00 -0.13 -0.06 -0.02 -0.01 0.01 -0.00 7 6 -0.01 0.01 -0.00 0.04 -0.09 0.02 0.00 -0.02 0.00 8 6 -0.04 -0.02 -0.00 0.12 0.05 0.02 0.01 0.00 0.00 9 6 0.03 0.01 0.00 -0.10 0.01 -0.02 -0.00 0.01 -0.00 10 1 -0.04 -0.08 0.00 0.06 0.22 -0.02 -0.02 -0.00 0.01 11 1 0.06 -0.04 0.02 -0.33 0.13 -0.09 -0.05 0.01 -0.01 12 1 0.04 -0.14 0.03 -0.17 0.51 -0.12 -0.02 0.05 -0.01 13 1 -0.13 -0.15 -0.00 0.21 0.35 -0.02 -0.01 0.01 -0.00 14 1 -0.10 -0.02 -0.02 -0.13 0.12 -0.05 -0.04 0.01 -0.01 15 1 0.53 -0.05 -0.02 0.28 -0.01 -0.01 0.07 0.01 0.00 16 1 0.37 -0.37 -0.19 0.08 -0.11 -0.04 0.03 -0.04 -0.04 17 1 -0.07 0.30 -0.10 -0.15 0.08 -0.19 0.08 -0.41 0.07 18 1 -0.13 0.23 0.01 0.06 -0.02 -0.07 -0.02 0.44 -0.39 19 1 -0.13 0.17 0.26 -0.18 0.02 0.12 0.62 0.26 -0.02 37 38 39 A A A Frequencies -- 1522.0248 1546.0092 1633.0924 Red. masses -- 1.0847 2.2079 5.1600 Frc consts -- 1.4804 3.1092 8.1082 IR Inten -- 4.4571 9.4015 0.9424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.06 -0.00 0.01 0.01 0.01 -0.01 -0.01 2 6 0.00 0.01 -0.01 0.02 -0.03 -0.01 -0.06 0.03 0.02 3 6 -0.03 0.00 0.00 0.03 0.03 0.01 0.04 0.01 -0.01 4 6 0.01 -0.02 0.00 -0.13 -0.06 -0.02 0.06 -0.25 0.05 5 6 0.02 0.01 0.00 0.10 -0.06 0.03 -0.15 0.12 -0.05 6 6 -0.02 0.00 -0.00 0.06 0.14 -0.01 0.02 -0.20 0.04 7 6 0.00 -0.02 0.00 -0.09 -0.05 -0.01 -0.12 0.33 -0.08 8 6 0.02 0.01 0.00 0.14 -0.05 0.04 0.12 -0.17 0.06 9 6 -0.01 0.01 -0.00 0.03 0.11 -0.02 0.05 0.20 -0.03 10 1 0.01 0.03 -0.03 -0.33 -0.28 -0.00 -0.29 -0.17 -0.01 11 1 -0.06 0.02 -0.02 -0.47 0.04 -0.10 -0.20 -0.14 -0.02 12 1 -0.03 0.07 -0.02 -0.13 -0.00 -0.02 0.16 -0.49 0.12 13 1 -0.00 0.02 -0.00 -0.33 -0.31 -0.02 0.22 0.01 0.04 14 1 -0.06 0.02 -0.02 -0.46 0.02 -0.09 0.28 0.05 0.05 15 1 0.12 -0.00 0.01 0.00 0.03 -0.00 0.13 -0.00 -0.01 16 1 0.04 -0.04 0.00 -0.07 0.09 0.04 0.00 -0.05 0.00 17 1 0.46 0.07 0.50 -0.05 0.03 -0.04 0.03 -0.05 0.02 18 1 -0.35 0.03 0.50 0.05 -0.06 -0.02 -0.03 0.05 0.01 19 1 0.19 -0.13 -0.24 -0.07 -0.01 0.01 0.05 -0.00 -0.02 40 41 42 A A A Frequencies -- 1662.0318 1721.8698 3028.5658 Red. masses -- 5.4878 6.3386 1.0451 Frc consts -- 8.9316 11.0725 5.6479 IR Inten -- 3.5319 2.7359 29.3722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.04 -0.04 -0.03 -0.03 0.05 -0.01 2 6 0.00 -0.01 -0.00 -0.40 0.24 0.11 0.00 0.00 0.00 3 6 0.03 0.02 0.01 0.45 -0.15 -0.06 0.00 0.00 0.00 4 6 -0.19 -0.08 -0.02 -0.10 0.05 -0.01 -0.00 -0.00 -0.00 5 6 0.30 0.03 0.05 -0.01 -0.03 0.00 0.00 -0.00 -0.00 6 6 -0.24 -0.16 -0.02 0.03 0.04 -0.00 -0.00 0.00 -0.00 7 6 0.13 0.04 0.02 -0.00 -0.03 0.01 -0.00 0.00 -0.00 8 6 -0.28 -0.02 -0.05 -0.00 0.02 -0.01 0.00 -0.00 -0.00 9 6 0.24 0.17 0.02 0.01 -0.03 0.00 0.00 -0.00 0.00 10 1 -0.19 -0.33 0.03 0.00 -0.02 0.03 -0.00 0.00 -0.00 11 1 0.31 -0.12 0.09 0.02 0.01 0.00 -0.00 0.00 -0.00 12 1 0.14 0.07 0.02 -0.02 0.01 -0.00 -0.00 -0.00 0.00 13 1 0.16 0.32 -0.02 -0.04 -0.04 -0.00 0.00 -0.00 0.00 14 1 -0.37 0.15 -0.09 -0.01 -0.04 0.01 0.00 -0.00 -0.00 15 1 -0.01 0.02 -0.02 -0.36 -0.17 -0.11 -0.00 -0.01 -0.00 16 1 -0.02 0.03 0.02 0.06 -0.39 -0.17 -0.02 -0.01 -0.00 17 1 0.01 0.00 0.01 0.11 -0.24 0.03 0.32 0.05 -0.30 18 1 -0.00 -0.00 0.01 -0.12 0.18 0.08 -0.26 -0.11 -0.15 19 1 -0.00 0.00 -0.00 0.13 -0.06 -0.10 0.25 -0.54 0.59 43 44 45 A A A Frequencies -- 3079.4120 3130.0730 3140.1666 Red. masses -- 1.0934 1.0918 1.0896 Frc consts -- 6.1088 6.3023 6.3301 IR Inten -- 27.0973 3.4870 6.8736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.08 -0.06 -0.02 -0.02 0.05 0.01 0.01 2 6 0.00 0.00 0.00 0.03 0.02 0.01 0.02 0.02 0.01 3 6 0.00 -0.00 0.00 -0.00 -0.03 -0.01 0.00 -0.06 -0.02 4 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -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 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 1 -0.00 0.00 -0.00 0.03 -0.02 0.01 -0.04 0.03 -0.02 11 1 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 12 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 13 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 14 1 -0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.05 0.00 15 1 -0.00 0.00 0.00 0.00 0.37 0.13 0.00 0.68 0.24 16 1 -0.03 -0.02 -0.01 -0.41 -0.28 -0.10 -0.27 -0.19 -0.07 17 1 0.63 0.07 -0.55 0.17 0.02 -0.16 -0.15 -0.02 0.14 18 1 -0.18 -0.09 -0.08 0.57 0.28 0.33 -0.43 -0.21 -0.25 19 1 -0.16 0.32 -0.34 0.02 -0.09 0.09 -0.02 0.06 -0.06 46 47 48 A A A Frequencies -- 3161.0561 3175.4980 3183.1521 Red. masses -- 1.0934 1.0856 1.0874 Frc consts -- 6.4374 6.4496 6.4915 IR Inten -- 48.2962 8.5059 0.9212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 6 -0.06 -0.04 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 0.00 -0.05 -0.02 0.00 -0.01 -0.00 -0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 0.00 0.01 -0.00 -0.01 -0.06 0.01 0.01 0.04 -0.00 6 6 0.00 -0.00 0.00 -0.03 0.03 -0.01 -0.00 -0.00 -0.00 7 6 -0.00 -0.00 -0.00 0.03 0.01 0.00 0.04 0.02 0.00 8 6 -0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.01 -0.06 0.01 9 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 10 1 0.02 -0.01 0.01 0.04 -0.03 0.02 0.14 -0.12 0.06 11 1 0.00 0.01 -0.00 0.05 0.24 -0.04 0.13 0.68 -0.10 12 1 0.01 0.00 0.00 -0.30 -0.11 -0.04 -0.45 -0.17 -0.06 13 1 -0.02 0.01 -0.01 0.41 -0.35 0.13 0.00 0.00 0.00 14 1 -0.02 -0.08 0.01 0.13 0.70 -0.09 -0.09 -0.46 0.06 15 1 0.00 0.52 0.18 0.00 0.07 0.03 -0.00 -0.04 -0.01 16 1 0.63 0.45 0.15 0.03 0.02 0.01 -0.02 -0.01 -0.00 17 1 0.08 0.01 -0.07 0.00 0.00 -0.00 -0.01 -0.00 0.01 18 1 0.16 0.08 0.09 0.00 0.00 0.00 -0.02 -0.01 -0.01 19 1 0.01 -0.03 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 49 50 51 A A A Frequencies -- 3193.2647 3205.8060 3218.1013 Red. masses -- 1.0922 1.0959 1.0934 Frc consts -- 6.5617 6.6359 6.6717 IR Inten -- 32.3108 33.7638 9.7961 