Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273136/Gau-57134.inp" -scrdir="/scratch/webmo-1704971/273136/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 57135. 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 20-Aug-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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=4,6=6,7=112,11=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 beta-methylstyrene 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 1.49884 B2 1.34115 B3 1.47225 B4 1.40579 B5 1.38792 B6 1.39038 B7 1.39174 B8 1.40476 B9 1.07972 B10 1.08409 B11 1.08338 B12 1.08386 B13 1.08456 B14 1.08782 B15 1.08821 B16 1.1205 B17 1.12986 B18 1.12515 A1 132.2514 A2 134.00615 A3 116.64706 A4 121.93181 A5 120.04518 A6 119.10436 A7 116.98883 A8 120.64146 A9 119.30179 A10 120.49293 A11 120.2209 A12 119.2975 A13 111.71373 A14 113.05702 A15 114.48431 A16 109.44341 A17 108.82413 D1 -0.16924 D2 177.40071 D3 179.46627 D4 0.47658 D5 -0.70742 D6 0.23363 D7 178.14326 D8 -179.99344 D9 179.92725 D10 179.49341 D11 -179.57092 D12 -2.59932 D13 -179.39226 D14 -14.46015 D15 107.51201 D16 -135.8168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4988 estimate D2E/DX2 ! ! R2 R(1,17) 1.1205 estimate D2E/DX2 ! ! R3 R(1,18) 1.1299 estimate D2E/DX2 ! ! R4 R(1,19) 1.1251 estimate D2E/DX2 ! ! R5 R(2,3) 1.3412 estimate D2E/DX2 ! ! R6 R(2,16) 1.0882 estimate D2E/DX2 ! ! R7 R(3,4) 1.4722 estimate D2E/DX2 ! ! R8 R(3,15) 1.0878 estimate D2E/DX2 ! ! R9 R(4,5) 1.4058 estimate D2E/DX2 ! ! R10 R(4,9) 1.4048 estimate D2E/DX2 ! ! R11 R(5,6) 1.3879 estimate D2E/DX2 ! ! R12 R(5,14) 1.0846 estimate D2E/DX2 ! ! R13 R(6,7) 1.3904 estimate D2E/DX2 ! ! R14 R(6,13) 1.0839 estimate D2E/DX2 ! ! R15 R(7,8) 1.3917 estimate D2E/DX2 ! ! R16 R(7,12) 1.0834 estimate D2E/DX2 ! ! R17 R(8,9) 1.3889 estimate D2E/DX2 ! ! R18 R(8,11) 1.0841 estimate D2E/DX2 ! ! R19 R(9,10) 1.0797 estimate D2E/DX2 ! ! A1 A(2,1,17) 114.4843 estimate D2E/DX2 ! ! A2 A(2,1,18) 109.4434 estimate D2E/DX2 ! ! A3 A(2,1,19) 108.8241 estimate D2E/DX2 ! ! A4 A(17,1,18) 108.4484 estimate D2E/DX2 ! ! A5 A(17,1,19) 108.3315 estimate D2E/DX2 ! ! A6 A(18,1,19) 107.0511 estimate D2E/DX2 ! ! A7 A(1,2,3) 132.2514 estimate D2E/DX2 ! ! A8 A(1,2,16) 113.057 estimate D2E/DX2 ! ! A9 A(3,2,16) 114.6892 estimate D2E/DX2 ! ! A10 A(2,3,4) 134.0061 estimate D2E/DX2 ! ! A11 A(2,3,15) 114.2801 estimate D2E/DX2 ! ! A12 A(4,3,15) 111.7137 estimate D2E/DX2 ! ! A13 A(3,4,5) 116.6471 estimate D2E/DX2 ! ! A14 A(3,4,9) 126.359 estimate D2E/DX2 ! ! A15 A(5,4,9) 116.9888 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.9318 estimate D2E/DX2 ! ! A17 A(4,5,14) 118.7707 estimate D2E/DX2 ! ! A18 A(6,5,14) 119.2975 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0452 estimate D2E/DX2 ! ! A20 A(5,6,13) 119.7336 estimate D2E/DX2 ! ! A21 A(7,6,13) 120.2209 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.1044 estimate D2E/DX2 ! ! A23 A(6,7,12) 120.4929 estimate D2E/DX2 ! ! A24 A(8,7,12) 120.3996 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.7565 estimate D2E/DX2 ! ! A26 A(7,8,11) 119.9399 estimate D2E/DX2 ! ! A27 A(9,8,11) 119.3018 estimate D2E/DX2 ! ! A28 A(4,9,8) 121.1672 estimate D2E/DX2 ! ! A29 A(4,9,10) 120.6415 estimate D2E/DX2 ! ! A30 A(8,9,10) 118.1818 estimate D2E/DX2 ! ! D1 D(17,1,2,3) -14.4601 estimate D2E/DX2 ! ! D2 D(17,1,2,16) 166.1476 estimate D2E/DX2 ! ! D3 D(18,1,2,3) 107.512 estimate D2E/DX2 ! ! D4 D(18,1,2,16) -71.8803 estimate D2E/DX2 ! ! D5 D(19,1,2,3) -135.8168 estimate D2E/DX2 ! ! D6 D(19,1,2,16) 44.7909 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -0.1692 estimate D2E/DX2 ! ! D8 D(1,2,3,15) 179.8308 estimate D2E/DX2 ! ! D9 D(16,2,3,4) 179.2153 estimate D2E/DX2 ! ! D10 D(16,2,3,15) -0.7847 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 177.4007 estimate D2E/DX2 ! ! D12 D(2,3,4,9) -3.4484 estimate D2E/DX2 ! ! D13 D(15,3,4,5) -2.5993 estimate D2E/DX2 ! ! D14 D(15,3,4,9) 176.5516 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 179.4663 estimate D2E/DX2 ! ! D16 D(3,4,5,14) -0.4865 estimate D2E/DX2 ! ! D17 D(9,4,5,6) 0.2336 estimate D2E/DX2 ! ! D18 D(9,4,5,14) -179.7191 estimate D2E/DX2 ! ! D19 D(3,4,9,8) -179.8643 estimate D2E/DX2 ! ! D20 D(3,4,9,10) -1.0051 estimate D2E/DX2 ! ! D21 D(5,4,9,8) -0.716 estimate D2E/DX2 ! ! D22 D(5,4,9,10) 178.1433 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.4766 estimate D2E/DX2 ! ! D24 D(4,5,6,13) -179.7233 estimate D2E/DX2 ! ! D25 D(14,5,6,7) -179.5709 estimate D2E/DX2 ! ! D26 D(14,5,6,13) 0.2292 estimate D2E/DX2 ! ! D27 D(5,6,7,8) -0.7074 estimate D2E/DX2 ! ! D28 D(5,6,7,12) 179.9273 estimate D2E/DX2 ! ! D29 D(13,6,7,8) 179.4934 estimate D2E/DX2 ! ! D30 D(13,6,7,12) 0.1281 estimate D2E/DX2 ! ! D31 D(6,7,8,9) 0.2308 estimate D2E/DX2 ! ! D32 D(6,7,8,11) -179.2754 estimate D2E/DX2 ! ! D33 D(12,7,8,9) 179.5968 estimate D2E/DX2 ! ! D34 D(12,7,8,11) 0.0905 estimate D2E/DX2 ! ! D35 D(7,8,9,4) 0.4972 estimate D2E/DX2 ! ! D36 D(7,8,9,10) -178.3894 estimate D2E/DX2 ! ! D37 D(11,8,9,4) -179.9934 estimate D2E/DX2 ! ! D38 D(11,8,9,10) 1.12 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 1.498842 3 6 0 0.992722 0.000000 2.400612 4 6 0 2.461826 -0.003128 2.304519 5 6 0 3.173012 0.055090 3.515748 6 6 0 4.560392 0.047255 3.553509 7 6 0 5.288677 -0.009641 2.370497 8 6 0 4.607426 -0.073190 1.158557 9 6 0 3.219005 -0.075260 1.123495 10 1 0 2.733311 -0.152439 0.162281 11 1 0 5.161726 -0.129875 0.228621 12 1 0 6.371845 -0.014945 2.391464 13 1 0 5.072420 0.088917 4.507891 14 1 0 2.617071 0.106785 4.445543 15 1 0 0.657090 0.002928 3.435351 16 1 0 -1.001226 -0.010620 1.925038 17 1 0 0.987433 0.254635 -0.464384 18 1 0 -0.320592 -1.016045 -0.376102 19 1 0 -0.763704 0.742234 -0.363045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498842 0.000000 3 C 2.597775 1.341151 0.000000 4 C 3.372152 2.590311 1.472247 0.000000 5 C 4.736193 3.760180 2.449537 1.405792 0.000000 6 C 5.781595 5.002106 3.749624 2.442641 1.387916 7 C 5.795641 5.360036 4.296072 2.827628 2.406622 8 C 4.751419 4.620554 3.822845 2.433462 2.762308 9 C 3.410263 3.241688 2.567688 1.404756 2.396243 10 H 2.742364 3.046411 2.839544 2.164528 3.388531 11 H 5.168418 5.317306 4.702659 3.408060 3.846349 12 H 6.805860 6.434081 5.379151 3.911003 3.391378 13 H 6.786636 5.898451 4.592653 3.417385 2.143184 14 H 5.159779 3.942526 2.613744 2.149457 1.084556 15 H 3.497629 2.044955 1.087815 2.129763 2.517747 16 H 2.169870 1.088213 2.049905 3.483790 4.467543 17 H 1.120498 2.212266 2.876294 3.147554 4.545110 18 H 1.129859 2.156512 3.235318 3.994194 5.338455 19 H 1.125147 2.144942 3.357639 4.251530 5.569105 6 7 8 9 10 6 C 0.000000 7 C 1.390379 0.000000 8 C 2.398440 1.391740 0.000000 9 C 2.778362 2.417202 1.388865 0.000000 10 H 3.857270 3.380312 2.123948 1.079717 0.000000 11 H 3.383468 2.149001 1.084086 2.139614 2.429426 12 H 2.153039 1.083383 2.153283 3.398791 4.269320 13 H 1.083860 2.150566 3.385341 3.862154 4.941053 14 H 2.139104 3.384797 3.846840 3.381045 4.292673 15 H 3.905342 4.752439 4.560125 3.451694 3.879151 16 H 5.795417 6.305657 5.661129 4.296160 4.132092 17 H 5.380753 5.158206 3.980672 2.758641 1.899081 18 H 6.355821 6.326181 5.246858 3.957602 3.219005 19 H 6.645930 6.683478 5.641739 4.328979 3.647673 11 12 13 14 15 11 H 0.000000 12 H 2.481025 0.000000 13 H 4.285790 2.485670 0.000000 14 H 4.930893 4.281633 2.456205 0.000000 15 H 5.531048 5.809341 4.544543 2.207442 0.000000 16 H 6.393279 7.387810 6.600773 4.411213 2.243043 17 H 4.248862 6.100855 6.437243 5.175419 3.921787 18 H 5.586305 7.310974 7.359274 5.756638 4.064646 19 H 6.018418 7.686136 7.629756 5.912356 4.122261 16 17 18 19 16 H 0.000000 17 H 3.120009 0.000000 18 H 2.601805 1.825747 0.000000 19 H 2.420440 1.820577 1.813302 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 3.134158 0.855492 -0.042930 2 6 0 2.593775 -0.541575 0.009204 3 6 0 1.342699 -1.024402 0.028541 4 6 0 0.007048 -0.405354 0.010522 5 6 0 -1.093069 -1.280217 -0.014144 6 6 0 -2.400746 -0.815208 -0.021812 7 6 0 -2.653464 0.551994 -0.014929 8 6 0 -1.581005 1.438502 0.014678 9 6 0 -0.273318 0.970966 0.032351 10 1 0 0.526356 1.694741 0.081930 11 1 0 -1.762683 2.507112 0.032263 12 1 0 -3.671336 0.922945 -0.022024 13 1 0 -3.222475 -1.521819 -0.036455 14 1 0 -0.909804 -2.349103 -0.026727 15 1 0 1.282696 -2.109927 0.065672 16 1 0 3.374018 -1.299214 0.046774 17 1 0 2.380245 1.634773 -0.325510 18 1 0 3.570045 1.127939 0.963229 19 1 0 3.976469 0.891374 -0.788034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0453520 1.0177090 0.8177340 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 391.9684126617 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= 303 RedAO= T EigKep= 1.39D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -349.061037142 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0049 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18777 -10.18081 -10.17820 -10.17595 -10.17552 Alpha occ. eigenvalues -- -10.17512 -10.17481 -10.17444 -10.17362 -0.86460 Alpha occ. eigenvalues -- -0.80208 -0.75479 -0.74971 -0.69050 -0.61580 Alpha occ. eigenvalues -- -0.60882 -0.55434 -0.50331 -0.48285 -0.46559 Alpha occ. eigenvalues -- -0.43974 -0.42680 -0.42238 -0.41638 -0.38279 Alpha occ. eigenvalues -- -0.37850 -0.36856 -0.34320 -0.33497 -0.29946 Alpha occ. eigenvalues -- -0.25951 -0.22684 Alpha virt. eigenvalues -- -0.04175 -0.01615 -0.00024 0.01224 0.01589 Alpha virt. eigenvalues -- 0.03291 0.03473 0.03674 0.05358 0.05724 Alpha virt. eigenvalues -- 0.05760 0.06451 0.06821 0.07884 0.08318 Alpha virt. eigenvalues -- 0.08854 0.09600 0.10347 0.10810 0.12671 Alpha virt. eigenvalues -- 0.13123 0.13329 0.14051 0.14389 0.14642 Alpha virt. eigenvalues -- 0.15600 0.16163 0.16638 0.17095 0.17422 Alpha virt. eigenvalues -- 0.18203 0.18989 0.19858 0.20389 0.20613 Alpha virt. eigenvalues -- 0.21021 0.21521 0.22330 0.22772 0.23016 Alpha virt. eigenvalues -- 0.23343 0.24176 0.24759 0.25648 0.26090 Alpha virt. eigenvalues -- 0.26803 0.27324 0.27942 0.28716 0.29618 Alpha virt. eigenvalues -- 0.31393 0.31997 0.32455 0.33538 0.34836 Alpha virt. eigenvalues -- 0.37497 0.40515 0.42634 0.45677 0.46202 Alpha virt. eigenvalues -- 0.46644 0.48184 0.49982 0.50880 0.51671 Alpha virt. eigenvalues -- 0.52023 0.52712 0.53006 0.53526 0.54154 Alpha virt. eigenvalues -- 0.54503 0.56377 0.56887 0.57466 0.58018 Alpha virt. eigenvalues -- 0.58995 0.59726 0.60972 0.62172 0.62788 Alpha virt. eigenvalues -- 0.63844 0.64563 0.65582 0.65787 0.67104 Alpha virt. eigenvalues -- 0.68371 0.68838 0.70026 0.70523 0.70731 Alpha virt. eigenvalues -- 0.71667 0.73245 0.74466 0.77272 0.77620 Alpha virt. eigenvalues -- 0.78551 0.78734 0.79787 0.80388 0.81528 Alpha virt. eigenvalues -- 0.83436 0.83512 0.83874 0.84892 0.85859 Alpha virt. eigenvalues -- 0.86997 0.88366 0.89051 0.91749 0.94311 Alpha virt. eigenvalues -- 0.95666 1.00600 1.03035 1.04885 1.05944 Alpha virt. eigenvalues -- 1.06739 1.10725 1.12628 1.14375 1.15099 Alpha virt. eigenvalues -- 1.17087 1.19096 1.23237 1.23877 1.24537 Alpha virt. eigenvalues -- 1.25976 1.27664 1.29840 1.31548 1.32956 Alpha virt. eigenvalues -- 1.33196 1.35136 1.35181 1.35839 1.38434 Alpha virt. eigenvalues -- 1.43457 1.44974 1.47672 1.48855 1.50483 Alpha virt. eigenvalues -- 1.51524 1.52727 1.57300 1.58930 1.59916 Alpha virt. eigenvalues -- 1.61701 1.66679 1.67159 1.68409 1.71528 Alpha virt. eigenvalues -- 1.78196 1.78745 1.79004 1.81006 1.83665 Alpha virt. eigenvalues -- 1.90355 1.92320 1.94265 1.99746 2.03506 Alpha virt. eigenvalues -- 2.09256 2.16330 2.17568 2.18658 2.21207 Alpha virt. eigenvalues -- 2.22486 2.26724 2.28694 2.30922 2.33808 Alpha virt. eigenvalues -- 2.34573 2.38387 2.48510 2.57261 2.59280 Alpha virt. eigenvalues -- 2.60820 2.64105 2.65557 2.66855 2.68455 Alpha virt. eigenvalues -- 2.70712 2.72763 2.73921 2.75579 2.76416 Alpha virt. eigenvalues -- 2.78780 2.80408 2.82850 2.83756 2.84397 Alpha virt. eigenvalues -- 2.84601 2.89150 2.92588 2.93842 2.97257 Alpha virt. eigenvalues -- 2.97564 3.06743 3.07673 3.09722 3.10831 Alpha virt. eigenvalues -- 3.13367 3.14009 3.17047 3.18367 3.20538 Alpha virt. eigenvalues -- 3.23395 3.24749 3.28723 3.29305 3.30197 Alpha virt. eigenvalues -- 3.31536 3.31848 3.33513 3.34580 3.36151 Alpha virt. eigenvalues -- 3.38631 3.40660 3.44402 3.46895 3.47994 Alpha virt. eigenvalues -- 3.48429 3.51138 3.52978 3.54371 3.55941 Alpha virt. eigenvalues -- 3.57922 3.58329 3.60072 3.61111 3.61491 Alpha virt. eigenvalues -- 3.63518 3.65612 3.69476 3.70248 3.71311 Alpha virt. eigenvalues -- 3.75252 3.75435 3.76172 3.77179 3.77929 Alpha virt. eigenvalues -- 3.83607 3.85396 3.87408 3.88408 3.93612 Alpha virt. eigenvalues -- 3.94147 3.96142 3.97632 4.04345 4.10276 Alpha virt. eigenvalues -- 4.13593 4.14131 4.18416 4.26019 4.44707 Alpha virt. eigenvalues -- 4.54283 4.57918 4.65995 4.78261 4.82386 Alpha virt. eigenvalues -- 5.05848 5.29820 23.67160 23.82885 23.96795 Alpha virt. eigenvalues -- 24.00345 24.04106 24.07624 24.13557 24.15253 Alpha virt. eigenvalues -- 24.25506 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.284520 0.254004 0.006430 -0.148714 -0.048706 0.006106 2 C 0.254004 6.107155 -0.085824 -0.195125 -0.086646 -0.161973 3 C 0.006430 -0.085824 6.274010 -0.674536 0.470990 -0.242069 4 C -0.148714 -0.195125 -0.674536 6.204358 -0.791636 0.558699 5 C -0.048706 -0.086646 0.470990 -0.791636 7.156276 -0.474167 6 C 0.006106 -0.161973 -0.242069 0.558699 -0.474167 5.802250 7 C -0.004491 0.022126 0.026648 -0.438590 0.388904 0.213616 8 C -0.024907 0.053274 -0.036514 0.352372 -0.964476 0.436046 9 C 0.068326 0.112374 -0.016397 0.227046 -0.099730 -0.194632 10 H -0.003666 -0.002423 -0.009696 -0.039306 0.047233 -0.011071 11 H 0.000670 -0.001735 -0.001024 0.033779 -0.006370 0.026173 12 H 0.000026 -0.000232 0.000246 -0.003377 0.026834 -0.074053 13 H 0.000003 0.000507 0.003456 0.012581 -0.027595 0.397912 14 H 0.000184 0.011950 0.018096 -0.123260 0.473798 -0.071141 15 H 0.010647 -0.050455 0.430738 -0.112484 0.030822 0.016055 16 H -0.065659 0.330053 0.018403 0.041367 0.002472 0.001289 17 H 0.401518 -0.107941 0.051409 0.021021 -0.004215 0.003486 18 H 0.433719 -0.046469 -0.037480 0.019752 0.003807 -0.000291 19 H 0.377572 -0.011560 -0.006289 -0.009475 -0.001044 -0.000487 7 8 9 10 11 12 1 C -0.004491 -0.024907 0.068326 -0.003666 0.000670 0.000026 2 C 0.022126 0.053274 0.112374 -0.002423 -0.001735 -0.000232 3 C 0.026648 -0.036514 -0.016397 -0.009696 -0.001024 0.000246 4 C -0.438590 0.352372 0.227046 -0.039306 0.033779 -0.003377 5 C 0.388904 -0.964476 -0.099730 0.047233 -0.006370 0.026834 6 C 0.213616 0.436046 -0.194632 -0.011071 0.026173 -0.074053 7 C 5.143224 0.093008 0.270587 0.025309 -0.071824 0.433211 8 C 0.093008 6.597579 -0.453297 -0.125694 0.414420 -0.071780 9 C 0.270587 -0.453297 6.189313 0.431292 -0.058635 0.024971 10 H 0.025309 -0.125694 0.431292 0.618154 -0.006764 -0.000458 11 H -0.071824 0.414420 -0.058635 -0.006764 0.595157 -0.005587 12 H 0.433211 -0.071780 0.024971 -0.000458 -0.005587 0.593223 13 H -0.062820 0.018041 -0.006636 0.000120 -0.000442 -0.005703 14 H 0.025240 -0.008132 -0.001081 -0.000524 0.000099 -0.000416 15 H 0.001181 -0.006042 -0.008036 -0.000076 0.000031 -0.000004 16 H -0.000289 0.000720 -0.008394 -0.000065 -0.000001 0.000000 17 H -0.002999 -0.008374 0.000684 0.005444 -0.000042 0.000000 18 H 0.000016 -0.003525 -0.015071 0.000601 -0.000003 -0.000000 19 H 0.000160 0.004230 0.007586 0.000245 -0.000001 -0.000000 13 14 15 16 17 18 1 C 0.000003 0.000184 0.010647 -0.065659 0.401518 0.433719 2 C 0.000507 0.011950 -0.050455 0.330053 -0.107941 -0.046469 3 C 0.003456 0.018096 0.430738 0.018403 0.051409 -0.037480 4 C 0.012581 -0.123260 -0.112484 0.041367 0.021021 0.019752 5 C -0.027595 0.473798 0.030822 0.002472 -0.004215 0.003807 6 C 0.397912 -0.071141 0.016055 0.001289 0.003486 -0.000291 7 C -0.062820 0.025240 0.001181 -0.000289 -0.002999 0.000016 8 C 0.018041 -0.008132 -0.006042 0.000720 -0.008374 -0.003525 9 C -0.006636 -0.001081 -0.008036 -0.008394 0.000684 -0.015071 10 H 0.000120 -0.000524 -0.000076 -0.000065 0.005444 0.000601 11 H -0.000442 0.000099 0.000031 -0.000001 -0.000042 -0.000003 12 H -0.005703 -0.000416 -0.000004 0.000000 0.000000 -0.000000 13 H 0.594309 -0.006660 -0.000072 -0.000001 -0.000000 0.000000 14 H -0.006660 0.591007 0.007980 -0.000107 -0.000010 0.000001 15 H -0.000072 0.007980 0.624167 -0.017199 -0.000129 -0.000292 16 H -0.000001 -0.000107 -0.017199 0.614849 0.006742 -0.000358 17 H -0.000000 -0.000010 -0.000129 0.006742 0.573825 -0.029741 18 H 0.000000 0.000001 -0.000292 -0.000358 -0.029741 0.567787 19 H 0.000000 -0.000000 -0.000285 -0.006706 -0.026820 -0.033313 19 1 C 0.377572 2 C -0.011560 3 C -0.006289 4 C -0.009475 5 C -0.001044 6 C -0.000487 7 C 0.000160 8 C 0.004230 9 C 0.007586 10 H 0.000245 11 H -0.000001 12 H -0.000000 13 H 0.000000 14 H -0.000000 15 H -0.000285 16 H -0.006706 17 H -0.026820 18 H -0.033313 19 H 0.580607 Mulliken charges: 