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 -0.01 -0.04 0.00 0.01 0.02 -0.00 -0.00 -0.00 0.00 6 6 0.04 -0.03 0.01 -0.04 0.03 -0.01 0.01 -0.01 0.00 7 6 -0.03 -0.01 -0.00 -0.06 -0.02 -0.01 0.02 0.00 0.00 8 6 -0.01 -0.04 0.01 -0.00 -0.02 0.00 0.01 0.03 -0.00 9 6 -0.01 0.01 -0.00 -0.02 0.02 -0.01 -0.06 0.05 -0.02 10 1 0.12 -0.11 0.05 0.22 -0.19 0.09 0.66 -0.57 0.26 11 1 0.09 0.49 -0.07 0.04 0.24 -0.04 -0.07 -0.33 0.05 12 1 0.34 0.12 0.05 0.64 0.24 0.08 -0.17 -0.06 -0.02 13 1 -0.45 0.38 -0.15 0.41 -0.35 0.14 -0.07 0.06 -0.02 14 1 0.08 0.43 -0.05 -0.04 -0.21 0.03 0.01 0.04 -0.01 15 1 0.00 0.03 0.01 -0.00 -0.01 -0.00 0.00 0.01 0.00 16 1 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 17 1 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.01 18 1 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.04 -0.02 -0.02 19 1 -0.00 0.00 -0.00 -0.00 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 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: 118.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 477.065054 1688.412568 2069.567878 X 0.999926 -0.012005 -0.002075 Y 0.012014 0.999919 0.004098 Z 0.002025 -0.004122 0.999989 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18156 0.05130 0.04185 Rotational constants (GHZ): 3.78301 1.06890 0.87204 Zero-point vibrational energy 426397.5 (Joules/Mol) 101.91144 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 78.69 184.33 241.47 330.31 425.85 (Kelvin) 594.70 606.72 676.11 758.96 911.39 966.18 1022.91 1039.93 1135.74 1186.96 1239.34 1340.75 1361.92 1394.30 1429.71 1445.54 1462.56 1523.72 1543.06 1583.10 1610.90 1716.25 1750.67 1757.43 1859.15 1953.21 1969.52 2055.90 2101.35 2149.31 2183.98 2189.85 2224.36 2349.66 2391.29 2477.39 4357.43 4430.59 4503.48 4518.00 4548.05 4568.83 4579.85 4594.40 4612.44 4630.13 Zero-point correction= 0.162406 (Hartree/Particle) Thermal correction to Energy= 0.170495 Thermal correction to Enthalpy= 0.171439 Thermal correction to Gibbs Free Energy= 0.129303 Sum of electronic and zero-point Energies= -348.801279 Sum of electronic and thermal Energies= -348.793191 Sum of electronic and thermal Enthalpies= -348.792246 Sum of electronic and thermal Free Energies= -348.834382 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.987 31.029 88.682 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.213 Rotational 0.889 2.981 28.901 Vibrational 105.210 25.067 19.568 Vibration 1 0.596 1.976 4.640 Vibration 2 0.611 1.925 2.974 Vibration 3 0.625 1.882 2.460 Vibration 4 0.652 1.796 1.882 Vibration 5 0.690 1.681 1.440 Vibration 6 0.777 1.441 0.915 Vibration 7 0.784 1.423 0.886 Vibration 8 0.827 1.317 0.738 Vibration 9 0.882 1.189 0.593 Q Log10(Q) Ln(Q) Total Bot 0.334688D-59 -59.475360 -136.947077 Total V=0 0.168364D+16 15.226250 35.059735 Vib (Bot) 0.143588D-72 -72.842882 -167.726935 Vib (Bot) 1 0.377783D+01 0.577242 1.329149 