1 1 C -0.547583 2 C -0.141059 3 C -0.190596 4 C 1.065528 5 C -0.096549 6 C -0.231747 7 C -0.062217 8 C -0.266947 9 C -0.470268 10 H 0.071345 11 H 0.082100 12 H 0.083099 13 H 0.083003 14 H 0.082978 15 H 0.073452 16 H 0.082884 17 H 0.116142 18 H 0.140858 19 H 0.125579 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.165004 2 C -0.058175 3 C -0.117144 4 C 1.065528 5 C -0.013572 6 C -0.148745 7 C 0.020882 8 C -0.184847 9 C -0.398923 Electronic spatial extent (au): = 1412.2297 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3182 Y= 0.2334 Z= 0.0431 Tot= 0.3970 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.4203 YY= -50.2894 ZZ= -59.7753 XY= 0.5413 XZ= 0.1443 YZ= 0.0525 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4081 YY= 2.5389 ZZ= -6.9470 XY= 0.5413 XZ= 0.1443 YZ= 0.0525 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8744 YYY= -1.2532 ZZZ= 0.3438 XYY= -3.7963 XXY= 0.5385 XXZ= -0.3845 XZZ= 4.3750 YZZ= 1.4527 YYZ= 0.2807 XYZ= -0.0834 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1383.4357 YYYY= -407.0287 ZZZZ= -80.5589 XXXY= -4.3753 XXXZ= -1.9491 YYYX= -6.7393 YYYZ= 0.0394 ZZZX= 0.9666 ZZZY= 0.5064 XXYY= -307.1926 XXZZ= -278.4813 YYZZ= -94.2475 XXYZ= 0.6643 YYXZ= 0.8522 ZZXY= 5.3165 N-N= 3.919684126617D+02 E-N=-1.592808520292D+03 KE= 3.473420676762D+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 0.000098091 -0.000423717 -0.014906266 2 6 0.000333064 0.000140056 -0.000102715 3 6 0.000314941 -0.000149368 0.000513691 4 6 -0.000204119 0.000041112 0.000106371 5 6 -0.000014254 0.000209810 -0.000034247 6 6 -0.000060799 0.000745370 0.000001464 7 6 -0.000154509 -0.000506360 -0.000268544 8 6 0.000187557 -0.000044394 0.000103950 9 6 -0.000483969 -0.000832307 -0.000602160 10 1 -0.000196452 0.000047165 0.000504806 11 1 -0.000020768 0.000040055 0.000137594 12 1 -0.000008209 0.000085450 -0.000018966 13 1 -0.000026539 0.000061781 -0.000069824 14 1 0.000020453 -0.000119137 -0.000069062 15 1 0.000064028 -0.000199195 -0.000397426 16 1 0.000389747 -0.000040979 -0.000224966 17 1 -0.018930519 -0.004355419 0.007615983 18 1 0.005767275 0.018169017 0.004189193 19 1 0.012924982 -0.012868941 0.003521126 ------------------------------------------------------------------- Cartesian Forces: Max 0.018930519 RMS 0.004933497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020829369 RMS 0.003722019 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 --- 0.00781 0.01133 0.01628 0.01744 0.02017 Eigenvalues --- 0.02047 0.02118 0.02137 0.02189 0.02207 Eigenvalues --- 0.02217 0.02221 0.02233 0.02867 0.06879 Eigenvalues --- 0.07599 0.15997 0.15999 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 --- 0.23459 0.24997 0.30585 0.31048 0.31513 Eigenvalues --- 0.32499 0.35020 0.35066 0.35449 0.35473 Eigenvalues --- 0.35505 0.35532 0.35589 0.36029 0.41722 Eigenvalues --- 0.42164 0.45523 0.46213 0.47243 0.47606 Eigenvalues --- 0.56948 RFO step: Lambda=-4.25310815D-03 EMin= 7.81262180D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05796445 RMS(Int)= 0.00115381 Iteration 2 RMS(Cart)= 0.00168331 RMS(Int)= 0.00003121 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00003118 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83240 -0.00042 0.00000 -0.00128 -0.00128 2.83112 R2 2.11743 -0.02083 0.00000 -0.06522 -0.06522 2.05222 R3 2.13512 -0.01937 0.00000 -0.06246 -0.06246 2.07266 R4 2.12622 -0.01840 0.00000 -0.05846 -0.05846 2.06776 R5 2.53441 -0.00049 0.00000 -0.00086 -0.00086 2.53355 R6 2.05643 -0.00045 0.00000 -0.00126 -0.00126 2.05517 R7 2.78214 -0.00094 0.00000 -0.00263 -0.00263 2.77952 R8 2.05567 -0.00040 0.00000 -0.00112 -0.00112 2.05455 R9 2.65656 -0.00027 0.00000 -0.00060 -0.00060 2.65596 R10 2.65460 -0.00035 0.00000 -0.00080 -0.00080 2.65380 R11 2.62278 -0.00004 0.00000 -0.00007 -0.00007 2.62271 R12 2.04951 -0.00008 0.00000 -0.00021 -0.00021 2.04930 R13 2.62744 0.00017 0.00000 0.00038 0.00038 2.62781 R14 2.04820 -0.00007 0.00000 -0.00020 -0.00020 2.04800 R15 2.63001 -0.00023 0.00000 -0.00048 -0.00048 2.62953 R16 2.04730 -0.00001 0.00000 -0.00002 -0.00002 2.04727 R17 2.62458 -0.00005 0.00000 -0.00012 -0.00011 2.62446 R18 2.04863 -0.00013 0.00000 -0.00036 -0.00036 2.04826 R19 2.04037 -0.00036 0.00000 -0.00100 -0.00100 2.03937 A1 1.99813 0.00026 0.00000 0.00087 0.00086 1.99898 A2 1.91015 0.00289 0.00000 0.01837 0.01826 1.92841 A3 1.89934 0.00302 0.00000 0.01832 0.01821 1.91755 A4 1.89278 -0.00183 0.00000 -0.01105 -0.01108 1.88170 A5 1.89074 -0.00214 0.00000 -0.01446 -0.01447 1.87628 A6 1.86839 -0.00248 0.00000 -0.01357 -0.01376 1.85463 A7 2.30822 -0.00173 0.00000 -0.00769 -0.00771 2.30051 A8 1.97322 0.00082 0.00000 0.00358 0.00357 1.97679 A9 2.00170 0.00092 0.00000 0.00420 0.00418 2.00589 A10 2.33885 -0.00234 0.00000 -0.01045 -0.01045 2.32840 A11 1.99456 0.00111 0.00000 0.00484 0.00484 1.99941 A12 1.94977 0.00123 0.00000 0.00561 0.00561 1.95538 A13 2.03588 0.00121 0.00000 0.00479 0.00479 2.04066 A14 2.20538 -0.00162 0.00000 -0.00633 -0.00633 2.19905 A15 2.04184 0.00040 0.00000 0.00158 0.00157 2.04342 A16 2.12811 -0.00032 0.00000 -0.00135 -0.00137 2.12674 A17 2.07294 0.00014 0.00000 0.00056 0.00055 2.07349 A18 2.08213 0.00018 0.00000 0.00080 0.00080 2.08293 A19 2.09518 0.00001 0.00000 0.00020 0.00019 2.09537 A20 2.08975 0.00000 0.00000 -0.00004 -0.00004 2.08971 A21 2.09825 -0.00002 0.00000 -0.00015 -0.00015 2.09810 A22 2.07876 0.00010 0.00000 0.00057 0.00056 2.07932 A23 2.10300 -0.00003 0.00000 -0.00017 -0.00017 2.10283 A24 2.10137 -0.00007 0.00000 -0.00035 -0.00035 2.10102 A25 2.10760 -0.00013 0.00000 -0.00057 -0.00058 2.10702 A26 2.09335 0.00001 0.00000 -0.00003 -0.00003 2.09331 A27 2.08221 0.00012 0.00000 0.00063 0.00063 2.08283 A28 2.11477 -0.00006 0.00000 -0.00034 -0.00034 2.11442 A29 2.10559 -0.00038 0.00000 -0.00234 -0.00234 2.10325 A30 2.06266 0.00045 0.00000 0.00268 0.00268 2.06534 D1 -0.25238 -0.00025 0.00000 -0.01664 -0.01664 -0.26902 D2 2.89982 -0.00047 0.00000 -0.02766 -0.02766 2.87216 D3 1.87644 -0.00025 0.00000 -0.01652 -0.01659 1.85985 D4 -1.25455 -0.00048 0.00000 -0.02754 -0.02761 -1.28216 D5 -2.37045 0.00010 0.00000 -0.01214 -0.01207 -2.38252 D6 0.78175 -0.00013 0.00000 -0.02317 -0.02309 0.75866 D7 -0.00295 -0.00079 0.00000 -0.02601 -0.02601 -0.02896 D8 3.13864 -0.00083 0.00000 -0.02740 -0.02740 3.11124 D9 3.12790 -0.00056 0.00000 -0.01485 -0.01485 3.11305 D10 -0.01369 -0.00060 0.00000 -0.01624 -0.01624 -0.02994 D11 3.09623 -0.00098 0.00000 -0.06183 -0.06183 3.03440 D12 -0.06019 -0.00092 0.00000 -0.05914 -0.05914 -0.11932 D13 -0.04537 -0.00095 0.00000 -0.06046 -0.06046 -0.10583 D14 3.08141 -0.00088 0.00000 -0.05777 -0.05777 3.02364 D15 3.13228 0.00023 0.00000 0.00955 0.00956 -3.14135 D16 -0.00849 0.00006 0.00000 0.00312 0.00313 -0.00536 D17 0.00408 0.00019 0.00000 0.00719 0.00719 0.01127 D18 -3.13669 0.00003 0.00000 0.00076 0.00076 -3.13593 D19 -3.13922 -0.00006 0.00000 -0.00247 -0.00246 3.14150 D20 -0.01754 -0.00007 0.00000 -0.00275 -0.00275 -0.02029 D21 -0.01250 0.00001 0.00000 0.00026 0.00026 -0.01224 D22 3.10919 0.00000 0.00000 -0.00003 -0.00003 3.10916 D23 0.00832 -0.00030 0.00000 -0.01131 -0.01130 -0.00299 D24 -3.13676 -0.00015 0.00000 -0.00577 -0.00577 3.14066 D25 -3.13410 -0.00013 0.00000 -0.00484 -0.00484 -3.13894 D26 0.00400 0.00001 0.00000 0.00069 0.00070 0.00470 D27 -0.01235 0.00020 0.00000 0.00767 0.00767 -0.00467 D28 3.14032 0.00007 0.00000 0.00275 0.00275 -3.14011 D29 3.13275 0.00005 0.00000 0.00210 0.00211 3.13486 D30 0.00224 -0.00007 0.00000 -0.00282 -0.00282 -0.00058 D31 0.00403 -0.00001 0.00000 -0.00037 -0.00037 0.00366 D32 -3.12895 -0.00010 0.00000 -0.00369 -0.00368 -3.13263 D33 3.13456 0.00012 0.00000 0.00454 0.00455 3.13910 D34 0.00158 0.00003 0.00000 0.00123 0.00124 0.00282 D35 0.00868 -0.00010 0.00000 -0.00361 -0.00361 0.00506 D36 -3.11348 -0.00008 0.00000 -0.00328 -0.00328 -3.11676 D37 -3.14148 -0.00001 0.00000 -0.00033 -0.00033 3.14138 D38 0.01955 0.00000 0.00000 0.00001 0.00001 0.01956 Item Value Threshold Converged? Maximum Force 0.020829 0.000450 NO RMS Force 0.003722 0.000300 NO Maximum Displacement 0.190412 0.001800 NO RMS Displacement 0.057874 0.001200 NO Predicted change in Energy=-2.195937D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025241 0.050151 0.005978 2 6 0 0.000989 -0.021145 1.502247 3 6 0 0.985419 -0.041047 2.412173 4 6 0 2.452964 -0.032941 2.313881 5 6 0 3.170790 0.072640 3.517599 6 6 0 4.558309 0.090269 3.543838 7 6 0 5.278550 -0.001413 2.357855 8 6 0 4.589935 -0.115948 1.154142 9 6 0 3.201466 -0.134665 1.130012 10 1 0 2.707210 -0.248377 0.177423 11 1 0 5.138397 -0.196658 0.222744 12 1 0 6.361784 0.010297 2.370401 13 1 0 5.076931 0.173778 4.491773 14 1 0 2.620663 0.147343 4.449156 15 1 0 0.645904 -0.067766 3.444678 16 1 0 -1.004711 -0.063799 1.913961 17 1 0 0.978407 0.355397 -0.415526 18 1 0 -0.238201 -0.921636 -0.429007 19 1 0 -0.731613 0.758221 -0.344889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498163 0.000000 3 C 2.592302 1.340695 0.000000 4 C 3.350696 2.582842 1.470856 0.000000 5 C 4.714495 3.757403 2.451681 1.405474 0.000000 6 C 5.750371 4.994964 3.750127 2.441403 1.387879 7 C 5.755974 5.346504 4.293658 2.826104 2.406895 8 C 4.709809 4.603106 3.818480 2.432803 2.763235 9 C 3.374317 3.224050 2.561945 1.404331 2.396765 10 H 2.703973 3.021660 2.828720 2.162292 3.387438 11 H 5.123697 5.297254 4.697344 3.407522 3.847086 12 H 6.763421 6.419844 5.376773 3.909468 3.391518 13 H 6.757012 5.894103 4.594710 3.416306 2.143040 14 H 5.146600 3.946562 2.618934 2.149424 1.084444 15 H 3.496253 2.047224 1.087222 2.131990 2.529838 16 H 2.171217 1.087547 2.051670 3.480863 4.474939 17 H 1.085986 2.185174 2.855363 3.126465 4.511758 18 H 1.096806 2.144257 3.216362 3.944057 5.309002 19 H 1.094212 2.134486 3.344909 4.223331 5.533316 6 7 8 9 10 6 C 0.000000 7 C 1.390579 0.000000 8 C 2.398786 1.391486 0.000000 9 C 2.778160 2.416533 1.388805 0.000000 10 H 3.856683 3.380394 2.125128 1.079188 0.000000 11 H 3.383562 2.148595 1.083894 2.139786 2.432160 12 H 2.153108 1.083370 2.152830 3.398116 4.269892 13 H 1.083754 2.150569 3.385393 3.861857 4.940386 14 H 2.139469 3.385267 3.847658 3.381357 4.290896 15 H 3.916851 4.758886 4.561169 3.448630 3.867371 16 H 5.798916 6.299230 5.646247 4.279196 4.102193 17 H 5.344394 5.129345 3.965999 2.751515 1.924809 18 H 6.309830 6.248836 5.144549 3.857612 3.081636 19 H 6.599366 6.633546 5.597333 4.294379 3.620988 11 12 13 14 15 11 H 0.000000 12 H 2.480310 0.000000 13 H 4.285511 2.485516 0.000000 14 H 4.931519 4.282054 2.456780 0.000000 15 H 5.529916 5.816481 4.559469 2.225966 0.000000 16 H 6.373040 7.380994 6.609685 4.428897 2.251142 17 H 4.244722 6.071345 6.396285 5.138620 3.897537 18 H 5.464264 7.229453 7.325615 5.754328 4.064009 19 H 5.974197 7.632069 7.581165 5.881649 4.115899 16 17 18 19 16 H 0.000000 17 H 3.087878 0.000000 18 H 2.610157 1.763839 0.000000 19 H 2.419235 1.758246 1.752841 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 3.105134 0.860783 -0.105427 2 6 0 2.589553 -0.539591 0.027320 3 6 0 1.343705 -1.033017 0.070428 4 6 0 0.009778 -0.414172 0.037474 5 6 0 -1.093199 -1.282725 -0.028987 6 6 0 -2.397275 -0.809143 -0.065227 7 6 0 -2.642472 0.559253 -0.032346 8 6 0 -1.566739 1.438689 0.042645 9 6 0 -0.262534 0.962845 0.080073 10 1 0 0.541506 1.678034 0.161750 11 1 0 -1.743269 2.507546 0.077413 12 1 0 -3.657704 0.936466 -0.058913 13 1 0 -3.222331 -1.509926 -0.117267 14 1 0 -0.915165 -2.352069 -0.057723 15 1 0 1.289060 -2.116359 0.144156 16 1 0 3.379850 -1.283065 0.101047 17 1 0 2.366990 1.583138 -0.441153 18 1 0 3.508852 1.213581 0.851405 19 1 0 3.936505 0.885129 -0.816433 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0279634 1.0269653 0.8238584 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.8120317758 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= 303 RedAO= T EigKep= 1.48D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273136/Gau-57135.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001143 -0.000007 0.000021 Ang= 0.13 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -349.063416683 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0046 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 -0.000447128 -0.000561988 -0.000755290 2 6 -0.000549364 0.000598150 0.000106166 3 6 0.000006238 -0.000927161 0.000175662 4 6 0.000162714 0.001163793 0.000119411 5 6 0.000010934 0.000599663 -0.000132397 6 6 -0.000044030 -0.000038953 0.000021303 7 6 -0.000061509 0.000042373 -0.000114555 8 6 0.000126725 0.000034924 0.000050690 9 6 -0.000232315 -0.000830537 -0.000370908 10 1 -0.000234312 -0.000345239 0.000061424 11 1 0.000038155 -0.000087265 0.000023097 12 1 0.000006470 0.000009731 0.000017642 13 1 0.000026911 0.000030893 -0.000011533 14 1 -0.000032068 -0.000111363 0.000016774 15 1 -0.000012975 -0.000658491 -0.000040974 16 1 0.000143297 0.000429456 0.000189443 17 1 0.000765225 0.000704083 0.000410838 18 1 0.000400906 0.000163246 -0.000073224 19 1 -0.000073873 -0.000215313 0.000306430 ------------------------------------------------------------------- Cartesian Forces: Max 0.001163793 RMS 0.000370208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001846614 RMS 0.000498852 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= -2.38D-03 DEPred=-2.20D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 5.0454D-01 5.4154D-01 Trust test= 1.08D+00 RLast= 1.81D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.01025 0.01625 0.01746 0.02016 Eigenvalues --- 0.02045 0.02118 0.02139 0.02189 0.02206 Eigenvalues --- 0.02218 0.02221 0.02233 0.02835 0.06792 Eigenvalues --- 0.07405 0.15845 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16219 0.21220 0.22000 0.22000 0.22002 Eigenvalues --- 0.23447 0.24859 0.30713 0.31125 0.32494 Eigenvalues --- 0.34959 0.35025 0.35072 0.35450 0.35479 Eigenvalues --- 0.35506 0.35532 0.35589 0.36043 0.41718 Eigenvalues --- 0.42171 0.45522 0.46214 0.47243 0.47607 Eigenvalues --- 0.56945 RFO step: Lambda=-5.92200540D-04 EMin= 7.65744788D-03 Quartic linear search produced a step of 0.08971. Iteration 1 RMS(Cart)= 0.08155831 RMS(Int)= 0.00208482 Iteration 2 RMS(Cart)= 0.00324951 RMS(Int)= 0.00001220 Iteration 3 RMS(Cart)= 0.00000426 RMS(Int)= 0.00001185 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83112 0.00012 -0.00012 0.00038 0.00027 2.83138 R2 2.05222 0.00071 -0.00585 0.00070 -0.00515 2.04707 R3 2.07266 -0.00021 -0.00560 -0.00240 -0.00801 2.06465 R4 2.06776 -0.00019 -0.00524 -0.00221 -0.00745 2.06031 R5 2.53355 -0.00028 -0.00008 -0.00057 -0.00064 2.53290 R6 2.05517 -0.00008 -0.00011 -0.00027 -0.00039 2.05478 R7 2.77952 -0.00021 -0.00024 -0.00070 -0.00094 2.77858 R8 2.05455 -0.00002 -0.00010 -0.00009 -0.00019 2.05436 R9 2.65596 -0.00017 -0.00005 -0.00043 -0.00048 2.65548 R10 2.65380 0.00006 -0.00007 0.00013 0.00006 2.65386 R11 2.62271 0.00001 -0.00001 0.00000 -0.00001 2.62271 R12 2.04930 0.00002 -0.00002 0.00006 0.00005 2.04935 R13 2.62781 0.00012 0.00003 0.00028 0.00031 2.62812 R14 2.04800 0.00001 -0.00002 0.00001 -0.00001 2.04799 R15 2.62953 -0.00001 -0.00004 -0.00004 -0.00008 2.62945 R16 2.04727 0.00001 -0.00000 0.00002 0.00002 2.04729 R17 2.62446 0.00009 -0.00001 0.00020 0.00020 2.62466 R18 2.04826 0.00001 -0.00003 0.00001 -0.00002 2.04824 R19 2.03937 0.00009 -0.00009 0.00024 0.00015 2.03952 A1 1.99898 -0.00109 0.00008 -0.00814 -0.00807 1.99091 A2 1.92841 0.00059 0.00164 0.00548 0.00711 1.93552 A3 1.91755 -0.00026 0.00163 -0.00168 -0.00007 1.91748 A4 1.88170 0.00031 -0.00099 0.00233 0.00135 1.88305 A5 1.87628 0.00042 -0.00130 0.00055 -0.00077 1.87551 A6 1.85463 0.00011 -0.00123 0.00211 0.00085 1.85548 A7 2.30051 -0.00185 -0.00069 -0.00928 -0.01001 2.29051 A8 1.97679 0.00114 0.00032 0.00612 0.00640 1.98319 A9 2.00589 0.00070 0.00038 0.00315 0.00349 2.00937 A10 2.32840 -0.00180 -0.00094 -0.00910 -0.01004 2.31835 A11 1.99941 0.00088 0.00043 0.00438 0.00482 2.00423 A12 1.95538 0.00092 0.00050 0.00472 0.00522 1.96060 A13 2.04066 0.00079 0.00043 0.00350 0.00391 2.04457 A14 2.19905 -0.00108 -0.00057 -0.00488 -0.00547 2.19358 A15 2.04342 0.00029 0.00014 0.00127 0.00140 2.04481 A16 2.12674 -0.00019 -0.00012 -0.00096 -0.00108 2.12566 A17 2.07349 0.00007 0.00005 0.00030 0.00035 2.07385 A18 2.08293 0.00012 0.00007 0.00065 0.00072 2.08366 A19 2.09537 0.00002 0.00002 0.00009 0.00010 2.09547 A20 2.08971 0.00002 -0.00000 0.00015 0.00015 2.08986 A21 2.09810 -0.00004 -0.00001 -0.00024 -0.00026 2.09785 A22 2.07932 0.00010 0.00005 0.00052 0.00056 2.07988 A23 2.10283 -0.00007 -0.00001 -0.00039 -0.00041 2.10242 A24 2.10102 -0.00003 -0.00003 -0.00015 -0.00018 2.10084 A25 2.10702 -0.00009 -0.00005 -0.00039 -0.00044 2.10658 A26 2.09331 0.00000 -0.00000 -0.00009 -0.00010 2.09322 A27 2.08283 0.00009 0.00006 0.00047 0.00053 2.08336 A28 2.11442 -0.00013 -0.00003 -0.00062 -0.00065 2.11377 A29 2.10325 -0.00017 -0.00021 -0.00137 -0.00159 2.10165 A30 2.06534 0.00030 0.00024 0.00185 0.00208 2.06743 D1 -0.26902 -0.00035 -0.00149 -0.03266 -0.03414 -0.30316 D2 2.87216 -0.00061 -0.00248 -0.04912 -0.05159 2.82057 D3 1.85985 -0.00027 -0.00149 -0.03127 -0.03277 1.82708 D4 -1.28216 -0.00054 -0.00248 -0.04772 -0.05022 -1.33238 D5 -2.38252 0.00006 -0.00108 -0.02643 -0.02751 -2.41003 D6 0.75866 -0.00021 -0.00207 -0.04289 -0.04496 0.71370 D7 -0.02896 -0.00050 -0.00233 -0.02091 -0.02324 -0.05220 D8 3.11124 -0.00057 -0.00246 -0.02466 -0.02711 3.08413 D9 3.11305 -0.00023 -0.00133 -0.00424 -0.00558 3.10747 D10 -0.02994 -0.00030 -0.00146 -0.00798 -0.00945 -0.03938 D11 3.03440 -0.00105 -0.00555 -0.09128 -0.09683 2.93757 D12 -0.11932 -0.00124 -0.00531 -0.10277 -0.10807 -0.22739 D13 -0.10583 -0.00098 -0.00542 -0.08760 -0.09303 -0.19886 D14 3.02364 -0.00117 -0.00518 -0.09909 -0.10427 2.91936 D15 -3.14135 -0.00003 0.00086 -0.00244 -0.00161 3.14022 D16 -0.00536 -0.00004 0.00028 -0.00309 -0.00283 -0.00820 D17 0.01127 0.00015 0.00064 0.00804 0.00870 0.01996 D18 -3.13593 0.00014 0.00007 0.00740 0.00748 -3.12846 D19 3.14150 0.00008 -0.00022 0.00512 0.00488 -3.13681 D20 -0.02029 -0.00009 -0.00025 -0.00289 -0.00315 -0.02344 D21 -0.01224 -0.00011 0.00002 -0.00637 -0.00635 -0.01859 D22 3.10916 -0.00027 -0.00000 -0.01438 -0.01438 3.09478 D23 -0.00299 -0.00007 -0.00101 -0.00355 -0.00457 -0.00756 D24 3.14066 -0.00006 -0.00052 -0.00291 -0.00342 3.13723 D25 -3.13894 -0.00006 -0.00043 -0.00290 -0.00334 3.14090 D26 0.00470 -0.00005 0.00006 -0.00225 -0.00219 0.00251 D27 -0.00467 -0.00005 0.00069 -0.00285 -0.00215 -0.00683 D28 -3.14011 0.00003 0.00025 0.00157 0.00182 -3.13829 D29 3.13486 -0.00006 0.00019 -0.00349 -0.00331 3.13155 D30 -0.00058 0.00002 -0.00025 0.00092 0.00067 0.00009 D31 0.00366 0.00009 -0.00003 0.00447 0.00444 0.00810 D32 -3.13263 0.00014 -0.00033 0.00740 0.00706 -3.12557 D33 3.13910 0.00001 0.00041 0.00006 0.00047 3.13957 D34 0.00282 0.00006 0.00011 0.00298 0.00309 0.00591 D35 0.00506 -0.00001 -0.00032 0.00025 -0.00008 0.00498 D36 -3.11676 0.00016 -0.00029 0.00813 0.00784 -3.10893 D37 3.14138 -0.00006 -0.00003 -0.00265 -0.00269 3.13869 D38 0.01956 0.00010 0.00000 0.00523 0.00523 0.02479 Item Value Threshold Converged? Maximum Force 0.001847 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.306536 0.001800 NO RMS Displacement 0.081657 0.001200 NO Predicted change in Energy=-3.624757D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048564 0.125331 0.016754 2 6 0 0.000755 -0.050965 1.503882 3 6 0 0.978500 -0.104261 2.419154 4 6 0 2.444983 -0.068852 2.318515 5 6 0 3.165526 0.105396 3.512289 6 6 0 4.552538 0.151387 3.529080 7 6 0 5.268516 0.014582 2.344671 8 6 0 4.577005 -0.176039 1.152366 9 6 0 3.188889 -0.220385 1.137045 10 1 0 2.690495 -0.400592 0.196859 11 1 0 5.123032 -0.299019 0.224180 12 1 0 6.351410 0.046430 2.350726 13 1 0 5.074476 0.291223 4.468516 14 1 0 2.618262 0.212641 4.442381 15 1 0 0.636874 -0.186005 3.447961 16 1 0 -1.008165 -0.134656 1.900607 17 1 0 0.988691 0.517608 -0.351666 18 1 0 -0.143546 -0.821065 -0.494258 19 1 0 -0.738371 0.809941 -0.300623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498304 0.000000 3 C 2.586314 1.340354 0.000000 4 C 3.328458 2.576470 1.470359 0.000000 5 C 4.683440 3.751522 2.453972 1.405219 0.000000 6 C 5.711645 4.986091 3.751138 2.440443 1.387876 7 C 5.716586 5.334841 4.292308 2.824886 2.407103 8 C 4.678377 4.591434 3.815644 2.432469 2.764184 9 C 3.352046 3.213638 2.557950 1.404361 2.397595 10 H 2.699784 3.010855 2.820875 2.161423 3.387293 11 H 5.096403 5.285536 4.693931 3.407515 3.847991 12 H 6.721571 6.407609 5.375458 3.908260 3.391543 13 H 6.716063 5.886323 4.597098 3.415610 2.143127 14 H 5.118314 3.944059 2.623488 2.149435 1.084468 15 H 3.495171 2.049958 1.087122 2.135096 2.546199 16 H 2.175585 1.087343 2.053449 3.478967 4.480495 17 H 1.083261 2.177694 2.839766 3.097513 4.454063 18 H 1.092568 2.146262 3.203242 3.895895 5.278323 19 H 1.090269 2.131597 3.343740 4.214962 5.502280 6 7 8 9 10 6 C 0.000000 7 C 1.390743 0.000000 8 C 2.399286 1.391443 0.000000 9 C 2.778414 2.416282 1.388908 0.000000 10 H 3.856888 3.381073 2.126579 1.079269 0.000000 11 H 3.383887 2.148486 1.083881 2.140190 2.434810 12 H 2.153016 1.083380 2.152690 3.397904 4.270980 13 H 1.083750 2.150559 3.385656 3.862109 4.940550 14 H 2.139929 3.385773 3.848628 3.382066 4.290190 15 H 3.931009 4.765458 4.560097 3.443007 3.851373 16 H 5.801307 6.294139 5.635219 4.266806 4.080878 17 H 5.281602 5.083323 3.952121 2.757130 2.010002 18 H 6.259881 6.168325 5.040935 3.758602 2.947241 19 H 6.564605 6.611570 5.597906 4.307184 3.670150 11 12 13 14 15 11 H 0.000000 12 H 2.480009 0.000000 13 H 4.285456 2.485060 0.000000 14 H 4.932432 4.282411 2.457610 0.000000 15 H 5.525500 5.823562 4.578383 2.252484 0.000000 16 H 6.358380 7.375550 6.616196 4.442094 2.259003 17 H 4.253382 6.023595 6.322899 5.072612 3.880208 18 H 5.340930 7.143594 7.286567 5.750350 4.068593 19 H 5.988427 7.607733 7.536773 5.841219 4.115227 16 17 18 19 16 H 0.000000 17 H 3.079873 0.000000 18 H 2.637063 1.759073 0.000000 19 H 2.410491 1.752372 1.746852 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 3.073536 0.864474 -0.197960 2 6 0 2.588081 -0.530510 0.053574 3 6 0 1.348279 -1.033134 0.136093 4 6 0 0.014099 -0.418610 0.070692 5 6 0 -1.085219 -1.284739 -0.055646 6 6 0 -2.387066 -0.808638 -0.124363 7 6 0 -2.633180 0.558613 -0.059421 8 6 0 -1.561476 1.434583 0.082847 9 6 0 -0.259125 0.956631 0.150013 10 1 0 0.542213 1.665665 0.291250 11 1 0 -1.740245 2.501525 0.149744 12 1 0 -3.647059 0.937119 -0.109372 13 1 0 -3.210051 -1.506445 -0.225725 14 1 0 -0.905942 -2.353066 -0.106713 15 1 0 1.300610 -2.110265 0.275201 16 1 0 3.389279 -1.255651 0.174258 17 1 0 2.325893 1.522349 -0.624203 18 1 0 3.437179 1.322875 0.724719 19 1 0 3.920546 0.843879 -0.884134 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9980181 1.0342474 0.8308789 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.2381001603 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= 303 RedAO= T EigKep= 1.64D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273136/Gau-57135.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.001879 -0.000021 -0.001232 Ang= 0.26 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -349.064066089 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0045 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 -0.000178802 -0.000560865 0.001500307 2 6 -0.000565784 0.001085915 0.000256720 3 6 -0.000120319 -0.001502372 0.000135760 4 6 0.000453494 0.001335690 0.000084472 5 6 0.000032974 0.000703361 -0.000141555 6 6 -0.000101364 0.000024710 0.000047152 7 6 -0.000068677 -0.000021224 -0.000165462 8 6 0.000237629 0.000057889 0.000059068 9 6 -0.000483238 -0.000717329 -0.000053345 10 1 -0.000683600 -0.000343008 -0.000298698 11 1 0.000032686 -0.000061122 0.000007812 12 1 0.000003652 0.000015079 0.000007928 13 1 0.000028204 -0.000004169 -0.000002242 14 1 -0.000029570 -0.000067248 0.000025887 15 1 0.000002807 -0.000817042 0.000005250 16 1 0.000096649 0.000508430 0.000213611 17 1 0.003274564 0.001407823 -0.000200260 18 1 -0.000020062 -0.002222365 -0.001198722 19 1 -0.001911244 0.001177846 -0.000283682 ------------------------------------------------------------------- Cartesian Forces: Max 0.003274564 RMS 0.000791782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003520387 RMS 0.000923860 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= -6.49D-04 DEPred=-3.62D-04 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 8.4853D-01 6.9374D-01 Trust test= 1.79D+00 RLast= 2.31D-01 DXMaxT set to 6.94D-01 ITU= 1 1 0 Eigenvalues --- 0.00047 0.00830 0.01632 0.01758 0.02020 Eigenvalues --- 0.02046 0.02116 0.02137 0.02189 0.02207 Eigenvalues --- 0.02218 0.02221 0.02234 0.02942 0.06876 Eigenvalues --- 0.07339 0.15524 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16031 Eigenvalues --- 0.16159 0.20732 0.21999 0.22000 0.22121 Eigenvalues --- 0.23456 0.24885 0.30809 0.31279 0.32497 Eigenvalues --- 0.35018 0.35065 0.35446 0.35451 0.35505 Eigenvalues --- 0.35532 0.35589 0.35990 0.41669 0.42165 Eigenvalues --- 0.45512 0.46213 0.47233 0.47606 0.56752 Eigenvalues --- 0.89655 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.64611245D-03. DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 Iteration 1 RMS(Cart)= 0.20762126 RMS(Int)= 0.04776809 Iteration 2 RMS(Cart)= 0.13942825 RMS(Int)= 0.00520743 Iteration 3 RMS(Cart)= 0.01155392 RMS(Int)= 0.00019312 Iteration 4 RMS(Cart)= 0.00005882 RMS(Int)= 0.00019125 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83138 0.00020 0.00000 0.00164 0.00164 2.83303 R2 2.04707 0.00342 0.00000 -0.00982 -0.00982 2.03724 R3 2.06465 0.00249 0.00000 -0.02319 -0.02319 2.04146 R4 2.06031 0.00220 0.00000 -0.02240 -0.02240 2.03791 R5 2.53290 -0.00065 0.00000 -0.00408 -0.00408 2.52882 R6 2.05478 -0.00005 0.00000 -0.00171 -0.00171 2.05307 R7 2.77858 -0.00053 0.00000 -0.00586 -0.00586 2.77272 R8 2.05436 0.00007 0.00000 -0.00050 -0.00050 2.05386 R9 2.65548 -0.00022 0.00000 -0.00251 -0.00251 2.65297 R10 2.65386 -0.00030 0.00000 -0.00101 -0.00098 2.65287 R11 2.62271 -0.00001 0.00000 -0.00005 -0.00009 2.62262 R12 2.04935 0.00003 0.00000 0.00026 0.00026 2.04960 R13 2.62812 0.00028 0.00000 0.00205 0.00201 2.63014 R14 2.04799 0.00001 0.00000 -0.00001 -0.00001 2.04798 R15 2.62945 0.00004 0.00000 -0.00017 -0.00017 2.62927 R16 2.04729 0.00000 0.00000 0.00007 0.00007 2.04737 R17 2.62466 0.00014 0.00000 0.00109 0.00113 2.62578 R18 2.04824 0.00002 0.00000 -0.00006 -0.00006 2.04818 R19 2.03952 0.00063 0.00000 0.00313 0.00313 2.04265 A1 1.99091 -0.00144 0.00000 -0.04177 -0.04180 1.94912 A2 1.93552 0.00044 0.00000 0.03090 0.03093 1.96645 A3 1.91748 -0.00029 0.00000 0.00025 -0.00007 1.91741 A4 1.88305 0.00040 0.00000 0.00551 0.00578 1.88884 A5 1.87551 0.00078 0.00000 0.00201 0.00165 1.87715 A6 1.85548 0.00023 0.00000 0.00543 0.00518 1.86066 A7 2.29051 -0.00302 0.00000 -0.05601 -0.05655 2.23395 A8 1.98319 0.00170 0.00000 0.03419 0.03363 2.01682 A9 2.00937 0.00132 0.00000 0.02096 0.02042 2.02979 A10 2.31835 -0.00352 0.00000 -0.05998 -0.06005 2.25830 A11 2.00423 0.00177 0.00000 0.02930 0.02923 2.03346 A12 1.96060 0.00175 0.00000 0.03060 0.03053 1.99112 A13 2.04457 0.00167 0.00000 0.02417 0.02392 2.06849 A14 2.19358 -0.00232 0.00000 -0.03373 -0.03390 2.15968 A15 2.04481 0.00065 0.00000 0.00883 0.00865 2.05346 A16 2.12566 -0.00041 0.00000 -0.00672 -0.00675 2.11891 A17 2.07385 0.00019 0.00000 0.00253 0.00254 2.07639 A18 2.08366 0.00023 0.00000 0.00416 0.00417 2.08783 A19 2.09547 0.00000 0.00000 0.00052 0.00044 2.09591 A20 2.08986 0.00002 0.00000 0.00067 0.00071 2.09057 A21 2.09785 -0.00003 0.00000 -0.00121 -0.00118 2.09667 A22 2.07988 0.00016 0.00000 0.00330 0.00323 2.08311 A23 2.10242 -0.00009 0.00000 -0.00218 -0.00219 2.10023 A24 2.10084 -0.00007 0.00000 -0.00124 -0.00125 2.09959 A25 2.10658 -0.00018 0.00000 -0.00268 -0.00267 2.10391 A26 2.09322 0.00006 0.00000 -0.00004 -0.00007 2.09315 A27 2.08336 0.00012 0.00000 0.00265 0.00263 2.08599 A28 2.11377 -0.00022 0.00000 -0.00381 -0.00390 2.10987 A29 2.10165 -0.00035 0.00000 -0.00944 -0.00961 2.09204 A30 2.06743 0.00057 0.00000 0.01248 0.01231 2.07974 D1 -0.30316 -0.00021 0.00000 -0.12149 -0.12118 -0.42434 D2 2.82057 -0.00036 0.00000 -0.18481 -0.18463 2.63594 D3 1.82708 -0.00040 0.00000 -0.12107 -0.12121 1.70587 D4 -1.33238 -0.00054 0.00000 -0.18439 -0.18466 -1.51704 D5 -2.41003 -0.00003 0.00000 -0.09563 -0.09561 -2.50564 D6 0.71370 -0.00017 0.00000 -0.15895 -0.15906 0.55464 D7 -0.05220 -0.00009 0.00000 -0.07857 -0.07845 -0.13066 D8 3.08413 -0.00026 0.00000 -0.10155 -0.10144 2.98269 D9 3.10747 0.00005 0.00000 -0.01459 -0.01470 3.09277 D10 -0.03938 -0.00011 0.00000 -0.03756 -0.03768 -0.07707 D11 2.93757 -0.00108 0.00000 -0.38749 -0.38759 2.54997 D12 -0.22739 -0.00115 0.00000 -0.42580 -0.42569 -0.65308 D13 -0.19886 -0.00092 0.00000 -0.36496 -0.36507 -0.56393 D14 2.91936 -0.00099 0.00000 -0.40326 -0.40316 2.51620 D15 3.14022 -0.00002 0.00000 -0.00349 -0.00411 3.13611 D16 -0.00820 -0.00002 0.00000 -0.00831 -0.00883 -0.01703 D17 0.01996 0.00008 0.00000 0.03209 0.03225 0.05221 D18 -3.12846 0.00008 0.00000 0.02727 0.02753 -3.10093 D19 -3.13681 0.00000 0.00000 0.01571 0.01512 -3.12169 D20 -0.02344 -0.00011 0.00000 -0.01636 -0.01664 -0.04008 D21 -0.01859 -0.00005 0.00000 -0.02242 -0.02248 -0.04107 D22 3.09478 -0.00017 0.00000 -0.05448 -0.05424 3.04054 D23 -0.00756 -0.00005 0.00000 -0.01786 -0.01795 -0.02551 D24 3.13723 -0.00002 0.00000 -0.01232 -0.01230 3.12493 D25 3.14090 -0.00004 0.00000 -0.01301 -0.01320 3.12771 D26 0.00251 -0.00002 0.00000 -0.00747 -0.00755 -0.00504 D27 -0.00683 -0.00002 0.00000 -0.00691 -0.00684 -0.01367 D28 -3.13829 0.00002 0.00000 0.00724 0.00731 -3.13098 D29 3.13155 -0.00004 0.00000 -0.01247 -0.01250 3.11905 D30 0.00009 -0.00000 0.00000 0.00168 0.00165 0.00174 D31 0.00810 0.00005 0.00000 0.01637 0.01645 0.02455 D32 -3.12557 0.00009 0.00000 0.02642 0.02640 -3.09917 D33 3.13957 0.00001 0.00000 0.00223 0.00230 -3.14131 D34 0.00591 0.00004 0.00000 0.01228 0.01225 0.01815 D35 0.00498 -0.00002 0.00000 -0.00135 -0.00151 0.00347 D36 -3.10893 0.00011 0.00000 0.03044 0.03037 -3.07855 D37 3.13869 -0.00005 0.00000 -0.01136 -0.01143 3.12726 D38 0.02479 0.00007 0.00000 0.02043 0.02045 0.04524 Item Value Threshold Converged? Maximum Force 0.003520 0.000450 NO RMS Force 0.000924 0.000300 NO Maximum Displacement 1.121052 0.001800 NO RMS Displacement 0.327723 0.001200 NO Predicted change in Energy=-2.384756D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173338 0.418500 0.123116 2 6 0 0.007423 -0.158614 1.496772 3 6 0 0.949419 -0.356822 2.426354 4 6 0 2.405688 -0.210953 2.322174 5 6 0 3.116912 0.234094 3.447787 6 6 0 4.495946 0.387205 3.417854 7 6 0 5.208437 0.069056 2.265348 8 6 0 4.526530 -0.417604 1.154481 9 6 0 3.144452 -0.558737 1.180226 10 1 0 2.643472 -0.993827 0.326933 11 1 0 5.076260 -0.705488 0.265858 12 1 0 6.286113 0.177724 2.240790 13 1 0 5.016756 0.747390 4.297360 14 1 0 2.570630 0.471978 4.354071 15 1 0 0.602226 -0.645699 3.414921 16 1 0 -1.014840 -0.376260 1.793353 17 1 0 1.042929 1.052569 0.059961 18 1 0 0.252970 -0.341165 -0.640826 19 1 0 -0.686228 1.019352 -0.128095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499173 0.000000 3 C 2.551143 1.338195 0.000000 4 C 3.196162 2.536869 1.467259 0.000000 5 C 4.444330 3.691829 2.467900 1.403892 0.000000 6 C 5.435183 4.912771 3.756927 2.434643 1.387831 7 C 5.483018 5.262422 4.283284 2.817274 2.408293 8 C 4.551161 4.539446 3.796983 2.429852 2.769654 9 C 3.301514 3.178247 2.532148 1.403841 2.402326 10 H 2.852679 3.002476 2.771851 2.156483 3.386984 11 H 5.032134 5.244743 4.671201 3.406604 3.853119 12 H 6.473680 6.331558 5.366607 3.900691 3.391733 13 H 6.402435 5.810125 4.611201 3.411372 2.143515 14 H 4.863213 3.889965 2.651664 2.149931 1.084603 15 H 3.486035 2.066479 1.086857 2.153038 2.664350 16 H 2.198431 1.086439 2.063827 3.465110 4.492333 17 H 1.078063 2.145615 2.755892 2.927662 4.055696 18 H 1.080296 2.159385 3.145294 3.664766 5.024921 19 H 1.078417 2.123429 3.330827 4.132482 5.278961 6 7 8 9 10 6 C 0.000000 7 C 1.391808 0.000000 8 C 2.402396 1.391352 0.000000 9 C 2.779986 2.414880 1.389504 0.000000 10 H 3.859106 3.386180 2.136066 1.080923 0.000000 11 H 3.386121 2.148336 1.083850 2.142309 2.450576 12 H 2.152686 1.083419 2.151885 3.396645 4.278342 13 H 1.083747 2.150802 3.387509 3.863678 4.942530 14 H 2.142553 3.388677 3.854124 3.385990 4.286225 15 H 4.028393 4.800996 4.534510 3.385902 3.718003 16 H 5.795744 6.257017 5.578230 4.208198 3.989364 17 H 4.862251 4.814819 3.936351 2.875361 2.611656 18 H 5.916608 5.759408 4.635977 3.424067 2.660268 19 H 6.310966 6.432628 5.557220 4.344672 3.917505 11 12 13 14 15 11 H 0.000000 12 H 2.478742 0.000000 13 H 4.285720 2.482995 0.000000 14 H 4.937417 4.284548 2.462235 0.000000 15 H 5.471485 5.862011 4.712480 2.450676 0.000000 16 H 6.288332 7.335598 6.626672 4.486911 2.305858 17 H 4.404647 5.745637 5.817214 4.594598 3.786038 18 H 4.921273 6.706099 6.947250 5.566124 4.082132 19 H 6.027979 7.411713 7.223755 5.567454 4.121343 16 17 18 19 16 H 0.000000 17 H 3.046410 0.000000 18 H 2.744777 1.748608 0.000000 19 H 2.397432 1.739670 1.730893 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 2.873000 0.855793 -0.567952 2 6 0 2.582972 -0.430761 0.144917 3 6 0 1.389635 -0.977936 0.404364 4 6 0 0.046843 -0.420998 0.205414 5 6 0 -0.994685 -1.293064 -0.149030 6 6 0 -2.288768 -0.831794 -0.345636 7 6 0 -2.584452 0.515893 -0.162764 8 6 0 -1.575305 1.387875 0.233633 9 6 0 -0.277019 0.928331 0.418006 10 1 0 0.476791 1.611792 0.782759 11 1 0 -1.803493 2.431447 0.416981 12 1 0 -3.595321 0.878578 -0.305592 13 1 0 -3.069623 -1.525815 -0.633916 14 1 0 -0.775351 -2.347025 -0.281021 15 1 0 1.395758 -1.990818 0.798431 16 1 0 3.452965 -1.020038 0.420986 17 1 0 2.069573 1.133542 -1.230961 18 1 0 3.050006 1.677241 0.110968 19 1 0 3.765369 0.751061 -1.164351 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7994873 1.0689582 0.8821396 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.4561247651 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= 303 RedAO= T EigKep= 2.13D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273136/Gau-57135.