Vib (Bot) 2 0.159197D+01 0.201934 0.464970 Vib (Bot) 3 0.120160D+01 0.079762 0.183658 Vib (Bot) 4 0.858070D+00 -0.066477 -0.153070 Vib (Bot) 5 0.643985D+00 -0.191125 -0.440080 Vib (Bot) 6 0.426958D+00 -0.369614 -0.851069 Vib (Bot) 7 0.415855D+00 -0.381058 -0.877419 Vib (Bot) 8 0.358965D+00 -0.444948 -1.024530 Vib (Bot) 9 0.303887D+00 -0.517288 -1.191100 Vib (V=0) 0.722316D+02 1.858727 4.279878 Vib (V=0) 1 0.431077D+01 0.634555 1.461117 Vib (V=0) 2 0.216864D+01 0.336187 0.774100 Vib (V=0) 3 0.180148D+01 0.255630 0.588609 Vib (V=0) 4 0.149312D+01 0.174094 0.400867 Vib (V=0) 5 0.131530D+01 0.119025 0.274066 Vib (V=0) 6 0.115749D+01 0.063517 0.146254 Vib (V=0) 7 0.115033D+01 0.060824 0.140053 Vib (V=0) 8 0.111551D+01 0.047475 0.109314 Vib (V=0) 9 0.108510D+01 0.035472 0.081676 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.504323D+08 7.702709 17.736142 Rotational 0.462183D+06 5.664814 13.043715 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019006 -0.000013896 -0.000014416 2 6 0.000010094 0.000007366 -0.000011593 3 6 -0.000005786 -0.000000072 0.000023030 4 6 -0.000014157 0.000001370 -0.000034700 5 6 0.000018592 0.000002579 0.000013623 6 6 -0.000012776 0.000004294 0.000012316 7 6 -0.000001001 -0.000006668 -0.000010591 8 6 0.000009921 0.000006346 -0.000000163 9 6 -0.000002697 0.000001694 0.000017353 10 1 -0.000006320 -0.000002243 -0.000004875 11 1 -0.000002079 -0.000002700 0.000000399 12 1 -0.000000113 -0.000001089 0.000001169 13 1 -0.000001234 -0.000000391 0.000000437 14 1 0.000000570 -0.000002393 0.000001065 15 1 0.000003953 -0.000003253 -0.000004548 16 1 0.000002280 0.000000958 -0.000000451 17 1 0.000015724 -0.000007674 0.000006247 18 1 -0.000008607 -0.000008086 -0.000004864 19 1 0.000012643 0.000023856 0.000010562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034700 RMS 0.000010256 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026606 RMS 0.000006028 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 --- 0.00132 0.00611 0.01619 0.01701 0.01733 Eigenvalues --- 0.01779 0.02273 0.02366 0.02511 0.02572 Eigenvalues --- 0.02682 0.02729 0.02831 0.03268 0.05955 Eigenvalues --- 0.06084 0.11048 0.11613 0.11883 0.12079 Eigenvalues --- 0.12478 0.12519 0.12760 0.13064 0.14629 Eigenvalues --- 0.14870 0.17578 0.17781 0.19373 0.19498 Eigenvalues --- 0.19912 0.27313 0.29776 0.31757 0.32958 Eigenvalues --- 0.33281 0.34147 0.34953 0.35145 0.35364 Eigenvalues --- 0.35706 0.35948 0.35987 0.36179 0.37264 Eigenvalues --- 0.41795 0.42404 0.46647 0.47154 0.51170 Eigenvalues --- 0.62215 Angle between quadratic step and forces= 56.