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999848 0.010919 -0.001583 -0.013523 Ang= 2.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -349.064280544 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0044 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 0.000101226 -0.002875121 0.007270043 2 6 0.000163924 0.001720593 0.001970368 3 6 -0.003333846 -0.002163969 -0.000093690 4 6 0.004520933 0.000630360 0.001024293 5 6 -0.000236743 0.000981773 -0.000789590 6 6 0.000159632 -0.000088131 -0.000021854 7 6 -0.000211269 -0.000393939 -0.000107657 8 6 0.000725582 0.000066860 0.000028937 9 6 -0.001403208 0.000358212 0.002021276 10 1 -0.001473945 0.001195836 -0.001301483 11 1 0.000014852 0.000186899 -0.000120145 12 1 -0.000004532 0.000089230 -0.000048454 13 1 0.000068114 -0.000038604 0.000022407 14 1 -0.000010424 0.000269299 -0.000040147 15 1 -0.000126754 -0.001911493 -0.000114965 16 1 -0.000213876 0.000677990 0.000132875 17 1 0.008460391 0.003556235 -0.001056234 18 1 0.000874819 -0.007274818 -0.006735331 19 1 -0.008074876 0.005012787 -0.002040648 ------------------------------------------------------------------- Cartesian Forces: Max 0.008460391 RMS 0.002658410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009942696 RMS 0.002127154 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.14D-04 DEPred=-2.38D-03 R= 8.99D-02 Trust test= 8.99D-02 RLast= 8.96D-01 DXMaxT set to 3.47D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00532 0.00816 0.01647 0.01782 0.02028 Eigenvalues --- 0.02061 0.02129 0.02163 0.02190 0.02207 Eigenvalues --- 0.02219 0.02221 0.02234 0.03292 0.07043 Eigenvalues --- 0.07251 0.14798 0.15978 0.15995 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16002 0.16020 Eigenvalues --- 0.16134 0.19305 0.21995 0.22000 0.22123 Eigenvalues --- 0.23438 0.24757 0.30809 0.31304 0.32541 Eigenvalues --- 0.35018 0.35065 0.35449 0.35505 0.35532 Eigenvalues --- 0.35589 0.35660 0.35994 0.41646 0.42189 Eigenvalues --- 0.45500 0.46228 0.47232 0.47608 0.56780 Eigenvalues --- 0.82335 RFO step: Lambda=-4.32522802D-04 EMin= 5.31799450D-03 Quartic linear search produced a step of -0.43121. Iteration 1 RMS(Cart)= 0.11545095 RMS(Int)= 0.00445639 Iteration 2 RMS(Cart)= 0.00700800 RMS(Int)= 0.00005057 Iteration 3 RMS(Cart)= 0.00002529 RMS(Int)= 0.00004758 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83303 0.00189 -0.00071 0.00330 0.00259 2.83562 R2 2.03724 0.00898 0.00424 0.00338 0.00762 2.04486 R3 2.04146 0.00994 0.01000 0.00269 0.01269 2.05415 R4 2.03791 0.00970 0.00966 0.00366 0.01331 2.05123 R5 2.52882 -0.00048 0.00176 -0.00034 0.00142 2.53024 R6 2.05307 0.00010 0.00074 -0.00024 0.00049 2.05356 R7 2.77272 0.00241 0.00253 0.00401 0.00654 2.77926 R8 2.05386 0.00044 0.00022 0.00030 0.00052 2.05438 R9 2.65297 -0.00045 0.00108 -0.00089 0.00019 2.65316 R10 2.65287 -0.00221 0.00042 -0.00189 -0.00146 2.65141 R11 2.62262 0.00029 0.00004 0.00040 0.00043 2.62305 R12 2.04960 0.00003 -0.00011 0.00007 -0.00004 2.04956 R13 2.63014 0.00022 -0.00087 0.00022 -0.00065 2.62949 R14 2.04798 0.00004 0.00000 0.00004 0.00004 2.04803 R15 2.62927 -0.00019 0.00007 -0.00040 -0.00032 2.62895 R16 2.04737 0.00001 -0.00003 0.00003 0.00000 2.04737 R17 2.62578 0.00044 -0.00049 0.00055 0.00007 2.62585 R18 2.04818 0.00006 0.00003 0.00004 0.00007 2.04825 R19 2.04265 0.00123 -0.00135 0.00041 -0.00093 2.04171 A1 1.94912 0.00018 0.01802 -0.00413 0.01389 1.96301 A2 1.96645 -0.00093 -0.01334 0.00251 -0.01084 1.95561 A3 1.91741 -0.00008 0.00003 0.00055 0.00067 1.91808 A4 1.88884 -0.00053 -0.00249 -0.00293 -0.00551 1.88332 A5 1.87715 0.00112 -0.00071 0.00361 0.00299 1.88015 A6 1.86066 0.00034 -0.00223 0.00067 -0.00148 1.85918 A7 2.23395 -0.00141 0.02439 -0.00664 0.01781 2.25176 A8 2.01682 0.00072 -0.01450 0.00507 -0.00936 2.00746 A9 2.02979 0.00075 -0.00881 0.00211 -0.00663 2.02316 A10 2.25830 -0.00429 0.02590 -0.01126 0.01464 2.27294 A11 2.03346 0.00207 -0.01261 0.00502 -0.00757 2.02588 A12 1.99112 0.00221 -0.01316 0.00629 -0.00687 1.98426 A13 2.06849 0.00295 -0.01031 0.00648 -0.00384 2.06465 A14 2.15968 -0.00377 0.01462 -0.00759 0.00701 2.16669 A15 2.05346 0.00086 -0.00373 0.00163 -0.00211 2.05135 A16 2.11891 -0.00057 0.00291 -0.00122 0.00169 2.12060 A17 2.07639 0.00033 -0.00110 0.00056 -0.00053 2.07585 A18 2.08783 0.00024 -0.00180 0.00069 -0.00111 2.08672 A19 2.09591 -0.00008 -0.00019 0.00020 0.00001 2.09592 A20 2.09057 0.00009 -0.00031 0.00030 -0.00001 2.09056 A21 2.09667 -0.00001 0.00051 -0.00048 0.00003 2.09670 A22 2.08311 0.00005 -0.00139 0.00056 -0.00083 2.08228 A23 2.10023 -0.00000 0.00094 -0.00031 0.00062 2.10085 A24 2.09959 -0.00004 0.00054 -0.00013 0.00040 2.09998 A25 2.10391 -0.00041 0.00115 -0.00098 0.00018 2.10409 A26 2.09315 0.00021 0.00003 0.00014 0.00016 2.09331 A27 2.08599 0.00021 -0.00113 0.00089 -0.00025 2.08574 A28 2.10987 0.00018 0.00168 0.00022 0.00188 2.11175 A29 2.09204 -0.00085 0.00415 -0.00262 0.00150 2.09354 A30 2.07974 0.00072 -0.00531 0.00295 -0.00239 2.07735 D1 -0.42434 0.00092 0.05225 -0.00905 0.04311 -0.38122 D2 2.63594 0.00190 0.07961 -0.00063 0.07894 2.71488 D3 1.70587 -0.00032 0.05227 -0.01411 0.03820 1.74407 D4 -1.51704 0.00066 0.07963 -0.00570 0.07402 -1.44302 D5 -2.50564 -0.00054 0.04123 -0.01129 0.02991 -2.47572 D6 0.55464 0.00043 0.06859 -0.00288 0.06574 0.62037 D7 -0.13066 0.00312 0.03383 0.02778 0.06157 -0.06909 D8 2.98269 0.00314 0.04374 0.03004 0.07375 3.05644 D9 3.09277 0.00214 0.00634 0.01920 0.02557 3.11834 D10 -0.07707 0.00217 0.01625 0.02146 0.03775 -0.03932 D11 2.54997 0.00057 0.16713 -0.05540 0.11176 2.66173 D12 -0.65308 0.00146 0.18356 -0.04513 0.13840 -0.51468 D13 -0.56393 0.00054 0.15742 -0.05761 0.09984 -0.46410 D14 2.51620 0.00143 0.17385 -0.04735 0.12648 2.64268 D15 3.13611 -0.00003 0.00177 0.00042 0.00238 3.13849 D16 -0.01703 0.00018 0.00381 0.00415 0.00811 -0.00892 D17 0.05221 -0.00070 -0.01391 -0.00887 -0.02282 0.02940 D18 -3.10093 -0.00049 -0.01187 -0.00514 -0.01709 -3.11801 D19 -3.12169 -0.00042 -0.00652 -0.00277 -0.00911 -3.13080 D20 -0.04008 0.00041 0.00718 0.00801 0.01528 -0.02480 D21 -0.04107 0.00054 0.00969 0.00758 0.01728 -0.02378 D22 3.04054 0.00137 0.02339 0.01836 0.04167 3.08222 D23 -0.02551 0.00035 0.00774 0.00408 0.01185 -0.01366 D24 3.12493 0.00025 0.00531 0.00177 0.00707 3.13200 D25 3.12771 0.00014 0.00569 0.00033 0.00608 3.13379 D26 -0.00504 0.00004 0.00325 -0.00198 0.00130 -0.00374 D27 -0.01367 0.00020 0.00295 0.00226 0.00519 -0.00848 D28 -3.13098 -0.00020 -0.00315 -0.00325 -0.00642 -3.13740 D29 3.11905 0.00030 0.00539 0.00458 0.00998 3.12903 D30 0.00174 -0.00010 -0.00071 -0.00093 -0.00163 0.00011 D31 0.02455 -0.00034 -0.00710 -0.00348 -0.01060 0.01395 D32 -3.09917 -0.00058 -0.01138 -0.00667 -0.01805 -3.11721 D33 -3.14131 0.00006 -0.00099 0.00202 0.00101 -3.14031 D34 0.01815 -0.00018 -0.00528 -0.00117 -0.00644 0.01172 D35 0.00347 -0.00005 0.00065 -0.00159 -0.00089 0.00258 D36 -3.07855 -0.00082 -0.01310 -0.01211 -0.02518 -3.10374 D37 3.12726 0.00019 0.00493 0.00158 0.00653 3.13379 D38 0.04524 -0.00058 -0.00882 -0.00894 -0.01777 0.02747 Item Value Threshold Converged? Maximum Force 0.009943 0.000450 NO RMS Force 0.002127 0.000300 NO Maximum Displacement 0.410851 0.001800 NO RMS Displacement 0.117430 0.001200 NO Predicted change in Energy=-9.067590D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149819 0.313485 0.076128 2 6 0 0.003307 -0.112454 1.507471 3 6 0 0.950713 -0.276657 2.439261 4 6 0 2.413835 -0.169327 2.335470 5 6 0 3.137871 0.190252 3.483369 6 6 0 4.520807 0.307377 3.461490 7 6 0 5.224120 0.051008 2.288546 8 6 0 4.527609 -0.332140 1.146854 9 6 0 3.142648 -0.442839 1.168158 10 1 0 2.629689 -0.776414 0.277693 11 1 0 5.067048 -0.556324 0.233860 12 1 0 6.303893 0.137261 2.267332 13 1 0 5.050931 0.595399 4.361805 14 1 0 2.598896 0.385023 4.404177 15 1 0 0.600131 -0.514623 3.440420 16 1 0 -1.019897 -0.271070 1.837335 17 1 0 1.070312 0.853577 -0.102539 18 1 0 0.120631 -0.532126 -0.606277 19 1 0 -0.673928 0.963292 -0.202115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500545 0.000000 3 C 2.564001 1.338945 0.000000 4 C 3.234734 2.549404 1.470720 0.000000 5 C 4.533534 3.717700 2.468162 1.403993 0.000000 6 C 5.528676 4.939864 3.759204 2.436083 1.388060 7 C 5.541860 5.281447 4.288599 2.819299 2.408199 8 C 4.552838 4.543965 3.803627 2.430506 2.768314 9 C 3.274383 3.174862 2.539271 1.403066 2.400214 10 H 2.716296 2.975076 2.782282 2.156291 3.386598 11 H 4.996058 5.240285 4.678271 3.406768 3.852065 12 H 6.534910 6.351152 5.371910 3.902716 3.391938 13 H 6.516702 5.841814 4.611772 3.412494 2.143733 14 H 4.973440 3.921157 2.648626 2.149675 1.084582 15 H 3.493853 2.062578 1.087131 2.151666 2.634163 16 H 2.193580 1.086700 2.060498 3.471168 4.495473 17 H 1.082094 2.159595 2.784328 2.965683 4.192080 18 H 1.087009 2.158199 3.166956 3.747571 5.133300 19 H 1.085462 2.130390 3.339731 4.154088 5.358190 6 7 8 9 10 6 C 0.000000 7 C 1.391464 0.000000 8 C 2.401368 1.391182 0.000000 9 C 2.778762 2.414886 1.389541 0.000000 10 H 3.858432 3.385147 2.134226 1.080429 0.000000 11 H 3.385551 2.148314 1.083887 2.142220 2.447668 12 H 2.152753 1.083420 2.151974 3.396788 4.277059 13 H 1.083768 2.150525 3.386754 3.862494 4.942090 14 H 2.142062 3.388106 3.852845 3.384205 4.286928 15 H 4.005974 4.798752 4.551794 3.410677 3.767025 16 H 5.802748 6.268578 5.590646 4.219489 4.000917 17 H 4.990648 4.859581 3.862618 2.754986 2.287598 18 H 6.050872 5.896240 4.747096 3.505593 2.671414 19 H 6.390423 6.467041 5.527554 4.291982 3.764396 11 12 13 14 15 11 H 0.000000 12 H 2.479083 0.000000 13 H 4.285633 2.483268 0.000000 14 H 4.936543 4.284214 2.461408 0.000000 15 H 5.498828 5.859521 4.678752 2.394421 0.000000 16 H 6.301064 7.347757 6.631642 4.484953 2.292093 17 H 4.251458 5.789626 5.986849 4.781905 3.826957 18 H 5.017316 6.851163 7.089500 5.664594 4.075044 19 H 5.954672 7.447851 7.330670 5.680115 4.132254 16 17 18 19 16 H 0.000000 17 H 3.065440 0.000000 18 H 2.709280 1.753802 0.000000 19 H 2.408880 1.750522 1.740962 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 2.929020 0.876861 -0.435668 2 6 0 2.581597 -0.480776 0.100761 3 6 0 1.374388 -1.019608 0.313082 4 6 0 0.033410 -0.434232 0.164320 5 6 0 -1.039354 -1.292879 -0.123947 6 6 0 -2.332833 -0.812270 -0.274408 7 6 0 -2.594176 0.546130 -0.124001 8 6 0 -1.549313 1.410166 0.187592 9 6 0 -0.253761 0.928900 0.331652 10 1 0 0.532841 1.615834 0.608608 11 1 0 -1.745113 2.466746 0.329407 12 1 0 -3.602676 0.925664 -0.236613 13 1 0 -3.138745 -1.499007 -0.505606 14 1 0 -0.846532 -2.354300 -0.235859 15 1 0 1.364448 -2.058162 0.634268 16 1 0 3.432198 -1.124686 0.307580 17 1 0 2.122050 1.314010 -1.008929 18 1 0 3.191973 1.573484 0.356266 19 1 0 3.795692 0.806667 -1.085421 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8592769 1.0643902 0.8645498 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.9066998147 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= 303 RedAO= T EigKep= 1.96D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273136/Gau-57135.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999949 -0.007654 -0.000095 0.006540 Ang= -1.15 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -349.065236844 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0045 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 -0.000465570 -0.000178264 0.005137063 2 6 0.000202064 0.000765561 0.000173129 3 6 -0.000605091 -0.001913998 -0.000189255 4 6 0.001254107 0.001307667 0.000206421 5 6 -0.000219360 -0.000073822 -0.000017159 6 6 -0.000156197 0.000132706 0.000003253 7 6 -0.000114948 -0.000032274 -0.000195160 8 6 0.000406059 0.000085446 -0.000038829 9 6 -0.000599309 0.000073500 0.000509151 10 1 -0.000697373 -0.000170190 -0.000564664 11 1 -0.000001930 0.000004439 -0.000023688 12 1 0.000004364 -0.000058670 0.000017197 13 1 0.000001416 -0.000038344 0.000020130 14 1 -0.000011099 0.000101736 0.000015465 15 1 0.000045673 -0.000163425 0.000069995 16 1 -0.000105917 0.000150385 -0.000164132 17 1 0.005249848 0.002112932 -0.000667404 18 1 -0.000100328 -0.004866953 -0.003129717 19 1 -0.004086410 0.002761567 -0.001161795 ------------------------------------------------------------------- Cartesian Forces: Max 0.005249848 RMS 0.001499794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005753874 RMS 0.001150562 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 4 5 DE= -9.56D-04 DEPred=-9.07D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.8336D-01 9.2916D-01 Trust test= 1.05D+00 RLast= 3.10D-01 DXMaxT set to 5.83D-01 ITU= 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00653 0.00823 0.01638 0.01789 0.02028 Eigenvalues --- 0.02071 0.02132 0.02186 0.02191 0.02211 Eigenvalues --- 0.02218 0.02224 0.02235 0.03245 0.06971 Eigenvalues --- 0.07209 0.14801 0.15993 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16012 0.16043 Eigenvalues --- 0.16176 0.19305 0.21993 0.21999 0.22080 Eigenvalues --- 0.23457 0.24801 0.30813 0.31281 0.32620 Eigenvalues --- 0.35017 0.35066 0.35351 0.35450 0.35505 Eigenvalues --- 0.35532 0.35589 0.35983 0.41655 0.42206 Eigenvalues --- 0.45512 0.46208 0.47234 0.47604 0.56463 Eigenvalues --- 0.64224 RFO step: Lambda=-1.93286991D-04 EMin= 6.52715435D-03 Quartic linear search produced a step of 0.14381. Iteration 1 RMS(Cart)= 0.01118360 RMS(Int)= 0.00009354 Iteration 2 RMS(Cart)= 0.00012953 RMS(Int)= 0.00000992 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83562 -0.00016 0.00037 -0.00075 -0.00037 2.83525 R2 2.04486 0.00563 0.00110 0.00673 0.00783 2.05269 R3 2.05415 0.00575 0.00182 0.00677 0.00860 2.06275 R4 2.05123 0.00505 0.00191 0.00555 0.00747 2.05869 R5 2.53024 -0.00053 0.00020 -0.00048 -0.00028 2.52996 R6 2.05356 0.00003 0.00007 -0.00015 -0.00008 2.05349 R7 2.77926 -0.00003 0.00094 0.00074 0.00168 2.78093 R8 2.05438 0.00009 0.00007 -0.00010 -0.00002 2.05436 R9 2.65316 -0.00037 0.00003 -0.00098 -0.00095 2.65221 R10 2.65141 -0.00057 -0.00021 -0.00050 -0.00071 2.65070 R11 2.62305 -0.00005 0.00006 -0.00012 -0.00006 2.62300 R12 2.04956 0.00004 -0.00001 0.00010 0.00010 2.04966 R13 2.62949 0.00031 -0.00009 0.00045 0.00036 2.62984 R14 2.04803 0.00001 0.00001 -0.00000 0.00000 2.04803 R15 2.62895 -0.00001 -0.00005 -0.00017 -0.00022 2.62874 R16 2.04737 -0.00000 0.00000 0.00001 0.00001 2.04738 R17 2.62585 0.00020 0.00001 0.00044 0.00045 2.62630 R18 2.04825 0.00002 0.00001 0.00001 0.00002 2.04827 R19 2.04171 0.00085 -0.00013 0.00084 0.00071 2.04242 A1 1.96301 -0.00038 0.00200 -0.00198 0.00001 1.96302 A2 1.95561 -0.00093 -0.00156 -0.00426 -0.00582 1.94979 A3 1.91808 0.00008 0.00010 0.00226 0.00235 1.92043 A4 1.88332 0.00026 -0.00079 -0.00057 -0.00137 1.88195 A5 1.88015 0.00071 0.00043 0.00412 0.00453 1.88468 A6 1.85918 0.00036 -0.00021 0.00085 0.00063 1.85981 A7 2.25176 -0.00156 0.00256 -0.00457 -0.00203 2.24973 A8 2.00746 0.00057 -0.00135 0.00143 0.00006 2.00751 A9 2.02316 0.00099 -0.00095 0.00314 0.00215 2.02531 A10 2.27294 -0.00255 0.00211 -0.00677 -0.00470 2.26824 A11 2.02588 0.00135 -0.00109 0.00350 0.00237 2.02826 A12 1.98426 0.00120 -0.00099 0.00306 0.00204 1.98630 A13 2.06465 0.00113 -0.00055 0.00206 0.00149 2.06615 A14 2.16669 -0.00185 0.00101 -0.00407 -0.00307 2.16362 A15 2.05135 0.00072 -0.00030 0.00187 0.00155 2.05290 A16 2.12060 -0.00045 0.00024 -0.00147 -0.00124 2.11936 A17 2.07585 0.00024 -0.00008 0.00076 0.00068 2.07653 A18 2.08672 0.00021 -0.00016 0.00070 0.00054 2.08726 A19 2.09592 0.00002 0.00000 0.00023 0.00023 2.09615 A20 2.09056 -0.00001 -0.00000 -0.00008 -0.00008 2.09048 A21 2.09670 -0.00000 0.00000 -0.00016 -0.00015 2.09655 A22 2.08228 0.00015 -0.00012 0.00070 0.00057 2.08285 A23 2.10085 -0.00007 0.00009 -0.00046 -0.00037 2.10048 A24 2.09998 -0.00007 0.00006 -0.00026 -0.00021 2.09978 A25 2.10409 -0.00026 0.00003 -0.00089 -0.00086 2.10323 A26 2.09331 0.00014 0.00002 0.00032 0.00034 2.09366 A27 2.08574 0.00012 -0.00004 0.00055 0.00052 2.08626 A28 2.11175 -0.00017 0.00027 -0.00055 -0.00029 2.11147 A29 2.09354 -0.00025 0.00022 -0.00095 -0.00075 2.09280 A30 2.07735 0.00042 -0.00034 0.00144 0.00108 2.07843 D1 -0.38122 0.00044 0.00620 0.00742 0.01363 -0.36759 D2 2.71488 0.00064 0.01135 0.00763 0.01898 2.73386 D3 1.74407 -0.00017 0.00549 0.00209 0.00759 1.75165 D4 -1.44302 0.00002 0.01065 0.00230 0.01294 -1.43008 D5 -2.47572 -0.00026 0.00430 0.00195 0.00625 -2.46947 D6 0.62037 -0.00006 0.00945 0.00216 0.01161 0.63198 D7 -0.06909 0.00080 0.00885 0.01138 0.02024 -0.04885 D8 3.05644 0.00040 0.01061 -0.00608 0.00453 3.06097 D9 3.11834 0.00061 0.00368 0.01121 0.01488 3.13323 D10 -0.03932 0.00021 0.00543 -0.00625 -0.00082 -0.04014 D11 2.66173 -0.00025 0.01607 -0.03189 -0.01582 2.64591 D12 -0.51468 -0.00016 0.01990 -0.03658 -0.01667 -0.53135 D13 -0.46410 0.00014 0.01436 -0.01478 -0.00042 -0.46452 D14 2.64268 0.00023 0.01819 -0.01946 -0.00127 2.64140 D15 3.13849 0.00001 0.00034 0.00038 0.00071 3.13920 D16 -0.00892 -0.00002 0.00117 -0.00287 -0.00172 -0.01063 D17 0.02940 -0.00002 -0.00328 0.00488 0.00160 0.03099 D18 -3.11801 -0.00006 -0.00246 0.00163 -0.00082 -3.11884 D19 -3.13080 -0.00007 -0.00131 0.00151 0.00019 -3.13062 D20 -0.02480 -0.00003 0.00220 -0.00032 0.00187 -0.02294 D21 -0.02378 0.00003 0.00249 -0.00314 -0.00066 -0.02444 D22 3.08222 0.00007 0.00599 -0.00497 0.00102 3.08324 D23 -0.01366 -0.00001 0.00170 -0.00356 -0.00185 -0.01551 D24 3.13200 0.00003 0.00102 -0.00196 -0.00094 3.13107 D25 3.13379 0.00003 0.00087 -0.00029 0.00058 3.13437 D26 -0.00374 0.00006 0.00019 0.00132 0.00150 -0.00224 D27 -0.00848 0.00004 0.00075 0.00038 0.00113 -0.00735 D28 -3.13740 0.00004 -0.00092 0.00298 0.00206 -3.13534 D29 3.12903 0.00001 0.00144 -0.00122 0.00021 3.12924 D30 0.00011 0.00001 -0.00023 0.00138 0.00114 0.00125 D31 0.01395 -0.00003 -0.00152 0.00132 -0.00020 0.01375 D32 -3.11721 -0.00003 -0.00260 0.00264 0.00004 -3.11717 D33 -3.14031 -0.00003 0.00014 -0.00128 -0.00113 -3.14144 D34 0.01172 -0.00003 -0.00093 0.00004 -0.00089 0.01083 D35 0.00258 -0.00001 -0.00013 0.00009 -0.00004 0.00254 D36 -3.10374 -0.00004 -0.00362 0.00195 -0.00167 -3.10541 D37 3.13379 -0.00001 0.00094 -0.00122 -0.00028 3.13351 D38 0.02747 -0.00004 -0.00256 0.00064 -0.00191 0.02555 Item Value Threshold Converged? Maximum Force 0.005754 0.000450 NO RMS Force 0.001151 0.000300 NO Maximum Displacement 0.049903 0.001800 NO RMS Displacement 0.011182 0.001200 NO Predicted change in Energy=-1.122070D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159464 0.315456 0.079622 2 6 0 0.003755 -0.111196 1.509575 3 6 0 0.948283 -0.288045 2.441764 4 6 0 2.411787 -0.174015 2.337948 5 6 0 3.135674 0.188680 3.484341 6 6 0 4.517980 0.311945 3.458621 7 6 0 5.219727 0.056651 2.284282 8 6 0 4.522831 -0.330368 1.144272 9 6 0 3.138107 -0.446130 1.169207 10 1 0 2.622790 -0.781104 0.280174 11 1 0 5.061286 -0.553699 0.230478 12 1 0 6.299216 0.146011 2.261211 13 1 0 5.049168 0.603124 4.357293 14 1 0 2.597665 0.383112 4.405846 15 1 0 0.596684 -0.527917 3.442098 16 1 0 -1.021917 -0.262849 1.834886 17 1 0 1.096719 0.834624 -0.099060 18 1 0 0.113169 -0.535106 -0.602947 19 1 0 -0.653955 0.983528 -0.201175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500347 0.000000 3 C 2.562452 1.338800 0.000000 4 C 3.226852 2.547306 1.471607 0.000000 5 C 4.523937 3.714640 2.469598 1.403488 0.000000 6 C 5.514917 4.935186 3.759884 2.434772 1.388030 7 C 5.525737 5.275862 4.288223 2.817910 2.408496 8 C 4.537569 4.539112 3.802982 2.430188 2.769393 9 C 3.261827 3.170519 2.537660 1.402691 2.400591 10 H 2.703819 2.969773 2.778408 2.155809 3.386771 11 H 4.980566 5.235506 4.677301 3.406675 3.853146 12 H 6.518021 6.345388 5.371545 3.901335 3.392030 13 H 6.503108 5.837461 4.613100 3.411374 2.143657 14 H 4.966449 3.919324 2.651138 2.149684 1.084633 15 H 3.494092 2.063945 1.087120 2.153832 2.638516 16 H 2.193411 1.086659 2.061704 3.471496 4.495569 17 H 1.086236 2.162603 2.781763 2.947162 4.173170 18 H 1.091558 2.157410 3.166815 3.750052 5.134718 19 H 1.089412 2.134870 3.342034 4.145579 5.345662 6 7 8 9 10 6 C 0.000000 7 C 1.391652 0.000000 8 C 2.401833 1.391068 0.000000 9 C 2.778515 2.414400 1.389779 0.000000 10 H 3.858630 3.385611 2.135412 1.080804 0.000000 11 H 3.386064 2.148428 1.083896 2.142756 2.449580 12 H 2.152703 1.083427 2.151751 3.396427 4.277868 13 H 1.083769 2.150604 3.387025 3.862250 4.942296 14 H 2.142407 3.388631 3.853982 3.384605 4.286863 15 H 4.010262 4.801540 4.553423 3.410506 3.763904 16 H 5.801497 6.265953 5.588000 4.216932 3.996200 17 H 4.963398 4.825428 3.826398 2.723251 2.254615 18 H 6.051131 5.896033 4.747611 3.506949 2.671819 19 H 6.371346 6.444900 5.507782 4.278037 3.752690 11 12 13 14 15 11 H 0.000000 12 H 2.479101 0.000000 13 H 4.285905 2.482969 0.000000 14 H 4.937686 4.284526 2.461834 0.000000 15 H 5.499803 5.862384 4.684170 2.400564 0.000000 16 H 6.297942 7.344924 6.631027 4.486477 2.296358 17 H 4.213529 5.754220 5.961084 4.769788 3.827055 18 H 5.017848 6.850876 7.089684 5.666026 4.073847 19 H 5.934085 7.423703 7.310947 5.670818 4.137874 16 17 18 19 16 H 0.000000 17 H 3.071354 0.000000 18 H 2.702883 1.759952 0.000000 19 H 2.415450 1.759960 1.748185 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 2.916695 0.880211 -0.439869 2 6 0 2.580031 -0.480510 0.095048 3 6 0 1.376107 -1.021014 0.320454 4 6 0 0.034142 -0.436669 0.167820 5 6 0 -1.037721 -1.294386 -0.124084 6 6 0 -2.329863 -0.811492 -0.278390 7 6 0 -2.590058 0.547107 -0.126067 8 6 0 -1.545624 1.409858 0.189986 9 6 0 -0.250980 0.926302 0.336806 10 1 0 0.537205 1.611210 0.615737 11 1 0 -1.740816 2.466360 0.333280 12 1 0 -3.598085 0.927548 -0.239911 13 1 0 -3.136023 -1.496684 -0.513280 14 1 0 -0.845417 -2.355739 -0.238001 15 1 0 1.368552 -2.059645 0.641418 16 1 0 3.435177 -1.121327 0.292301 17 1 0 2.093058 1.325239 -0.990759 18 1 0 3.196289 1.570166 0.358434 19 1 0 3.773681 0.816437 -1.109442 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8490241 1.0679605 0.8670566 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.0447133974 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= 303 RedAO= T EigKep= 1.98D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273136/Gau-57135.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000586 -0.000349 -0.000252 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -349.065399100 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0045 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 -0.000115180 -0.000016943 0.002632729 2 6 0.000146908 0.000582042 -0.000007882 3 6 -0.000156841 -0.000653671 -0.000035361 4 6 0.000346561 0.000413020 0.000104032 5 6 -0.000086516 0.000147633 0.000008066 6 6 -0.000041294 0.000047786 0.000007132 7 6 -0.000022716 -0.000037661 -0.000055125 8 6 0.000165857 0.000064697 -0.000002230 9 6 -0.000207641 0.000037999 0.000208907 10 1 -0.000352670 -0.000255558 -0.000259325 11 1 -0.000009364 0.000018232 -0.000012476 12 1 0.000003948 -0.000001250 0.000011438 13 1 0.000020052 -0.000039768 0.000011876 14 1 0.000014408 0.000033102 -0.000010354 15 1 0.000039507 -0.000235855 0.000005126 16 1 -0.000101984 -0.000049574 -0.000128715 17 1 0.002432017 0.001012772 -0.000336104 18 1 -0.000150818 -0.002390851 -0.001612753 19 1 -0.001924232 0.001323847 -0.000528982 ------------------------------------------------------------------- Cartesian Forces: Max 0.002632729 RMS 0.000721770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002878050 RMS 0.000542696 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 4 5 6 DE= -1.62D-04 DEPred=-1.12D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 4.98D-02 DXNew= 9.8109D-01 1.4941D-01 Trust test= 1.45D+00 RLast= 4.98D-02 DXMaxT set to 5.83D-01 ITU= 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00687 0.00751 0.01623 0.01787 0.02060 Eigenvalues --- 0.02066 0.02129 0.02189 0.02196 0.02208 Eigenvalues --- 0.02218 0.02225 0.02234 0.03535 0.06919 Eigenvalues --- 0.07217 0.14768 0.15950 0.15997 0.15999 Eigenvalues --- 0.15999 0.15999 0.16005 0.16008 0.16045 Eigenvalues --- 0.16141 0.19397 0.21919 0.21999 0.22019 Eigenvalues --- 0.23426 0.24783 0.30633 0.31166 0.32586 Eigenvalues --- 0.34283 0.35022 0.35081 0.35451 0.35505 Eigenvalues --- 0.35532 0.35589 0.35972 0.40228 0.41697 Eigenvalues --- 0.42370 0.45578 0.46264 0.47235 0.47634 Eigenvalues --- 0.57125 RFO step: Lambda=-6.19671035D-05 EMin= 6.86746148D-03 Quartic linear search produced a step of 0.82696. Iteration 1 RMS(Cart)= 0.03102538 RMS(Int)= 0.00024439 Iteration 2 RMS(Cart)= 0.00050093 RMS(Int)= 0.00000787 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83525 -0.00014 -0.00031 0.00031 0.00001 2.83525 R2 2.05269 0.00264 0.00647 0.00148 0.00795 2.06064 R3 2.06275 0.00288 0.00711 0.00239 0.00950 2.07225 R4 2.05869 0.00238 0.00617 0.00148 0.00765 2.06634 R5 2.52996 -0.00015 -0.00023 0.00004 -0.00019 2.52978 R6 2.05349 0.00006 -0.00006 0.00015 0.00008 2.05357 R7 2.78093 -0.00014 0.00139 0.00041 0.00180 2.78273 R8 2.05436 0.00004 -0.00002 0.00007 0.00006 2.05442 R9 2.65221 -0.00007 -0.00079 -0.00001 -0.00080 2.65141 R10 2.65070 -0.00021 -0.00059 -0.00041 -0.00100 2.64970 R11 2.62300 0.00001 -0.00005 0.00022 0.00017 2.62317 R12 2.04966 -0.00001 0.00008 -0.00010 -0.00002 2.04964 R13 2.62984 0.00012 0.00029 0.00006 0.00035 2.63019 R14 2.04803 0.00001 0.00000 0.00003 0.00003 2.04806 R15 2.62874 0.00003 -0.00018 -0.00003 -0.00020 2.62853 R16 2.04738 0.00000 0.00001 0.00003 0.00004 2.04742 R17 2.62630 0.00011 0.00037 0.00027 0.00064 2.62694 R18 2.04827 0.00000 0.00001 -0.00002 -0.00001 2.04826 R19 2.04242 0.00046 0.00059 0.00066 0.00124 2.04367 A1 1.96302 -0.00010 0.00001 -0.00047 -0.00048 1.96254 A2 1.94979 -0.00036 -0.00481 0.00115 -0.00367 1.94613 A3 1.92043 -0.00006 0.00194 -0.00070 0.00124 1.92167 A4 1.88195 0.00012 -0.00113 -0.00014 -0.00129 1.88066 A5 1.88468 0.00030 0.00375 0.00088 0.00462 1.88929 A6 1.85981 0.00014 0.00052 -0.00073 -0.00020 1.85960 A7 2.24973 -0.00057 -0.00168 -0.00181 -0.00350 2.24623 A8 2.00751 0.00015 0.00005 0.00074 0.00077 2.00828 A9 2.02531 0.00042 0.00178 0.00123 0.00299 2.02830 A10 2.26824 -0.00113 -0.00389 -0.00430 -0.00823 2.26002 A11 2.02826 0.00061 0.00196 0.00221 0.00414 2.03240 A12 1.98630 0.00052 0.00169 0.00220 0.00386 1.99016 A13 2.06615 0.00057 0.00123 0.00261 0.00384 2.06999 A14 2.16362 -0.00086 -0.00254 -0.00311 -0.00565 2.15796 A15 2.05290 0.00029 0.00129 0.00059 0.00188 2.05478 A16 2.11936 -0.00019 -0.00102 -0.00046 -0.00148 2.11788 A17 2.07653 0.00011 0.00056 0.00029 0.00085 2.07739 A18 2.08726 0.00008 0.00045 0.00017 0.00062 2.08788 A19 2.09615 0.00000 0.00019 0.00005 0.00024 2.09639 A20 2.09048 0.00001 -0.00007 0.00027 0.00020 2.09068 A21 2.09655 -0.00002 -0.00013 -0.00031 -0.00044 2.09611 A22 2.08285 0.00006 0.00047 0.00018 0.00065 2.08350 A23 2.10048 -0.00004 -0.00031 -0.00023 -0.00054 2.09994 A24 2.09978 -0.00002 -0.00017 0.00006 -0.00011 2.09967 A25 2.10323 -0.00008 -0.00071 -0.00015 -0.00087 2.10236 A26 2.09366 0.00005 0.00028 0.00001 0.00029 2.09395 A27 2.08626 0.00003 0.00043 0.00014 0.00057 2.08682 A28 2.11147 -0.00009 -0.00024 -0.00018 -0.00042 2.11105 A29 2.09280 -0.00013 -0.00062 -0.00115 -0.00177 2.09103 A30 2.07843 0.00021 0.00089 0.00128 0.00217 2.08061 D1 -0.36759 0.00013 0.01127 -0.00382 0.00745 -0.36014 D2 2.73386 0.00023 0.01570 0.00119 0.01688 2.75074 D3 1.75165 -0.00005 0.00627 -0.00350 0.00278 1.75443 D4 -1.43008 0.00006 0.01070 0.00150 0.01221 -1.41787 D5 -2.46947 -0.00015 0.00517 -0.00414 0.00103 -2.46844 D6 0.63198 -0.00004 0.00960 0.00087 0.01046 0.64244 D7 -0.04885 0.00022 0.01674 0.00026 0.01700 -0.03185 D8 3.06097 0.00011 0.00375 0.00479 0.00854 3.06950 D9 3.13323 0.00011 0.01231 -0.00478 0.00752 3.14075 D10 -0.04014 0.00001 -0.00068 -0.00025 -0.00094 -0.04108 D11 2.64591 -0.00027 -0.01308 -0.04017 -0.05325 2.59266 D12 -0.53135 -0.00022 -0.01379 -0.03687 -0.05066 -0.58201 D13 -0.46452 -0.00017 -0.00035 -0.04462 -0.04497 -0.50949 D14 2.64140 -0.00012 -0.00105 -0.04131 -0.04237 2.59903 D15 3.13920 0.00002 0.00059 0.00153 0.00212 3.14132 D16 -0.01063 0.00001 -0.00142 0.00255 0.00114 -0.00949 D17 0.03099 -0.00001 0.00132 -0.00148 -0.00016 0.03084 D18 -3.11884 -0.00001 -0.00068 -0.00046 -0.00114 -3.11998 D19 -3.13062 -0.00006 0.00015 -0.00328 -0.00312 -3.13374 D20 -0.02294 -0.00010 0.00155 -0.00502 -0.00347 -0.02641 D21 -0.02444 -0.00001 -0.00055 0.00004 -0.00051 -0.02495 D22 3.08324 -0.00004 0.00085 -0.00170 -0.00086 3.08238 D23 -0.01551 0.00001 -0.00153 0.00185 0.00032 -0.01520 D24 3.13107 0.00002 -0.00077 0.00115 0.00038 3.13144 D25 3.13437 0.00002 0.00048 0.00082 0.00130 3.13567 D26 -0.00224 0.00003 0.00124 0.00012 0.00137 -0.00087 D27 -0.00735 -0.00000 0.00094 -0.00072 0.00022 -0.00713 D28 -3.13534 0.00000 0.00171 -0.00168 0.00003 -3.13531 D29 3.12924 -0.00001 0.00017 -0.00002 0.00016 3.12940 D30 0.00125 -0.00001 0.00094 -0.00098 -0.00003 0.00121 D31 0.01375 -0.00001 -0.00017 -0.00070 -0.00087 0.01288 D32 -3.11717 0.00000 0.00003 -0.00018 -0.00014 -3.11732 D33 -3.14144 -0.00002 -0.00094 0.00025 -0.00068 3.14107 D34 0.01083 -0.00000 -0.00074 0.00078 0.00004 0.01087 D35 0.00254 0.00002 -0.00003 0.00104 0.00101 0.00355 D36 -3.10541 0.00005 -0.00138 0.00281 0.00143 -3.10398 D37 3.13351 0.00000 -0.00023 0.00052 0.00028 3.13379 D38 0.02555 0.00004 -0.00158 0.00229 0.00071 0.02626 Item Value Threshold Converged? Maximum Force 0.002878 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.113056 0.001800 NO RMS Displacement 0.031018 0.001200 NO Predicted change in Energy=-7.268495D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175507 0.342473 0.092401 2 6 0 0.005546 -0.115149 1.511113 3 6 0 0.944822 -0.319903 2.442756 4 6 0 2.408337 -0.192815 2.340794 5 6 0 3.129455 0.198663 3.478915 6 6 0 4.510392 0.336013 3.446903 7 6 0 5.211960 0.066827 2.275341 8 6 0 4.517170 -0.347996 1.143989 9 6 0 3.133562 -0.478648 1.175289 10 1 0 2.617167 -0.836257 0.294941 11 1 0 5.055993 -0.581959 0.233083 12 1 0 6.290396 0.167339 2.248297 13 1 0 5.041129 0.649029 4.338494 14 1 0 2.591245 0.405185 4.397655 15 1 0 0.591847 -0.587744 3.435512 16 1 0 -1.023062 -0.274423 1.823403 17 1 0 1.125426 0.852893 -0.069446 18 1 0 0.123580 -0.497993 -0.610041 19 1 0 -0.632035 1.027166 -0.180960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500350 0.000000 3 C 2.560226 1.338701 0.000000 4 C 3.213617 2.543188 1.472557 0.000000 5 C 4.496107 3.705339 2.472885 1.403064 0.000000 6 C 5.481237 4.923867 3.761892 2.433469 1.388119 7 C 5.496096 5.265350 4.287897 2.816381 2.408899 8 C 4.520246 4.532521 3.801218 2.429733 2.770644 9 C 3.255300 3.166922 2.534217 1.402161 2.401138 10 H 2.718847 2.969787 2.770644 2.154795 3.386915 11 H 4.969257 5.230516 4.674726 3.406459 3.854393 12 H 6.486173 6.334240 5.371256 3.899828 3.392190 13 H 6.465104 5.825388 4.616534 3.410440 2.143875 14 H 4.937099 3.910079 2.656708 2.149823 1.084622 15 H 3.495001 2.066496 1.087150 2.157316 2.657024 16 H 2.193968 1.086704 2.063549 3.471145 4.495324 17 H 1.090445 2.165504 2.778349 2.923803 4.127350 18 H 1.096587 2.158656 3.166341 3.744418 5.122517 19 H 1.093460 2.138809 3.344392 4.134181 5.313183 6 7 8 9 10 6 C 0.000000 7 C 1.391839 0.000000 8 C 2.402359 1.390960 0.000000 9 C 2.778411 2.414001 1.390116 0.000000 10 H 3.859195 3.386813 2.137591 1.081462 0.000000 11 H 3.386590 2.148504 1.083891 2.143401 2.452829 12 H 2.152562 1.083448 2.151604 3.396212 4.279652 13 H 1.083788 2.150521 3.387249 3.862168 4.942873 14 H 2.142858 3.389225 3.855232 3.385102 4.286504 15 H 4.025972 4.808316 4.551562 3.403061 3.745246 16 H 5.798922 6.260687 5.582220 4.211802 3.987871 17 H 4.908144 4.776577 3.797168 2.712006 2.282827 18 H 6.033115 5.876739 4.733154 3.499680 2.674208 19 H 6.331164 6.411548 5.491891 4.276284 3.775730 11 12 13 14 15 11 H 0.000000 12 H 2.479171 0.000000 13 H 4.286018 2.482261 0.000000 14 H 4.938937 4.284861 2.462700 0.000000 15 H 5.494014 5.869676 4.705432 2.430889 0.000000 16 H 6.291153 7.339098 6.629695 4.489082 2.303258 17 H 4.195198 5.702530 5.899511 4.722718 3.826862 18 H 5.004658 6.829523 7.070074 5.655274 4.073552 19 H 5.925739 7.386518 7.263143 5.633837 4.145442 16 17 18 19 16 H 0.000000 17 H 3.077290 0.000000 18 H 2.699337 1.766588 0.000000 19 H 2.421674 1.769597 1.755327 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 2.891723 0.881117 -0.474802 2 6 0 2.578081 -0.471418 0.093818 3 6 0 1.381724 -1.014775 0.349973 4 6 0 0.036747 -0.438338 0.185109 5 6 0 -1.027243 -1.295956 -0.132703 6 6 0 -2.318006 -0.813690 -0.300712 7 6 0 -2.583528 0.542728 -0.136876 8 6 0 -1.546463 1.404672 0.204181 9 6 0 -0.252986 0.921648 0.365516 10 1 0 0.531374 1.603251 0.665111 11 1 0 -1.746486 2.459030 0.356294 12 1 0 -3.590814 0.921806 -0.261509 13 1 0 -3.119371 -1.497503 -0.555291 14 1 0 -0.830258 -2.355287 -0.256872 15 1 0 1.382358 -2.043863 0.700504 16 1 0 3.442980 -1.096901 0.297894 17 1 0 2.048194 1.311144 -1.015731 18 1 0 3.181884 1.589751 0.310148 19 1 0 3.739850 0.812640 -1.161567 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8215428 1.0724621 0.8733550 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.2328005057 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= 303 RedAO= T EigKep= 2.04D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273136/Gau-57135.