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012556 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84030 -0.00000 0.00000 -0.00001 -0.00001 2.84029 R2 2.07323 -0.00002 0.00000 -0.00005 -0.00005 2.07317 R3 2.06611 -0.00001 0.00000 -0.00003 -0.00003 2.06608 R4 2.07831 -0.00003 0.00000 -0.00008 -0.00008 2.07823 R5 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R6 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 R7 2.78730 -0.00001 0.00000 -0.00002 -0.00002 2.78728 R8 2.06046 -0.00000 0.00000 -0.00002 -0.00002 2.06044 R9 2.65983 0.00002 0.00000 0.00006 0.00006 2.65989 R10 2.65884 -0.00001 0.00000 -0.00004 -0.00004 2.65880 R11 2.63202 -0.00001 0.00000 -0.00004 -0.00004 2.63199 R12 2.05551 -0.00000 0.00000 -0.00000 -0.00000 2.05551 R13 2.63954 0.00001 0.00000 0.00004 0.00004 2.63958 R14 2.05415 -0.00000 0.00000 -0.00000 -0.00000 2.05414 R15 2.63767 -0.00000 0.00000 -0.00002 -0.00002 2.63765 R16 2.05355 -0.00000 0.00000 -0.00000 -0.00000 2.05355 R17 2.63570 0.00000 0.00000 0.00002 0.00002 2.63573 R18 2.05428 -0.00000 0.00000 -0.00000 -0.00000 2.05428 R19 2.05023 0.00001 0.00000 0.00002 0.00002 2.05025 A1 1.92236 -0.00000 0.00000 -0.00003 -0.00003 1.92233 A2 1.96188 0.00001 0.00000 0.00004 0.00004 1.96192 A3 1.94862 0.00001 0.00000 0.00006 0.00006 1.94868 A4 1.88807 -0.00000 0.00000 -0.00003 -0.00003 1.88804 A5 1.85746 0.00000 0.00000 0.00006 0.00006 1.85752 A6 1.88133 -0.00001 0.00000 -0.00010 -0.00010 1.88123 A7 2.24462 0.00000 0.00000 0.00007 0.00007 2.24469 A8 2.00665 -0.00000 0.00000 -0.00003 -0.00003 2.00662 A9 2.03140 -0.00000 0.00000 -0.00003 -0.00003 2.03137 A10 2.25470 -0.00002 0.00000 -0.00007 -0.00007 2.25463 A11 2.03598 0.00001 0.00000 0.00006 0.00006 2.03604 A12 1.99194 0.00001 0.00000 0.00002 0.00002 1.99196 A13 2.07298 0.00000 0.00000 -0.00002 -0.00002 2.07296 A14 2.15400 -0.00000 0.00000 0.00002 0.00002 2.15403 A15 2.05572 0.00000 0.00000 -0.00001 -0.00001 2.05571 A16 2.11712 -0.00000 0.00000 0.00000 0.00000 2.11712 A17 2.07688 0.00000 0.00000 -0.00000 -0.00000 2.07688 A18 2.08913 0.00000 0.00000 0.00000 0.00000 2.08913 A19 2.09640 -0.00000 0.00000 -0.00001 -0.00001 2.09640 A20 2.09029 0.00000 0.00000 0.00001 0.00001 2.09030 A21 2.09648 0.00000 0.00000 -0.00000 -0.00000 2.09648 A22 2.08408 0.00000 0.00000 0.00001 0.00001 2.08409 A23 2.09956 -0.00000 0.00000 -0.00001 -0.00001 2.09955 A24 2.09946 -0.00000 0.00000 0.00000 0.00000 2.09947 A25 2.10162 -0.00000 0.00000 -0.00001 -0.00001 2.10161 A26 2.09498 0.00000 0.00000 0.00003 0.00003 2.09501 A27 2.08652 -0.00000 0.00000 -0.00002 -0.00002 2.08650 A28 2.11096 0.00000 0.00000 0.00001 0.00001 2.11097 A29 2.08761 -0.00000 0.00000 -0.00001 -0.00001 2.08760 A30 2.08404 0.00000 0.00000 -0.00000 -0.00000 2.08404 D1 -2.40880 0.00000 0.00000 0.00008 0.00008 -2.40872 D2 0.69692 0.00000 0.00000 0.00009 0.00009 0.69701 D3 -0.30203 0.00000 0.00000 0.00005 0.00005 -0.30198 D4 2.80370 0.00000 0.00000 0.00006 0.00006 2.80376 D5 1.81474 -0.00000 0.00000 -0.00001 -0.00001 1.81474 D6 -1.36272 -0.00000 0.00000 0.00000 0.00000 -1.36272 D7 -0.04338 0.00000 0.00000 -0.00001 -0.00001 -0.04340 D8 