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000527 -0.000413 -0.001558 Ang= 0.19 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -349.065480494 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0046 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 0.000072869 0.000071774 0.000057131 2 6 0.000309020 -0.000107429 -0.000138078 3 6 -0.000106284 0.000053547 -0.000045701 4 6 -0.000029715 0.000167358 -0.000051550 5 6 -0.000018647 0.000028450 0.000020828 6 6 0.000004063 0.000003402 -0.000008447 7 6 0.000003671 0.000017895 -0.000001490 8 6 -0.000002684 -0.000048060 0.000012936 9 6 -0.000003261 0.000002875 0.000041505 10 1 -0.000101565 -0.000096054 -0.000046075 11 1 -0.000007654 0.000013481 -0.000008992 12 1 -0.000002811 0.000005136 -0.000002195 13 1 -0.000002338 -0.000019622 0.000007684 14 1 0.000008431 0.000004906 -0.000005125 15 1 -0.000032829 -0.000031776 -0.000010961 16 1 -0.000053139 -0.000072644 -0.000059035 17 1 -0.000172223 -0.000081877 -0.000011527 18 1 -0.000100839 0.000210753 0.000193019 19 1 0.000235933 -0.000122115 0.000056072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309020 RMS 0.000087090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000356546 RMS 0.000096706 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 4 5 6 7 DE= -8.14D-05 DEPred=-7.27D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 9.8109D-01 3.1072D-01 Trust test= 1.12D+00 RLast= 1.04D-01 DXMaxT set to 5.83D-01 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00531 0.00707 0.01648 0.01801 0.02058 Eigenvalues --- 0.02082 0.02130 0.02174 0.02194 0.02209 Eigenvalues --- 0.02218 0.02230 0.02233 0.03335 0.06949 Eigenvalues --- 0.07231 0.14843 0.15879 0.15998 0.15999 Eigenvalues --- 0.15999 0.15999 0.16003 0.16003 0.16056 Eigenvalues --- 0.16171 0.19167 0.21732 0.21999 0.22013 Eigenvalues --- 0.23404 0.24678 0.30752 0.31210 0.32480 Eigenvalues --- 0.34993 0.35064 0.35217 0.35451 0.35505 Eigenvalues --- 0.35532 0.35589 0.36022 0.41644 0.42191 Eigenvalues --- 0.43502 0.45595 0.46314 0.47236 0.47651 Eigenvalues --- 0.57014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-1.42706773D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38163 -0.38163 Iteration 1 RMS(Cart)= 0.01492672 RMS(Int)= 0.00005759 Iteration 2 RMS(Cart)= 0.00011296 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83525 -0.00025 0.00000 -0.00057 -0.00057 2.83468 R2 2.06064 -0.00019 0.00304 -0.00268 0.00036 2.06100 R3 2.07225 -0.00028 0.00363 -0.00375 -0.00012 2.07213 R4 2.06634 -0.00026 0.00292 -0.00308 -0.00016 2.06618 R5 2.52978 -0.00029 -0.00007 -0.00061 -0.00068 2.52910 R6 2.05357 0.00004 0.00003 0.00006 0.00009 2.05366 R7 2.78273 -0.00014 0.00069 -0.00069 -0.00001 2.78272 R8 2.05442 0.00001 0.00002 0.00002 0.00004 2.05446 R9 2.65141 -0.00001 -0.00031 0.00007 -0.00024 2.65117 R10 2.64970 -0.00006 -0.00038 -0.00005 -0.00044 2.64926 R11 2.62317 0.00001 0.00006 0.00000 0.00007 2.62323 R12 2.04964 -0.00001 -0.00001 -0.00000 -0.00001 2.04963 R13 2.63019 0.00003 0.00013 0.00004 0.00017 2.63036 R14 2.04806 -0.00000 0.00001 -0.00001 0.00000 2.04807 R15 2.62853 0.00002 -0.00008 0.00007 -0.00000 2.62853 R16 2.04742 -0.00000 0.00002 -0.00001 0.00000 2.04742 R17 2.62694 -0.00002 0.00024 -0.00016 0.00009 2.62703 R18 2.04826 0.00000 -0.00000 0.00001 0.00001 2.04826 R19 2.04367 0.00012 0.00047 0.00010 0.00058 2.04424 A1 1.96254 0.00007 -0.00018 -0.00028 -0.00046 1.96208 A2 1.94613 -0.00005 -0.00140 0.00125 -0.00015 1.94598 A3 1.92167 0.00002 0.00047 -0.00023 0.00024 1.92191 A4 1.88066 0.00003 -0.00049 0.00068 0.00018 1.88085 A5 1.88929 -0.00005 0.00176 -0.00127 0.00049 1.88979 A6 1.85960 -0.00002 -0.00008 -0.00020 -0.00028 1.85933 A7 2.24623 -0.00011 -0.00134 -0.00116 -0.00250 2.24372 A8 2.00828 0.00000 0.00029 0.00068 0.00097 2.00925 A9 2.02830 0.00011 0.00114 0.00034 0.00148 2.02978 A10 2.26002 -0.00036 -0.00314 -0.00147 -0.00461 2.25541 A11 2.03240 0.00014 0.00158 0.00042 0.00199 2.03439 A12 1.99016 0.00021 0.00147 0.00111 0.00257 1.99273 A13 2.06999 0.00020 0.00147 0.00070 0.00216 2.07215 A14 2.15796 -0.00027 -0.00216 -0.00085 -0.00301 2.15495 A15 2.05478 0.00008 0.00072 0.00010 0.00082 2.05560 A16 2.11788 -0.00006 -0.00056 -0.00011 -0.00067 2.11721 A17 2.07739 0.00004 0.00033 0.00005 0.00037 2.07776 A18 2.08788 0.00002 0.00024 0.00006 0.00030 2.08818 A19 2.09639 0.00000 0.00009 -0.00000 0.00009 2.09648 A20 2.09068 -0.00001 0.00008 -0.00008 0.00000 2.09068 A21 2.09611 0.00000 -0.00017 0.00008 -0.00009 2.09602 A22 2.08350 0.00001 0.00025 0.00000 0.00025 2.08375 A23 2.09994 -0.00000 -0.00021 0.00005 -0.00016 2.09978 A24 2.09967 -0.00001 -0.00004 -0.00006 -0.00010 2.09957 A25 2.10236 -0.00002 -0.00033 0.00001 -0.00032 2.10204 A26 2.09395 0.00002 0.00011 0.00004 0.00015 2.09409 A27 2.08682 0.00000 0.00022 -0.00004 0.00018 2.08700 A28 2.11105 -0.00001 -0.00016 -0.00003 -0.00019 2.11086 A29 2.09103 -0.00006 -0.00068 -0.00028 -0.00095 2.09007 A30 2.08061 0.00007 0.00083 0.00028 0.00111 2.08172 D1 -0.36014 0.00006 0.00284 0.00633 0.00917 -0.35097 D2 2.75074 0.00001 0.00644 0.00054 0.00699 2.75772 D3 1.75443 0.00011 0.00106 0.00791 0.00897 1.76341 D4 -1.41787 0.00006 0.00466 0.00213 0.00679 -1.41108 D5 -2.46844 0.00006 0.00039 0.00829 0.00869 -2.45975 D6 0.64244 0.00001 0.00399 0.00251 0.00650 0.64894 D7 -0.03185 -0.00009 0.00649 -0.00690 -0.00041 -0.03225 D8 3.06950 -0.00008 0.00326 -0.00498 -0.00172 3.06779 D9 3.14075 -0.00004 0.00287 -0.00106 0.00181 -3.14062 D10 -0.04108 -0.00003 -0.00036 0.00086 0.00050 -0.04058 D11 2.59266 -0.00007 -0.02032 0.00130 -0.01902 2.57364 D12 -0.58201 -0.00010 -0.01933 -0.00074 -0.02008 -0.60208 D13 -0.50949 -0.00007 -0.01716 -0.00057 -0.01773 -0.52722 D14 2.59903 -0.00010 -0.01617 -0.00261 -0.01878 2.58025 D15 3.14132 -0.00001 0.00081 -0.00129 -0.00047 3.14085 D16 -0.00949 -0.00002 0.00044 -0.00104 -0.00060 -0.01009 D17 0.03084 0.00002 -0.00006 0.00065 0.00059 0.03143 D18 -3.11998 0.00001 -0.00044 0.00090 0.00047 -3.11951 D19 -3.13374 0.00001 -0.00119 0.00170 0.00051 -3.13323 D20 -0.02641 -0.00002 -0.00133 0.00095 -0.00038 -0.02679 D21 -0.02495 -0.00001 -0.00019 -0.00031 -0.00051 -0.02546 D22 3.08238 -0.00004 -0.00033 -0.00107 -0.00140 3.08098 D23 -0.01520 -0.00000 0.00012 -0.00019 -0.00007 -0.01526 D24 3.13144 0.00000 0.00014 -0.00004 0.00011 3.13155 D25 3.13567 0.00000 0.00050 -0.00044 0.00006 3.13573 D26 -0.00087 0.00001 0.00052 -0.00029 0.00023 -0.00064 D27 -0.00713 -0.00001 0.00008 -0.00062 -0.00054 -0.00767 D28 -3.13531 -0.00000 0.00001 -0.00019 -0.00018 -3.13550 D29 3.12940 -0.00002 0.00006 -0.00077 -0.00071 3.12869 D30 0.00121 -0.00001 -0.00001 -0.00034 -0.00035 0.00086 D31 0.01288 0.00002 -0.00033 0.00096 0.00063 0.01351 D32 -3.11732 0.00001 -0.00005 0.00036 0.00031 -3.11701 D33 3.14107 0.00000 -0.00026 0.00053 0.00027 3.14133 D34 0.01087 -0.00000 0.00002 -0.00007 -0.00005 0.01081 D35 0.00355 -0.00000 0.00038 -0.00049 -0.00011 0.00344 D36 -3.10398 0.00003 0.00055 0.00027 0.00082 -3.10317 D37 3.13379 0.00000 0.00011 0.00011 0.00022 3.13401 D38 0.02626 0.00003 0.00027 0.00087 0.00114 0.02740 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.047004 0.001800 NO RMS Displacement 0.014929 0.001200 NO Predicted change in Energy=-7.148786D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184721 0.354015 0.098975 2 6 0 0.006979 -0.120804 1.510748 3 6 0 0.943006 -0.333603 2.443340 4 6 0 2.405933 -0.199500 2.341971 5 6 0 3.126201 0.204455 3.476107 6 6 0 4.506536 0.347309 3.440886 7 6 0 5.207671 0.071261 2.270556 8 6 0 4.513463 -0.356580 1.143707 9 6 0 3.130405 -0.492665 1.178097 10 1 0 2.613188 -0.861011 0.302296 11 1 0 5.052156 -0.596138 0.234176 12 1 0 6.285619 0.176290 2.241270 13 1 0 5.037271 0.669851 4.329079 14 1 0 2.588186 0.416393 4.393720 15 1 0 0.588978 -0.612617 3.432664 16 1 0 -1.023036 -0.284335 1.816289 17 1 0 1.138711 0.860397 -0.052554 18 1 0 0.130044 -0.476984 -0.614334 19 1 0 -0.617598 1.046966 -0.168555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500050 0.000000 3 C 2.558098 1.338342 0.000000 4 C 3.204870 2.540100 1.472554 0.000000 5 C 4.481038 3.701078 2.474359 1.402937 0.000000 6 C 5.463195 4.918392 3.762643 2.432930 1.388154 7 C 5.479575 5.259410 4.287323 2.815696 2.409069 8 C 4.509370 4.527550 3.799702 2.429443 2.771164 9 C 3.249374 3.163026 2.531967 1.401930 2.401426 10 H 2.723065 2.966579 2.766178 2.154257 3.386957 11 H 4.961149 5.225839 4.672734 3.406261 3.854916 12 H 6.468537 6.327974 5.370692 3.899144 3.392277 13 H 6.445213 5.819962 4.618001 3.410031 2.143908 14 H 4.921928 3.906755 2.659529 2.149934 1.084616 15 H 3.494465 2.067453 1.087173 2.159075 2.665895 16 H 2.194387 1.086751 2.064205 3.470068 4.495562 17 H 1.090633 2.165060 2.773702 2.909120 4.102661 18 H 1.096522 2.158237 3.167150 3.741178 5.115959 19 H 1.093375 2.138654 3.341175 4.122882 5.292393 6 7 8 9 10 6 C 0.000000 7 C 1.391928 0.000000 8 C 2.402611 1.390957 0.000000 9 C 2.778400 2.413817 1.390162 0.000000 10 H 3.859475 3.387406 2.138566 1.081766 0.000000 11 H 3.386855 2.148593 1.083893 2.143553 2.454254 12 H 2.152548 1.083449 2.151542 3.396058 4.280462 13 H 1.083790 2.150549 3.387408 3.862159 4.943146 14 H 2.143066 3.389490 3.855745 3.385354 4.286273 15 H 4.033458 4.811497 4.550435 3.399458 3.736085 16 H 5.797797 6.257357 5.577671 4.207347 3.980811 17 H 4.879511 4.751422 3.781670 2.704094 2.294177 18 H 6.023119 5.865617 4.724359 3.495029 2.674639 19 H 6.306690 6.390229 5.479029 4.269832 3.781542 11 12 13 14 15 11 H 0.000000 12 H 2.479214 0.000000 13 H 4.286162 2.482121 0.000000 14 H 4.939451 4.285056 2.463014 0.000000 15 H 5.490952 5.873118 4.715463 2.445266 0.000000 16 H 6.285560 7.335477 6.629623 4.491670 2.306301 17 H 4.185542 5.676292 5.868031 4.697602 3.823443 18 H 4.996134 6.817063 7.059281 5.649885 4.075195 19 H 5.916764 7.363406 7.235225 5.611509 4.144734 16 17 18 19 16 H 0.000000 17 H 3.078333 0.000000 18 H 2.697154 1.766804 0.000000 19 H 2.424118 1.769996 1.755025 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 2.877858 0.881238 -0.491229 2 6 0 2.576801 -0.465771 0.096206 3 6 0 1.384404 -1.012103 0.362421 4 6 0 0.038616 -0.439423 0.191229 5 6 0 -1.022225 -1.296758 -0.137138 6 6 0 -2.312352 -0.814477 -0.310201 7 6 0 -2.579910 0.540963 -0.140905 8 6 0 -1.545894 1.402075 0.211315 9 6 0 -0.252972 0.919121 0.377620 10 1 0 0.529889 1.598728 0.686623 11 1 0 -1.747807 2.455413 0.367953 12 1 0 -3.586769 0.919790 -0.269685 13 1 0 -3.111768 -1.497520 -0.572852 14 1 0 -0.823455 -2.355234 -0.265628 15 1 0 1.389313 -2.036961 0.725171 16 1 0 3.446551 -1.083345 0.303966 17 1 0 2.025819 1.301163 -1.027115 18 1 0 3.173789 1.599893 0.282283 19 1 0 3.718478 0.808879 -1.186635 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8097924 1.0752763 0.8768546 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.4058717143 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= 303 RedAO= T EigKep= 2.06D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273136/Gau-57135.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000303 -0.000271 -0.000736 Ang= 0.10 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -349.065489863 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0046 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 0.000116931 0.000094218 -0.000107262 2 6 0.000103484 -0.000038237 -0.000103895 3 6 -0.000093899 0.000163663 0.000107640 4 6 0.000051185 -0.000026476 0.000044034 5 6 -0.000023216 -0.000001049 -0.000032257 6 6 0.000029297 0.000002108 -0.000028816 7 6 -0.000000596 -0.000002487 0.000027407 8 6 -0.000016005 0.000000086 -0.000013905 9 6 0.000070285 -0.000062308 -0.000004695 10 1 0.000038945 -0.000007285 0.000046616 11 1 0.000002798 0.000005209 0.000000892 12 1 -0.000000314 0.000000338 0.000000909 13 1 0.000000298 -0.000003507 0.000000902 14 1 0.000004085 0.000004912 -0.000004865 15 1 -0.000007467 -0.000008520 -0.000021728 16 1 -0.000024539 -0.000124761 -0.000081948 17 1 -0.000326805 -0.000140546 -0.000028824 18 1 -0.000097443 0.000200860 0.000153142 19 1 0.000172977 -0.000056218 0.000046653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326805 RMS 0.000082299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000347742 RMS 0.000084288 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 4 5 6 7 8 DE= -9.37D-06 DEPred=-7.15D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 4.34D-02 DXNew= 9.8109D-01 1.3023D-01 Trust test= 1.31D+00 RLast= 4.34D-02 DXMaxT set to 5.83D-01 ITU= 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00277 0.00736 0.01639 0.01797 0.02056 Eigenvalues --- 0.02089 0.02131 0.02187 0.02200 0.02211 Eigenvalues --- 0.02222 0.02233 0.02239 0.03212 0.06924 Eigenvalues --- 0.07197 0.15047 0.15924 0.15995 0.15999 Eigenvalues --- 0.15999 0.16000 0.16003 0.16021 0.16063 Eigenvalues --- 0.16204 0.21570 0.21994 0.21999 0.23016 Eigenvalues --- 0.23995 0.25126 0.30764 0.31193 0.32700 Eigenvalues --- 0.34785 0.35026 0.35080 0.35450 0.35505 Eigenvalues --- 0.35532 0.35589 0.36004 0.41674 0.42192 Eigenvalues --- 0.45315 0.46091 0.47231 0.47414 0.48963 Eigenvalues --- 0.59199 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-9.13403969D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68110 -0.55558 -0.12551 Iteration 1 RMS(Cart)= 0.01202855 RMS(Int)= 0.00004360 Iteration 2 RMS(Cart)= 0.00007583 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83468 -0.00005 -0.00039 0.00001 -0.00038 2.83430 R2 2.06100 -0.00035 0.00124 -0.00105 0.00019 2.06119 R3 2.07213 -0.00025 0.00111 -0.00075 0.00036 2.07249 R4 2.06618 -0.00017 0.00085 -0.00041 0.00044 2.06662 R5 2.52910 0.00011 -0.00049 0.00031 -0.00017 2.52893 R6 2.05366 0.00002 0.00007 0.00003 0.00010 2.05377 R7 2.78272 0.00015 0.00022 0.00024 0.00046 2.78318 R8 2.05446 -0.00001 0.00004 -0.00004 -0.00000 2.05446 R9 2.65117 -0.00002 -0.00026 0.00006 -0.00021 2.65096 R10 2.64926 0.00005 -0.00042 0.00022 -0.00020 2.64906 R11 2.62323 0.00003 0.00007 0.00002 0.00009 2.62332 R12 2.04963 -0.00001 -0.00001 -0.00001 -0.00002 2.04961 R13 2.63036 -0.00004 0.00016 -0.00011 0.00005 2.63041 R14 2.04807 -0.00000 0.00001 -0.00000 0.00000 2.04807 R15 2.62853 -0.00001 -0.00003 0.00001 -0.00002 2.62850 R16 2.04742 -0.00000 0.00001 -0.00001 0.00000 2.04742 R17 2.62703 -0.00001 0.00014 -0.00008 0.00006 2.62708 R18 2.04826 -0.00000 0.00000 0.00000 0.00000 2.04827 R19 2.04424 -0.00005 0.00055 -0.00026 0.00029 2.04453 A1 1.96208 0.00013 -0.00037 0.00092 0.00054 1.96262 A2 1.94598 -0.00002 -0.00056 0.00007 -0.00049 1.94549 A3 1.92191 -0.00002 0.00032 -0.00038 -0.00006 1.92185 A4 1.88085 -0.00000 -0.00004 0.00034 0.00030 1.88115 A5 1.88979 -0.00008 0.00091 -0.00078 0.00014 1.88992 A6 1.85933 -0.00003 -0.00022 -0.00024 -0.00046 1.85887 A7 2.24372 0.00032 -0.00214 0.00188 -0.00027 2.24345 A8 2.00925 -0.00021 0.00076 -0.00114 -0.00039 2.00886 A9 2.02978 -0.00011 0.00138 -0.00076 0.00063 2.03041 A10 2.25541 0.00025 -0.00417 0.00219 -0.00198 2.25343 A11 2.03439 -0.00014 0.00188 -0.00111 0.00077 2.03516 A12 1.99273 -0.00011 0.00224 -0.00103 0.00120 1.99394 A13 2.07215 -0.00004 0.00196 -0.00068 0.00127 2.07343 A14 2.15495 0.00010 -0.00276 0.00113 -0.00163 2.15332 A15 2.05560 -0.00006 0.00079 -0.00046 0.00033 2.05593 A16 2.11721 0.00003 -0.00064 0.00030 -0.00034 2.11687 A17 2.07776 -0.00001 0.00036 -0.00015 0.00021 2.07797 A18 2.08818 -0.00002 0.00028 -0.00015 0.00013 2.08830 A19 2.09648 0.00001 0.00009 0.00001 0.00010 2.09658 A20 2.09068 -0.00001 0.00003 -0.00004 -0.00002 2.09066 A21 2.09602 -0.00001 -0.00012 0.00003 -0.00008 2.09594 A22 2.08375 -0.00001 0.00025 -0.00015 0.00011 2.08386 A23 2.09978 0.00001 -0.00017 0.00010 -0.00007 2.09971 A24 2.09957 0.00001 -0.00008 0.00005 -0.00004 2.09953 A25 2.10204 0.00000 -0.00033 0.00010 -0.00023 2.10181 A26 2.09409 -0.00000 0.00014 -0.00005 0.00008 2.09418 A27 2.08700 0.00000 0.00019 -0.00004 0.00015 2.08715 A28 2.11086 0.00003 -0.00018 0.00020 0.00002 2.11088 A29 2.09007 -0.00000 -0.00087 0.00025 -0.00062 2.08945 A30 2.08172 -0.00003 0.00103 -0.00044 0.00059 2.08231 D1 -0.35097 0.00003 0.00718 0.00522 0.01240 -0.33857 D2 2.75772 0.00001 0.00688 0.00432 0.01120 2.76892 D3 1.76341 0.00011 0.00646 0.00636 0.01282 1.77623 D4 -1.41108 0.00009 0.00615 0.00546 0.01162 -1.39946 D5 -2.45975 0.00005 0.00605 0.00586 0.01191 -2.44785 D6 0.64894 0.00004 0.00574 0.00496 0.01070 0.65965 D7 -0.03225 -0.00010 0.00186 -0.00352 -0.00166 -0.03391 D8 3.06779 -0.00007 -0.00010 -0.00191 -0.00200 3.06578 D9 -3.14062 -0.00008 0.00218 -0.00261 -0.00043 -3.14105 D10 -0.04058 -0.00005 0.00022 -0.00100 -0.00077 -0.04136 D11 2.57364 -0.00005 -0.01964 0.00404 -0.01560 2.55803 D12 -0.60208 -0.00007 -0.02003 0.00346 -0.01657 -0.61866 D13 -0.52722 -0.00007 -0.01772 0.00246 -0.01526 -0.54248 D14 2.58025 -0.00009 -0.01811 0.00188 -0.01623 2.56402 D15 3.14085 -0.00000 -0.00006 -0.00033 -0.00039 3.14046 D16 -0.01009 -0.00001 -0.00027 -0.00051 -0.00077 -0.01087 D17 0.03143 0.00001 0.00038 0.00018 0.00057 0.03200 D18 -3.11951 0.00000 0.00018 0.00001 0.00018 -3.11933 D19 -3.13323 0.00001 -0.00005 0.00034 0.00029 -3.13294 D20 -0.02679 -0.00000 -0.00069 0.00051 -0.00018 -0.02697 D21 -0.02546 -0.00001 -0.00041 -0.00024 -0.00065 -0.02611 D22 3.08098 -0.00002 -0.00106 -0.00007 -0.00113 3.07985 D23 -0.01526 -0.00000 -0.00001 -0.00016 -0.00016 -0.01543 D24 3.13155 -0.00000 0.00012 -0.00007 0.00004 3.13159 D25 3.13573 0.00000 0.00020 0.00002 0.00022 3.13595 D26 -0.00064 0.00000 0.00033 0.00010 