3.05958 0.00001 0.00000 0.00009 0.00009 3.05967 D9 3.13451 0.00000 0.00000 -0.00002 -0.00002 3.13448 D10 -0.04571 0.00000 0.00000 0.00008 0.00008 -0.04563 D11 2.57427 0.00000 0.00000 0.00026 0.00026 2.57453 D12 -0.60154 0.00000 0.00000 0.00014 0.00014 -0.60141 D13 -0.52949 0.00000 0.00000 0.00015 0.00015 -0.52934 D14 2.57787 -0.00000 0.00000 0.00003 0.00003 2.57791 D15 -3.14148 -0.00000 0.00000 -0.00004 -0.00004 -3.14152 D16 -0.01134 -0.00000 0.00000 -0.00001 -0.00001 -0.01136 D17 0.03240 0.00000 0.00000 0.00008 0.00008 0.03248 D18 -3.12065 0.00000 0.00000 0.00010 0.00010 -3.12055 D19 -3.13646 0.00000 0.00000 0.00005 0.00005 -3.13641 D20 -0.03181 0.00000 0.00000 0.00005 0.00005 -0.03176 D21 -0.02877 -0.00000 0.00000 -0.00007 -0.00007 -0.02884 D22 3.07587 -0.00000 0.00000 -0.00007 -0.00007 3.07581 D23 -0.01415 -0.00000 0.00000 -0.00005 -0.00005 -0.01420 D24 3.13193 -0.00000 0.00000 -0.00002 -0.00002 3.13192 D25 3.13898 -0.00000 0.00000 -0.00008 -0.00008 3.13890 D26 0.00188 -0.00000 0.00000 -0.00004 -0.00004 0.00184 D27 -0.00858 0.00000 0.00000 0.00002 0.00002 -0.00856 D28 -3.13639 0.00000 0.00000 0.00004 0.00004 -3.13636 D29 3.12851 -0.00000 0.00000 -0.00002 -0.00002 3.12849 D30 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D31 0.01209 -0.00000 0.00000 -0.00001 -0.00001 0.01207 D32 -3.11706 0.00000 0.00000 0.00006 0.00006 -3.11700 D33 3.13990 -0.00000 0.00000 -0.00003 -0.00003 3.13987 D34 0.01076 0.00000 0.00000 0.00005 0.00005 0.01080 D35 0.00703 0.00000 0.00000 0.00004 0.00004 0.00707 D36 -3.09769 0.00000 0.00000 0.00004 0.00004 -3.09765 D37 3.13624 -0.00000 0.00000 -0.00004 -0.00004 3.13620 D38 0.03152 -0.00000 0.00000 -0.00004 -0.00004 0.03148 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000408 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-7.954199D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.503 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0971 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0998 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3442 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0901 -DE/DX = 0.0 ! ! R7 R(3,4) 1.475 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0903 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4075 -DE/DX = 0.0 ! ! R10 R(4,9) 1.407 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3928 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0877 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3968 -DE/DX = 0.0 ! ! R14 R(6,13) 1.087 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3958 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0867 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3948 -DE/DX = 0.0 ! ! R18 R(8,11) 1.0871 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,17) 110.143 -DE/DX = 0.0 ! ! A2 A(2,1,18) 112.4075 -DE/DX = 0.0 ! ! A3 A(2,1,19) 111.6475 -DE/DX = 0.0 ! ! A4 A(17,1,18) 108.1785 -DE/DX = 0.0 ! ! A5 A(17,1,19) 106.4245 -DE/DX = 0.0 ! ! A6 A(18,1,19) 107.7925 -DE/DX = 0.0 ! ! A7 A(1,2,3) 128.6073 -DE/DX = 0.0 ! ! A8 A(1,2,16) 114.9727 -DE/DX = 0.0 ! ! A9 A(3,2,16) 116.3909 -DE/DX = 0.0 ! ! A10 A(2,3,4) 129.1848 -DE/DX = 0.0 ! ! A11 A(2,3,15) 116.653 -DE/DX = 0.0 ! ! A12 A(4,3,15) 114.1298 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.7728 -DE/DX = 0.0 ! ! A14 A(3,4,9) 123.4153 -DE/DX = 0.0 ! ! A15 A(5,4,9) 117.7842 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.3021 -DE/DX = 0.0 ! ! A17 A(4,5,14) 118.9966 -DE/DX = 0.0 ! ! A18 A(6,5,14) 119.6981 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.115 -DE/DX = 0.0 ! ! A20 A(5,6,13) 119.7649 -DE/DX = 0.0 ! ! A21 A(7,6,13) 120.1197 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.4091 -DE/DX = 0.0 ! ! A23 A(6,7,12) 120.2958 -DE/DX = 0.0 ! ! A24 A(8,7,12) 120.2904 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.4139 -DE/DX = 0.0 ! ! A26 A(7,8,11) 120.0333 -DE/DX = 0.0 ! ! A27 A(9,8,11) 119.549 -DE/DX = 0.0 ! ! A28 A(4,9,8) 120.9489 -DE/DX = 0.0 ! ! A29 A(4,9,10) 119.6111 -DE/DX = 0.0 ! ! A30 A(8,9,10) 119.4066 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -138.0142 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) 39.9307 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -17.3049 -DE/DX = 0.0 ! ! D4 D(18,1,2,16) 160.6399 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 103.9772 -DE/DX = 0.0 ! ! D6 D(19,1,2,16) -78.0779 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -2.4858 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) 175.3011 -DE/DX = 0.0 ! ! D9 D(16,2,3,4) 179.594 -DE/DX = 0.0 ! ! D10 D(16,2,3,15) -2.6191 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 147.4949 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -34.466 -DE/DX = 0.0 ! ! D13 D(15,3,4,5) -30.3378 -DE/DX = 0.0 ! ! D14 D(15,3,4,9) 147.7013 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -179.9936 -DE/DX = 0.0 ! ! D16 D(3,4,5,14) -0.6499 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) 1.8563 -DE/DX = 0.0 ! ! D18 D(9,4,5,14) -178.8 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) -179.7059 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) -1.8227 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) -1.6486 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) 176.2346 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.8105 -DE/DX = 0.0 ! ! D24 D(4,5,6,13) 179.4467 -DE/DX = 0.0 ! ! D25 D(14,5,6,7) 179.8503 -DE/DX = 0.0 ! ! D26 D(14,5,6,13) 0.1075 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.4915 -DE/DX = 0.0 ! ! D28 D(5,6,7,12) -179.7021 -DE/DX = 0.0 ! ! D29 D(13,6,7,8) 179.2504 -DE/DX = 0.0 ! ! D30 D(13,6,7,12) 0.0398 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 0.6926 -DE/DX = 0.0 ! ! D32 D(6,7,8,11) -178.5943 -DE/DX = 0.0 ! ! D33 D(12,7,8,9) 179.9032 -DE/DX = 0.0 ! ! D34 D(12,7,8,11) 0.6162 -DE/DX = 0.0 ! ! D35 D(7,8,9,4) 0.4029 -DE/DX = 0.0 ! ! D36 D(7,8,9,10) -177.4846 -DE/DX = 0.0 ! ! D37 D(11,8,9,4) 179.6932 -DE/DX = 0.0 ! ! D38 D(11,8,9,10) 1.8057 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.116871D+00 0.297057D+00 0.990877D+00 x -0.606087D-01 -0.154052D+00 -0.513862D+00 y 0.220970D-01 0.561651D-01 0.187346D+00 z -0.974537D-01 -0.247703D+00 -0.826247D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.928429D+02 0.137579D+02 0.153077D+02 aniso 0.853961D+02 0.126544D+02 0.140799D+02 xx 0.137639D+03 0.203960D+02 0.226936D+02 yx 0.435522D+01 0.645377D+00 0.718079D+00 yy 0.443630D+02 0.657392D+01 0.731448D+01 zx 0.112381D+02 0.166531D+01 0.185291D+01 zy 0.100140D+02 0.148393D+01 0.165109D+01 zz 0.965263D+02 0.143037D+02 0.159150D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.10006200 -0.56448781 -0.06650311 6 -1.45239416 -0.27018530 -2.42670998 6 -0.68728486 -0.35148518 -4.84748324 6 1.88707187 -0.65674251 -5.87147798 6 2.20363444 -1.94648582 -8.17604805 6 4.58908933 -2.29194405 -9.23331261 6 6.72648209 -1.32447068 -8.02387423 6 6.44510011 0.00425437 -5.76276583 6 4.05601292 0.34205913 -4.70206333 1 3.86381566 1.44585439 -2.98504607 1 8.09081277 0.80262392 -4.82771631 1 8.58936601 -1.58285974 -8.84847940 1 4.78068013 -3.31023997 -11.00697505 1 0.54739017 -2.70132629 -9.13113745 1 -2.15822312 -0.23968307 -6.28599756 1 -3.47228731 -0.01532380 -2.11290750 1 -0.90768069 -1.74448976 1.30838393 1 1.93825947 -1.43240242 -0.43603868 1 0.43630990 1.26375378 0.86292343 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.116871D+00 0.297057D+00 0.990877D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.116871D+00 0.297057D+00 0.990877D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.928429D+02 0.137579D+02 0.153077D+02 aniso 0.853961D+02 0.126544D+02 0.140799D+02 xx 0.116211D+03 0.172207D+02 0.191606D+02 yx 0.691473D+00 0.102466D+00 0.114008D+00 yy 0.508912D+02 0.754130D+01 0.839083D+01 zx -0.245421D+02 -0.363677D+01 -0.404645D+01 zy 0.224133D+02 0.332130D+01 0.369545D+01 zz 0.111426D+03 0.165117D+02 0.183717D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-31G(d)\C9H10\BESSELMAN\21-Oct-2020\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\C9H10 cis 1-propenylbenzene C1\\0,1\C,0.0794069172,0.2890684681,0.0 583634789\C,0.0177396399,-0.1437025635,1.4964119567\C,1.0298689026,-0. 3220753374,2.362761856\C,2.4820262151,-0.1933040958,2.1386738395\C,3.2 939061116,0.2542735954,3.1977493894\C,4.6710281725,0.3952301071,3.0442 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NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 0 hours 19 minutes 36.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 38.5 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 21 06:38:42 2020.