0.00043 -0.00021 D27 -0.00767 -0.00000 -0.00034 0.00017 -0.00017 -0.00784 D28 -3.13550 0.00000 -0.00012 0.00005 -0.00007 -3.13556 D29 3.12869 -0.00000 -0.00047 0.00009 -0.00038 3.12831 D30 0.00086 -0.00000 -0.00025 -0.00003 -0.00028 0.00059 D31 0.01351 -0.00000 0.00032 -0.00023 0.00009 0.01360 D32 -3.11701 0.00000 0.00019 -0.00010 0.00009 -3.11692 D33 3.14133 -0.00000 0.00010 -0.00011 -0.00001 3.14132 D34 0.01081 0.00000 -0.00003 0.00002 -0.00001 0.01080 D35 0.00344 0.00001 0.00005 0.00027 0.00033 0.00377 D36 -3.10317 0.00002 0.00074 0.00009 0.00083 -3.10234 D37 3.13401 0.00000 0.00018 0.00014 0.00033 3.13434 D38 0.02740 0.00001 0.00086 -0.00004 0.00082 0.02822 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.039558 0.001800 NO RMS Displacement 0.012032 0.001200 NO Predicted change in Energy=-4.401824D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187468 0.364145 0.103419 2 6 0 0.008052 -0.125378 1.509735 3 6 0 0.942793 -0.344204 2.442092 4 6 0 2.405556 -0.204887 2.341853 5 6 0 3.124039 0.209504 3.473218 6 6 0 4.503948 0.356599 3.436942 7 6 0 5.206133 0.074316 2.268701 8 6 0 4.513621 -0.364223 1.144940 9 6 0 3.130993 -0.504644 1.180390 10 1 0 2.614444 -0.881944 0.307823 11 1 0 5.053236 -0.608717 0.237268 12 1 0 6.283727 0.182755 2.238801 13 1 0 5.033618 0.687171 4.322818 14 1 0 2.585184 0.426557 4.389130 15 1 0 0.588373 -0.632529 3.428601 16 1 0 -1.022367 -0.294276 1.811157 17 1 0 1.145300 0.864547 -0.044421 18 1 0 0.124343 -0.458533 -0.619074 19 1 0 -0.610026 1.066441 -0.154955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499848 0.000000 3 C 2.557667 1.338251 0.000000 4 C 3.202233 2.539048 1.472798 0.000000 5 C 4.472460 3.698214 2.475409 1.402827 0.000000 6 C 5.453845 4.915232 3.763334 2.432640 1.388201 7 C 5.473522 5.256990 4.287341 2.815410 2.409201 8 C 4.508978 4.526618 3.799187 2.429388 2.771458 9 C 3.252536 3.163079 2.530979 1.401824 2.401482 10 H 2.735824 2.968209 2.763818 2.153908 3.386838 11 H 4.963877 5.225578 4.671933 3.406254 3.855212 12 H 6.461975 6.325391 5.370716 3.898858 3.392363 13 H 6.433726 5.816354 4.619060 3.409794 2.143940 14 H 4.911237 3.903480 2.661293 2.149961 1.084607 15 H 3.494412 2.067855 1.087173 2.160105 2.672193 16 H 2.193989 1.086806 2.064564 3.469912 4.495434 17 H 1.090734 2.165337 2.772154 2.902798 4.088798 18 H 1.096713 2.157856 3.170752 3.746379 5.117744 19 H 1.093606 2.138608 3.338535 4.116316 5.276478 6 7 8 9 10 6 C 0.000000 7 C 1.391953 0.000000 8 C 2.402696 1.390945 0.000000 9 C 2.778268 2.413674 1.390193 0.000000 10 H 3.859482 3.387673 2.139082 1.081920 0.000000 11 H 3.386955 2.148635 1.083896 2.143672 2.455064 12 H 2.152527 1.083449 2.151509 3.395951 4.280875 13 H 1.083791 2.150523 3.387438 3.862028 4.943148 14 H 2.143178 3.389641 3.856031 3.385418 4.286035 15 H 4.038586 4.813388 4.549140 3.396428 3.729133 16 H 5.797153 6.256151 5.576370 4.206248 3.978915 17 H 4.863992 4.739764 3.777571 2.705147 2.309262 18 H 6.024670 5.869221 4.731427 3.504303 2.690542 19 H 6.289541 6.378568 5.476156 4.271613 3.795731 11 12 13 14 15 11 H 0.000000 12 H 2.479248 0.000000 13 H 4.286191 2.482002 0.000000 14 H 4.939740 4.285157 2.463157 0.000000 15 H 5.488186 5.875148 4.722440 2.455918 0.000000 16 H 6.284024 7.334129 6.629226 4.492212 2.307602 17 H 4.185907 5.664042 5.850064 4.682038 3.822733 18 H 5.004984 6.820315 7.059455 5.649887 4.077900 19 H 5.918829 7.350836 7.214223 5.591737 4.143010 16 17 18 19 16 H 0.000000 17 H 3.079744 0.000000 18 H 2.692201 1.767235 0.000000 19 H 2.426349 1.770353 1.755064 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 2.872134 0.879545 -0.504945 2 6 0 2.576512 -0.461066 0.099136 3 6 0 1.386249 -1.008104 0.372890 4 6 0 0.039422 -0.438878 0.196337 5 6 0 -1.018026 -1.296884 -0.140641 6 6 0 -2.308102 -0.815947 -0.318143 7 6 0 -2.578846 0.538348 -0.144604 8 6 0 -1.548236 1.399834 0.216522 9 6 0 -0.255371 0.918220 0.387360 10 1 0 0.525188 1.597204 0.703997 11 1 0 -1.752790 2.452154 0.376560 12 1 0 -3.585715 0.915925 -0.276936 13 1 0 -3.105113 -1.499228 -0.587411 14 1 0 -0.816726 -2.354435 -0.272689 15 1 0 1.393958 -2.029071 0.746403 16 1 0 3.448908 -1.073069 0.312501 17 1 0 2.014508 1.295854 -1.034913 18 1 0 3.178557 1.604976 0.258360 19 1 0 3.704814 0.799276 -1.209342 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8024445 1.0756255 0.8786390 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.4373866284 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= 303 RedAO= T EigKep= 2.08D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273136/Gau-57135.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000540 -0.000086 -0.000597 Ang= 0.09 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -349.065495333 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0046 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 0.000145943 0.000027175 -0.000331478 2 6 0.000038286 -0.000009797 -0.000010272 3 6 -0.000118993 0.000217208 0.000073940 4 6 0.000089972 -0.000102864 0.000042468 5 6 -0.000032836 0.000011538 -0.000049811 6 6 0.000037887 -0.000015569 -0.000019751 7 6 -0.000003722 0.000000681 0.000032747 8 6 -0.000024017 0.000007767 -0.000017705 9 6 0.000029271 -0.000051389 -0.000013077 10 1 0.000044876 0.000062377 0.000039613 11 1 0.000002819 -0.000003524 0.000006328 12 1 0.000000942 -0.000001091 0.000002469 13 1 -0.000001544 0.000008136 -0.000001750 14 1 0.000002040 0.000001156 0.000002234 15 1 0.000001512 -0.000021431 -0.000018142 16 1 -0.000001804 -0.000119377 -0.000048243 17 1 -0.000389239 -0.000201739 0.000003287 18 1 -0.000069450 0.000303801 0.000218326 19 1 0.000248060 -0.000113058 0.000088816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389239 RMS 0.000108945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000435468 RMS 0.000083966 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 4 5 6 7 8 9 DE= -5.47D-06 DEPred=-4.40D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.33D-02 DXNew= 9.8109D-01 1.2992D-01 Trust test= 1.24D+00 RLast= 4.33D-02 DXMaxT set to 5.83D-01 ITU= 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00160 0.00891 0.01652 0.01808 0.02055 Eigenvalues --- 0.02085 0.02135 0.02195 0.02206 0.02220 Eigenvalues --- 0.02231 0.02232 0.02294 0.03509 0.06929 Eigenvalues --- 0.07205 0.15270 0.15922 0.15990 0.15999 Eigenvalues --- 0.15999 0.16001 0.16004 0.16021 0.16094 Eigenvalues --- 0.16193 0.21715 0.21988 0.21999 0.23152 Eigenvalues --- 0.24005 0.25128 0.30757 0.31316 0.32813 Eigenvalues --- 0.35010 0.35074 0.35391 0.35451 0.35509 Eigenvalues --- 0.35532 0.35589 0.36024 0.41693 0.42012 Eigenvalues --- 0.43078 0.45646 0.46392 0.47241 0.47679 Eigenvalues --- 0.58387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-8.23428495D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.45337 2.17835 -1.75531 0.12359 Iteration 1 RMS(Cart)= 0.00906760 RMS(Int)= 0.00002630 Iteration 2 RMS(Cart)= 0.00004338 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83430 0.00001 -0.00072 0.00040 -0.00032 2.83399 R2 2.06119 -0.00044 -0.00051 0.00006 -0.00045 2.06074 R3 2.07249 -0.00037 -0.00157 0.00123 -0.00034 2.07214 R4 2.06662 -0.00027 -0.00145 0.00131 -0.00014 2.06648 R5 2.52893 0.00006 -0.00099 0.00090 -0.00009 2.52884 R6 2.05377 0.00001 0.00008 0.00001 0.00009 2.05386 R7 2.78318 0.00014 -0.00048 0.00080 0.00032 2.78350 R8 2.05446 -0.00001 0.00007 -0.00007 -0.00001 2.05445 R9 2.65096 -0.00002 -0.00018 0.00006 -0.00012 2.65084 R10 2.64906 0.00002 -0.00048 0.00039 -0.00009 2.64898 R11 2.62332 0.00002 0.00004 0.00003 0.00007 2.62339 R12 2.04961 0.00000 -0.00001 -0.00001 -0.00002 2.04959 R13 2.63041 -0.00004 0.00021 -0.00020 0.00001 2.63042 R14 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R15 2.62850 -0.00000 0.00003 -0.00004 -0.00001 2.62850 R16 2.04742 0.00000 -0.00000 0.00000 -0.00000 2.04742 R17 2.62708 -0.00001 0.00003 -0.00003 0.00001 2.62709 R18 2.04827 -0.00000 0.00001 -0.00000 0.00000 2.04827 R19 2.04453 -0.00008 0.00063 -0.00047 0.00015 2.04469 A1 1.96262 0.00008 -0.00099 0.00159 0.00060 1.96322 A2 1.94549 0.00003 0.00048 -0.00062 -0.00014 1.94535 A3 1.92185 -0.00003 0.00027 -0.00046 -0.00019 1.92166 A4 1.88115 -0.00001 0.00029 0.00009 0.00038 1.88153 A5 1.88992 -0.00005 0.00016 -0.00042 -0.00027 1.88966 A6 1.85887 -0.00002 -0.00018 -0.00026 -0.00044 1.85843 A7 2.24345 0.00020 -0.00350 0.00370 0.00020 2.24365 A8 2.00886 -0.00011 0.00170 -0.00221 -0.00052 2.00834 A9 2.03041 -0.00009 0.00170 -0.00143 0.00027 2.03068 A10 2.25343 0.00020 -0.00542 0.00443 -0.00099 2.25243 A11 2.03516 -0.00010 0.00232 -0.00203 0.00030 2.03545 A12 1.99394 -0.00010 0.00307 -0.00236 0.00071 1.99465 A13 2.07343 -0.00006 0.00236 -0.00153 0.00083 2.07425 A14 2.15332 0.00010 -0.00332 0.00235 -0.00097 2.15235 A15 2.05593 -0.00004 0.00092 -0.00081 0.00011 2.05604 A16 2.11687 0.00003 -0.00073 0.00056 -0.00017 2.11670 A17 2.07797 -0.00001 0.00039 -0.00027 0.00011 2.07809 A18 2.08830 -0.00002 0.00034 -0.00029 0.00005 2.08836 A19 2.09658 0.00000 0.00006 0.00002 0.00008 2.09665 A20 2.09066 -0.00000 -0.00001 -0.00001 -0.00003 2.09063 A21 2.09594 -0.00000 -0.00005 -0.00000 -0.00005 2.09589 A22 2.08386 -0.00001 0.00027 -0.00024 0.00003 2.08389 A23 2.09971 0.00000 -0.00015 0.00013 -0.00002 2.09969 A24 2.09953 0.00001 -0.00013 0.00011 -0.00002 2.09951 A25 2.10181 0.00001 -0.00029 0.00016 -0.00013 2.10168 A26 2.09418 -0.00001 0.00016 -0.00011 0.00005 2.09422 A27 2.08715 0.00000 0.00014 -0.00005 0.00009 2.08723 A28 2.11088 0.00002 -0.00026 0.00033 0.00007 2.11095 A29 2.08945 0.00001 -0.00100 0.00058 -0.00042 2.08903 A30 2.08231 -0.00003 0.00123 -0.00088 0.00034 2.08265 D1 -0.33857 0.00002 0.00727 0.00325 0.01052 -0.32805 D2 2.76892 0.00003 0.00319 0.00562 0.00882 2.77774 D3 1.77623 0.00009 0.00729 0.00405 0.01134 1.78757 D4 -1.39946 0.00009 0.00321 0.00642 0.00963 -1.38983 D5 -2.44785 0.00006 0.00754 0.00305 0.01059 -2.43726 D6 0.65965 0.00007 0.00346 0.00542 0.00889 0.66853 D7 -0.03391 -0.00004 -0.00186 -0.00119 -0.00305 -0.03696 D8 3.06578 0.00001 -0.00276 0.00027 -0.00250 3.06328 D9 -3.14105 -0.00004 0.00226 -0.00358 -0.00132 3.14082 D10 -0.04136 -0.00000 0.00135 -0.00212 -0.00076 -0.04212 D11 2.55803 0.00002 -0.01593 0.00529 -0.01064 2.54739 D12 -0.61866 0.00002 -0.01744 0.00577 -0.01167 -0.63032 D13 -0.54248 -0.00002 -0.01503 0.00386 -0.01117 -0.55365 D14 2.56402 -0.00002 -0.01654 0.00434 -0.01220 2.55182 D15 3.14046 -0.00000 -0.00082 0.00035 -0.00048 3.13998 D16 -0.01087 0.00000 -0.00070 -0.00005 -0.00075 -0.01162 D17 0.03200 -0.00001 0.00068 -0.00016 0.00051 0.03251 D18 -3.11933 -0.00001 0.00080 -0.00057 0.00024 -3.11909 D19 -3.13294 0.00000 0.00106 -0.00063 0.00042 -3.13252 D20 -0.02697 0.00002 -0.00009 0.00007 -0.00002 -0.02699 D21 -0.02611 0.00001 -0.00041 -0.00017 -0.00059 -0.02670 D22 3.07985 0.00002 -0.00156 0.00053 -0.00103 3.07883 D23 -0.01543 0.00000 -0.00006 -0.00008 -0.00014 -0.01557 D24 3.13159 -0.00000 0.00010 -0.00007 0.00003 3.13162 D25 3.13595 -0.00000 -0.00019 0.00032 0.00013 3.13608 D26 -0.00021 -0.00000 -0.00003 0.00033 0.00030 0.00009 D27 -0.00784 0.00000 -0.00082 0.00065 -0.00017 -0.00801 D28 -3.13556 -0.00000 -0.00026 0.00016 -0.00010 -3.13566 D29 3.12831 0.00001 -0.00098 0.00063 -0.00034 3.12796 D30 0.00059 0.00000 -0.00042 0.00015 -0.00028 0.00031 D31 0.01360 -0.00001 0.00108 -0.00099 0.00010 0.01370 D32 -3.11692 -0.00001 0.00047 -0.00039 0.00008 -3.11684 D33 3.14132 -0.00000 0.00053 -0.00050 0.00003 3.14135 D34 0.01080 0.00000 -0.00009 0.00010 0.00001 0.01081 D35 0.00377 0.00000 -0.00048 0.00076 0.00029 0.00406 D36 -3.10234 -0.00001 0.00070 0.00004 0.00074 -3.10160 D37 3.13434 0.00000 0.00014 0.00017 0.00031 3.13464 D38 0.02822 -0.00002 0.00132 -0.00056 0.00076 0.02898 Item Value Threshold Converged? Maximum Force 0.000435 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.029599 0.001800 NO RMS Displacement 0.009071 0.001200 NO Predicted change in Energy=-2.188460D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188234 0.371770 0.106492 2 6 0 0.008879 -0.129240 1.508585 3 6 0 0.942990 -0.351553 2.440682 4 6 0 2.405632 -0.208544 2.341404 5 6 0 3.122576 0.213515 3.470833 6 6 0 4.502211 0.363438 3.434230 7 6 0 5.205532 0.076251 2.267866 8 6 0 4.514551 -0.370228 1.146297 9 6 0 3.132227 -0.513551 1.182089 10 1 0 2.616537 -0.897607 0.311865 11 1 0 5.055104 -0.618616 0.240239 12 1 0 6.282884 0.187007 2.237815 13 1 0 5.030822 0.699920 4.318512 14 1 0 2.582853 0.434558 4.385268 15 1 0 0.588376 -0.646576 3.425135 16 1 0 -1.021594 -0.302863 1.807302 17 1 0 1.148297 0.867910 -0.039474 18 1 0 0.117994 -0.443851 -0.623034 19 1 0 -0.605671 1.080959 -0.143668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499681 0.000000 3 C 2.557595 1.338204 0.000000 4 C 3.201320 2.538564 1.472967 0.000000 5 C 4.467012 3.696351 2.476108 1.402766 0.000000 6 C 5.448331 4.913337 3.763829 2.432504 1.388240 7 C 5.471028 5.255848 4.287440 2.815307 2.409289 8 C 4.510962 4.526633 3.798925 2.429395 2.771609 9 C 3.256961 3.163794 2.530426 1.401778 2.401472 10 H 2.747754 2.970254 2.762390 2.153676 3.386702 11 H 4.968418 5.226144 4.671483 3.406282 3.855366 12 H 6.459213 6.324155 5.370817 3.898753 3.392430 13 H 6.426465 5.814045 4.619764 3.409675 2.143957 14 H 4.903679 3.901091 2.662431 2.149969 1.084598 15 H 3.494357 2.067998 1.087170 2.160733 2.676568 16 H 2.193528 1.086854 2.064735 3.469877 4.495346 17 H 1.090496 2.165425 2.771356 2.899694 4.080229 18 H 1.096531 2.157472 3.174192 3.751874 5.120488 19 H 1.093533 2.138268 3.336061 4.111733 5.264685 6 7 8 9 10 6 C 0.000000 7 C 1.391956 0.000000 8 C 2.402718 1.390940 0.000000 9 C 2.778148 2.413581 1.390196 0.000000 10 H 3.859426 3.387807 2.139361 1.082001 0.000000 11 H 3.386990 2.148660 1.083899 2.143730 2.455519 12 H 2.152518 1.083448 2.151494 3.395877 4.281095 13 H 1.083792 2.150497 3.387433 3.861907 4.943086 14 H 2.143238 3.389723 3.856174 3.385421 4.285839 15 H 4.042069 4.814549 4.548002 3.394131 3.724098 16 H 5.796834 6.255633 5.575874 4.205889 3.978197 17 H 4.854879 4.734099 3.777658 2.708621 2.322977 18 H 6.027808 5.874593 4.739796 3.514104 2.706039 19 H 6.277472 6.371422 5.476005 4.274573 3.808525 11 12 13 14 15 11 H 0.000000 12 H 2.479271 0.000000 13 H 4.286192 2.481943 0.000000 14 H 4.939886 4.285216 2.463215 0.000000 15 H 5.485983 5.876395 4.727209 2.463462 0.000000 16 H 6.283442 7.333534 6.628989 4.492409 2.308143 17 H 4.189408 5.658061 5.839029 4.671625 3.822394 18 H 5.015061 6.825563 7.061372 5.650683 4.080445 19 H 5.922864 7.343215 7.199049 5.576359 4.140830 16 17 18 19 16 H 0.000000 17 H 3.080539 0.000000 18 H 2.687949 1.767140 0.000000 19 H 2.427805 1.769930 1.754573 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 2.869376 0.877655 -0.515207 2 6 0 2.576500 -0.457337 0.102096 3 6 0 1.387488 -1.004634 0.380499 4 6 0 0.039894 -0.438067 0.199886 5 6 0 -1.014894 -1.296809 -0.143243 6 6 0 -2.305082 -0.817251 -0.323930 7 6 0 -2.578574 0.536101 -0.147349 8 6 0 -1.550696 1.398118 0.220222 9 6 0 -0.257753 0.917876 0.394321 10 1 0 0.520791 1.596649 0.716600 11 1 0 -1.757482 2.449626 0.382718 12 1 0 -3.585542 0.912495 -0.282270 13 1 0 -3.100114 -1.500960 -0.597922 14 1 0 -0.811460 -2.353623 -0.277825 15 1 0 1.397089 -2.022598 0.762068 16 1 0 3.450461 -1.065358 0.320619 17 1 0 2.008548 1.291772 -1.041197 18 1 0 3.184405 1.608159 0.239445 19 1 0 3.695746 0.789915 -1.226001 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7978909 1.0753669 0.8796919 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.4385114025 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= 303 RedAO= T EigKep= 2.09D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273136/Gau-57135.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000515 -0.000024 -0.000439 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -349.065497662 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0046 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 0.000151634 -0.000057713 -0.000350958 2 6 -0.000016296 0.000055478 0.000097576 3 6 -0.000159323 0.000194331 0.000016221 4 6 0.000162937 -0.000125534 0.000046195 5 6 -0.000048850 0.000029465 -0.000064695 6 6 0.000038614 -0.000029162 -0.000007502 7 6 -0.000010196 0.000002140 0.000028927 8 6 -0.000015532 0.000019080 -0.000020614 9 6 -0.000041843 -0.000031780 -0.000003682 10 1 0.000017609 0.000117445 0.000006665 11 1 0.000001796 -0.000011841 0.000010688 12 1 0.000002474 -0.000003732 0.000004878 13 1 -0.000002851 0.000017491 -0.000003400 14 1 0.000000095 0.000000782 0.000009817 15 1 0.000012749 -0.000048400 -0.000012323 16 1 0.000015598 -0.000104433 -0.000016027 17 1 -0.000228854 -0.000183827 0.000017789 18 1 -0.000049333 0.000218809 0.000148819 19 1 0.000169575 -0.000058599 0.000091625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350958 RMS 0.000094892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288155 RMS 0.000058573 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 4 5 6 7 8 9 10 DE= -2.33D-06 DEPred=-2.19D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-02 DXNew= 9.8109D-01 1.0180D-01 Trust test= 1.06D+00 RLast= 3.39D-02 DXMaxT set to 5.83D-01 ITU= 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00145 0.00782 0.01672 0.01822 0.02054 Eigenvalues --- 0.02073 0.02133 0.02195 0.02205 0.02218 Eigenvalues --- 0.02225 0.02233 0.02251 0.03690 0.06862 Eigenvalues --- 0.07210 0.15254 0.15922 0.15991 0.15999 Eigenvalues --- 0.15999 0.16001 0.16006 0.16024 0.16093 Eigenvalues --- 0.16201 0.21671 0.21991 0.21999 0.23206 Eigenvalues --- 0.24087 0.25598 0.30671 0.31299 0.32678 Eigenvalues --- 0.34506 0.35013 0.35078 0.35453 0.35505 Eigenvalues --- 0.35532 0.35589 0.35953 0.38759 0.41742 Eigenvalues --- 0.42398 0.45614 0.46253 0.47239 0.47631 Eigenvalues --- 0.58432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-8.09025512D-06. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.88580 -2.00000 1.28975 -0.17555 0.00000 Iteration 1 RMS(Cart)= 0.00661427 RMS(Int)= 0.00004933 Iteration 2 RMS(Cart)= 0.00005169 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83399 0.00006 0.00004 -0.00047 -0.00043 2.83356 R2 2.06074 -0.00029 -0.00055 -0.00049 -0.00104 2.05970 R3 2.07214 -0.00026 -0.00073 -0.00021 -0.00094 2.07120 R4 2.06648 -0.00018 -0.00064 0.00006 -0.00058 2.06590 R5 2.52884 -0.00004 -0.00001 -0.00026 -0.00026 2.52858 R6 2.05386 -0.00000 -0.00002 0.00014 0.00012 2.05398 R7 2.78350 0.00010 -0.00023 0.00053 0.00030 2.78380 R8 2.05445 -0.00000 0.00000 -0.00001 -0.00001 2.05444 R9 2.65084 -0.00004 0.00009 -0.00024 -0.00016 2.65069 R10 2.64898 -0.00003 0.00007 -0.00017 -0.00010 2.64888 R11 2.62339 0.00002 -0.00002 0.00011 0.00008 2.62348 R12 2.04959 0.00001 0.00000 0.00000 0.00000 2.04960 R13 2.63042 -0.00003 -0.00002 -0.00003 -0.00005 2.63036 R14 2.04807 0.00000 -0.00000 0.00001 0.00000 2.04807 R15 2.62850 0.00001 0.00002 0.00003 0.00005 2.62855 R16 2.04742 0.00000 -0.00000 0.00000 0.00000 2.04742 R17 2.62709 -0.00000 -0.00004 0.00001 -0.00004 2.62705 R18 2.04827 -0.00001 -0.00000 -0.00001 -0.00001 2.04826 R19 2.04469 -0.00006 -0.00009 0.00013 0.00004 2.04473 A1 1.96322 0.00001 -0.00015 0.00100 0.00085 1.96407 A2 1.94535 0.00004 0.00040 -0.00055 -0.00015 1.94520 A3 1.92166 -0.00005 -0.00006 -0.00062 -0.00068 1.92098 A4 1.88153 -0.00001 0.00003 0.00065 0.00068 1.88221 A5 1.88966 0.00000 -0.00030 -0.00015 -0.00045 1.88921 A6 1.85843 0.00000 0.00007 -0.00039 -0.00031 1.85812 A7 2.24365 -0.00001 0.00004 0.00035 0.00038 2.24404 A8 2.00834 0.00003 0.00014 -0.00068 -0.00053 2.00781 A9 2.03068 -0.00002 -0.00020 0.00035 0.00016 2.03084 A10 2.25243 0.00002 0.00052 -0.00106 -0.00054 2.25189 A11 2.03545 0.00000 -0.00024 0.00045 0.00020 2.03566 A12 1.99465 -0.00002 -0.00026 0.00068 0.00042 1.99507 A13 2.07425 -0.00001 -0.00031 0.00081 0.00051 2.07476 A14 2.15235 0.00001 0.00043 -0.00106 -0.00063 2.15171 A15 2.05604 0.00001 -0.00013 0.00026 0.00013 2.05618 A16 2.11670 0.00001 0.00011 -0.00022 -0.00011 2.11659 A17 2.07809 0.00000 -0.00007 0.00020 0.00013 2.07822 A18 2.08836 -0.00001 -0.00004 0.00002 -0.00002 2.08834 A19 2.09665 -0.00001 -0.00003 0.00007 0.00004 2.09669 A20 2.09063 0.00000 -0.00000 -0.00004 -0.00004 2.09058 A21 2.09589 0.00000 0.00003 -0.00003 0.00001 2.09589 A22 2.08389 -0.00000 -0.00004 0.00006 0.00002 2.08391 A23 2.09969 -0.00000 0.00004 -0.00006 -0.00002 2.09967 A24 2.09951 0.00001 0.00001 -0.00000 0.00001 2.09952 A25 2.10168 0.00000 0.00008 -0.00016 -0.00008 2.10160 A26 2.09422 -0.00000 -0.00003 0.00006 0.00004 2.09426 A27 2.08723 0.00000 -0.00006 0.00009 0.00004 2.08727 A28 2.11095 -0.00000 0.00001 0.00001 0.00002 2.11096 A29 2.08903 0.00001 0.00015 -0.00039 -0.00023 2.08880 A30 2.08265 -0.00000 -0.00016 0.00039 0.00023 2.08289 D1 -0.32805 0.00003 -0.00289 0.02123 0.01834 -0.30971 D2 2.77774 0.00008 -0.00344 0.02209 0.01865 2.79639 D3 1.78757 0.00005 -0.00267 0.02239 0.01973 1.80729 D4 -1.38983 0.00010 -0.00322 0.02325 0.02003 -1.36980 D5 -2.43726 0.00006 -0.00236 0.02117 0.01881 -2.41844 D6 0.66853 0.00010 -0.00291 0.02203 0.01912 0.68765 D7 -0.03696 0.00006 -0.00092 -0.00120 -0.00213 -0.03909 D8 3.06328 0.00011 -0.00028 0.00084 0.00056 3.06384 D9 3.14082 0.00001 -0.00037 -0.00205 -0.00242 3.13840 D10 -0.04212 0.00006 0.00027 -0.00001 0.00026 -0.04186 D11 2.54739 0.00007 0.00462 -0.00721 -0.00259 2.54480 D12 -0.63032 0.00010 0.00461 -0.00693 -0.00232 -0.63264 D13 -0.55365 0.00002 0.00399 -0.00921 -0.00522 -0.55887 D14 2.55182 0.00006 0.00398 -0.00893 -0.00495 2.54687 D15 3.13998 0.00000 -0.00007 -0.00042 -0.00049 3.13949 D16 -0.01162 0.00001 0.00009 -0.00034 -0.00024 -0.01186 D17 0.03251 -0.00003 -0.00007 -0.00066 -0.00073 0.03178 D18 -3.11909 -0.00002 0.00009 -0.00058 -0.00048 -3.11957 D19 -3.13252 -0.00001 0.00013 0.00010 0.00023 -3.13229 D20 -0.02699 0.00003 0.00012 0.00070 0.00082 -0.02617 D21 -0.02670 0.00003 0.00012 0.00039 0.00051 -0.02619 D22 3.07883 0.00007 0.00010 0.00099 0.00109 3.07992 D23 -0.01557 0.00001 0.00004 0.00037 0.00041 -0.01516 D24 3.13162 0.00000 -0.00000 0.00026 0.00025 3.13188 D25 3.13608 0.00000 -0.00012 0.00029 0.00016 3.13625 D26 0.00009 -0.00001 -0.00017 0.00017 0.00001 0.00010 D27 -0.00801 0.00001 -0.00005 0.00020 0.00015 -0.00786 D28 -3.13566 -0.00000 -0.00005 -0.00004 -0.00009 -3.13575 D29 3.12796 0.00002 -0.00001 0.00031 0.00031 3.12827 D30 0.00031 0.00001 -0.00000 0.00007 0.00007 0.00038 D31 0.01370 -0.00002 0.00010 -0.00046 -0.00037 0.01333 D32 -3.11684 -0.00002 0.00002 -0.00036 -0.00034 -3.11719 D33 3.14135 -0.00000 0.00009 -0.00022 -0.00013 3.14122 D34 0.01081 -0.00000 0.00002 -0.00012 -0.00011 0.01070 D35 0.00406 -0.00000 -0.00013 0.00016 0.00003 0.00409 D36 -3.10160 -0.00004 -0.00012 -0.00043 -0.00055 -3.10215 D37 3.13464 -0.00000 -0.00005 0.00006 0.00000 3.13465 D38 0.02898 -0.00004 -0.00005 -0.00052 -0.00057 0.02841 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.031047 0.001800 NO RMS Displacement 0.006615 0.001200 NO Predicted change in Energy=-4.050945D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188956 0.372923 0.107117 2 6 0 0.009642 -0.131693 1.507680 3 6 0 0.943022 -0.353970 2.440317 4 6 0 2.405709 -0.209344 2.341694 5 6 0 3.121997 0.215496 3.470392 6 6 0 4.501586 0.366233 3.433732 7 6 0 5.205285 0.077571 2.267992 8 6 0 4.514777 -0.371049 1.146954 9 6 0 3.132585 -0.515419 1.182898 10 1 0 2.616945 -0.900616 0.313121 11 1 0 5.055597 -0.620291 0.241295 12 1 0 6.282564 0.189053 2.237948 13 1 0 5.029803 0.704661 4.317509 14 1 0 2.582004 0.437869 4.384348 15 1 0 0.588122 -0.652669 3.423552 16 1 0 -1.020880 -0.308686 1.804480 17 1 0 1.154708 0.855533 -0.042535 18 1 0 0.101565 -0.437762 -0.625303 19 1 0 -0.595549 1.094860 -0.134753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499456 0.000000 3 C 2.557502 1.338065 0.000000 4 C 3.200994 2.538256 1.473125 0.000000 5 C 4.465326 3.695880 2.476545 1.402682 0.000000 6 C 5.446576 4.912756 3.764166 2.432393 1.388284 7 C 5.469934 5.255147 4.287518 2.815205 2.409331 8 C 4.510819 4.525887 3.798752 2.429346 2.771685 9 C 3.257516 3.163147 2.530090 1.401726 2.401453 10 H 2.749450 2.969216 2.761487 2.153506 3.386613 11 H 4.968770 5.225334 4.671177 3.406238 3.855440 12 H 6.458042 6.323426 5.370897 3.898652 3.392462 13 H 6.424271 5.813488 4.620208 3.409563 2.143971 14 H 4.901592 3.900854 2.663180 2.149977 1.084600 15 H 3.494269 2.067999 1.087164 2.161152 2.678885 16 H 2.193020 1.086919 2.064764 3.469867 4.495938 17 H 1.089947 2.165400 2.769885 2.895430 4.076828 18 H 1.096032 2.156790 3.180110 3.763552 5.130738 19 H 1.093225 2.137352 3.331260 4.103813 5.252666 6 7 8 9 10 6 C 0.000000 7 C 1.391928 0.000000 8 C 2.402730 1.390967 0.000000 9 C 2.778079 2.413535 1.390176 0.000000 10 H 3.859403 3.387901 2.139505 1.082023 0.000000 11 H 3.387006 2.148702 1.083893 2.143733 2.455761 12 H 2.152480 1.083448 2.151523 3.395847 4.281249 13 H 1.083794 2.150478 3.387451 3.861841 4.943068 14 H 2.143268 3.389746 3.856252 3.385436 4.285750 15 H 4.043942 4.815263 4.547618 3.393178 3.721879 16 H 5.797207 6.255331 5.574920 4.204803 3.975966 17 H 4.850303 4.727678 3.769543 2.700591 2.312723 18 H 6.040063 5.889370 4.756237 3.530255 2.724337 19 H 6.264644 6.360639 5.468738 4.269448 3.808233 11 12 13 14 15 11 H 0.000000 12 H 2.479336 0.000000 13 H 4.286221 2.481902 0.000000 14 H 4.939965 4.285217 2.463202 0.000000 15 H 5.485083 5.877144 4.729697 2.467380 0.000000 16 H 6.282055 7.333207 6.629702 4.493755 2.308377 17 H 4.180377 5.651522 5.835161 4.670001 3.822231 18 H 5.032568 6.840749 7.072768 5.658260 4.083644 19 H 5.917652 7.332027 7.184669 5.563340 4.137205 16 17 18 19 16 H 0.000000 17 H 3.082216 0.000000 18 H 2.679625 1.766732 0.000000 19 H 2.431352 1.768949 1.753721 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 2.868284 0.877052 -0.518086 2 6 0 2.576211 -0.456010 0.103208 3 6 0 1.387847 -1.003979 0.382381 4 6 0 0.039891 -0.438194 0.200722 5 6 0 -1.014231 -1.296795 -0.144456 6 6 0 -2.304453 -0.817314 -0.325449 7 6 0 -2.578406 0.535752 -0.147602 8 6 0 -1.550946 1.397707 0.221381 9 6 0 -0.258084 0.917500 0.396023 10 1 0 0.520436 1.596053 0.718894 11 1 0 -1.758025 2.449047 0.384561 12 1 0 -3.585378 0.912018 -0.282849 13 1 0 -3.099099 -1.500918 -0.600825 14 1 0 -0.810466 -2.353398 -0.280200 15 1 0 1.398339 -2.020476 0.767802 16 1 0 3.450991 -1.061905 0.324668 17 1 0 2.003166 1.297511 -1.030697 18 1 0 3.200788 1.604382 0.231394 19 1 0 3.682573 0.783366 -1.241479 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7968890 1.0753971 0.8800653 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.4566862595 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= 303 RedAO= T EigKep= 2.10D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273136/Gau-57135.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000078 -0.000097 -0.000055 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -349.065502990 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0046 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 0.000083485 -0.000011066 -0.000132041 2 6 -0.000118732 0.000002716 0.000082617 3 6 -0.000047739 0.000037167 0.000002514 4 6 0.000104868 -0.000043142 0.000036498 5 6 -0.000031582 -0.000009217 -0.000039315 6 6 0.000027200 -0.000017208 0.000002300 7 6 -0.000008552 0.000007432 0.000014345 8 6 -0.000007680 0.000018107 -0.000008387 9 6 -0.000006308 -0.000039922 -0.000008543 10 1 0.000054670 0.000066172 0.000027828 11 1 0.000005715 -0.000012730 0.000008986 12 1 0.000002538 -0.000006755 0.000003719 13 1 -0.000000702 0.000017187 -0.000005211 14 1 -0.000003947 -0.000003564 0.000006805 15 1 0.000025054 0.000003767 0.000012071 16 1 0.000023952 -0.000034658 0.000004090 17 1 -0.000009709 -0.000039419 0.000008080 18 1 -0.000030841 -0.000031904 -0.000024919 19 1 -0.000061692 0.000097036 0.000008563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132041 RMS 0.000041579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225140 RMS 0.000049647 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 4 5 6 7 8 9 10 11 DE= -5.33D-06 DEPred=-4.05D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 4.77D-02 DXNew= 9.8109D-01 1.4324D-01 Trust test= 1.32D+00 RLast= 4.77D-02 DXMaxT set to 5.83D-01 ITU= 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00113 0.00645 0.01668 0.01815 0.02061 Eigenvalues --- 0.02119 0.02136 0.02184 0.02203 0.02213 Eigenvalues --- 0.02223 0.02233 0.02268 0.03379 0.06864 Eigenvalues --- 0.07224 0.15284 0.15954 0.15999 0.15999 Eigenvalues --- 0.16000 0.16005 0.16015 0.16030 0.16074 Eigenvalues --- 0.16293 0.21858 0.21995 0.22001 0.23309 Eigenvalues --- 0.24212 0.27765 0.30667 0.31340 0.32698 Eigenvalues --- 0.35005 0.35077 0.35449 0.35505 0.35532 Eigenvalues --- 0.35589 0.35776 0.37557 0.38051 0.41809 Eigenvalues --- 0.42518 0.45638 0.46231 0.47237 0.47626 Eigenvalues --- 0.59430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-3.38156371D-06. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.77478 -1.14435 0.91598 -0.86203 0.31561 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00588783 RMS(Int)= 0.00003947 Iteration 2 RMS(Cart)= 0.00004099 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83356 0.00013 -0.00024 0.00030 0.00006 2.83362 R2 2.05970 -0.00003 -0.00065 0.00031 -0.00034 2.05936 R3 2.07120 0.00004 -0.00037 0.00040 0.00003 2.07123 R4 2.06590 0.00011 -0.00011 0.00052 0.00041 2.06631 R5 2.52858 0.00011 -0.00005 0.00010 0.00005 2.52862 R6 2.05398 -0.00002 0.00009 -0.00004 0.00005 2.05403 R7 2.78380 0.00013 0.00037 0.00011 0.00047 2.78428 R8 2.05444 0.00000 -0.00002 0.00004 0.00002 2.05446 R9 2.65069 -0.00002 -0.00012 0.00001 -0.00010 2.65058 R10 2.64888 0.00001 -0.00001 0.00000 -0.00001 2.64887 R11 2.62348 0.00001 0.00007 0.00001 0.00007 2.62355 R12 2.04960 0.00001 0.00000 0.00001 0.00001 2.04961 R13 2.63036 -0.00003 -0.00007 -0.00002 -0.00009 2.63027 R14 2.04807 0.00000 0.00000 0.00000 0.00000 2.04808 R15 2.62855 -0.00000 0.00003 -0.00000 0.00003 2.62858 R16 2.04742 0.00000 0.00000 0.00000 0.00000 2.04743 R17 2.62705 0.00001 -0.00003 0.00001 -0.00002 2.62704 R18 2.04826 -0.00000 -0.00001 0.00000 -0.00001 2.04826 R19 2.04473 -0.00007 -0.00005 -0.00008 -0.00012 2.04460 A1 1.96407 -0.00001 0.00088 -0.00016 0.00072 1.96479 A2 1.94520 -0.00000 -0.00029 -0.00022 -0.00051 1.94469 A3 1.92098 -0.00003 -0.00056 0.00006 -0.00050 1.92048 A4 1.88221 0.00001 0.00050 0.00007 0.00057 1.88278 A5 1.88921 0.00001 -0.00033 0.00011 -0.00022 1.88899 A6 1.85812 0.00002 -0.00024 0.00016 -0.00008 1.85804 A7 2.24404 0.00010 0.00087 0.00015 0.00102 2.24505 A8 2.00781 -0.00002 -0.00074 0.00007 -0.00066 2.00715 A9 2.03084 -0.00007 -0.00010 -0.00026 -0.00036 2.03048 A10 2.25189 0.00023 0.00032 0.00078 0.00109 2.25298 A11 2.03566 -0.00008 -0.00016 -0.00024 -0.00040 2.03526 A12 1.99507 -0.00014 -0.00009 -0.00060 -0.00070 1.99437 A13 2.07476 -0.00012 0.00010 -0.00045 -0.00035 2.07441 A14 2.15171 0.00015 -0.00007 0.00050 0.00042 2.15214 A15 2.05618 -0.00003 -0.00002 -0.00007 -0.00009 2.05609 A16 2.11659 0.00003 0.00000 0.00010 0.00010 2.11669 A17 2.07822 -0.00002 0.00006 -0.00007 -0.00001 2.07821 A18 2.08834 -0.00002 -0.00006 -0.00003 -0.00009 2.08825 A19 2.09669 -0.00001 0.00003 -0.00006 -0.00003 2.09666 A20 2.09058 0.00001 -0.00004 0.00004 0.00000 2.09059 A21 2.09589 0.00000 0.00001 0.00002 0.00003 2.09592 A22 2.08391 -0.00001 -0.00002 -0.00002 -0.00004 2.08387 A23 2.09967 0.00000 -0.00000 0.00002 0.00002 2.09969 A24 2.09952 0.00000 0.00002 0.00000 0.00002 2.09955 A25 2.10160 0.00001 -0.00003 0.00007 0.00004 2.10164 A26 2.09426 -0.00001 0.00001 -0.00004 -0.00003 2.09423 A27 2.08727 -0.00000 0.00002 -0.00003 -0.00000 2.08727 A28 2.11096 0.00000 0.00006 -0.00003 0.00003 2.11099 A29 2.08880 0.00003 -0.00006 0.00017 0.00011 2.08891 A30 2.08289 -0.00003 0.00003 -0.00014 -0.00012 2.08277 D1 -0.30971 0.00002 0.01421 0.00090 0.01511 -0.29460 D2 2.79639 0.00003 0.01510 -0.00031 0.01479 2.81118 D3 1.80729 0.00003 0.01527 0.00072 0.01599 1.82328 D4 -1.36980 0.00003 0.01617 -0.00049 0.01567 -1.35413 D5 -2.41844 0.00003 0.01443 0.00083 0.01525 -2.40319 D6 0.68765 0.00004 0.01533 -0.00039 0.01493 0.70259 D7 -0.03909 0.00004 -0.00130 0.00109 -0.00021 -0.03930 D8 3.06384 0.00002 0.00080 -0.00114 -0.00034 3.06350 D9 3.13840 0.00003 -0.00220 0.00232 0.00012 3.13852 D10 -0.04186 0.00001 -0.00010 0.00009 -0.00001 -0.04187 D11 2.54480 0.00001 -0.00060 -0.00040 -0.00100 2.54380 D12 -0.63264 0.00001 -0.00021 -0.00108 -0.00129 -0.63393 D13 -0.55887 0.00002 -0.00266 0.00178 -0.00087 -0.55974 D14 2.54687 0.00003 -0.00227 0.00110 -0.00116 2.54571 D15 3.13949 0.00000 -0.00027 -0.00021 -0.00048 3.13901 D16 -0.01186 0.00000 -0.00014 -0.00028 -0.00042 -0.01229 D17 0.03178 -0.00001 -0.00063 0.00042 -0.00022 0.03156 D18 -3.11957 -0.00000 -0.00051 0.00035 -0.00016 -3.11973 D19 -3.13229 0.00000 0.00002 0.00049 0.00051 -3.13178 D20 -0.02617 0.00002 0.00066 0.00042 0.00108 -0.02509 D21 -0.02619 0.00001 0.00042 -0.00019 0.00022 -0.02597 D22 3.07992 0.00002 0.00105 -0.00026 0.00079 3.08072 D23 -0.01516 -0.00000 0.00031 -0.00026 0.00005 -0.01511 D24 3.13188 -0.00001 0.00018 -0.00038 -0.00020 3.13168 D25 3.13625 -0.00000 0.00018 -0.00019 -0.00001 3.13624 D26 0.00010 -0.00001 0.00005 -0.00031 -0.00025 -0.00015 D27 -0.00786 0.00000 0.00025 -0.00014 0.00012 -0.00774 D28 -3.13575 0.00000 -0.00001 0.00016 0.00015 -3.13560 D29 3.12827 0.00001 0.00038 -0.00002 0.00037 3.12863 D30 0.00038 0.00001 0.00012 0.00028 0.00040 0.00078 D31 0.01333 -0.00000 -0.00047 0.00036 -0.00011 0.01322 D32 -3.11719 -0.00000 -0.00034 0.00034 0.00000 -3.11718 D33 3.14122 -0.00000 -0.00021 0.00006 -0.00014 3.14108 D34 0.01070 0.00000 -0.00008 0.00005 -0.00003 0.01067 D35 0.00409 -0.00000 0.00013 -0.00019 -0.00006 0.00402 D36 -3.10215 -0.00002 -0.00050 -0.00013 -0.00063 -3.10278 D37 3.13465 -0.00001 0.00000 -0.00018 -0.00018 3.13447 D38 0.02841 -0.00002 -0.00063 -0.00012 -0.00075 0.02767 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.036163 0.001800 NO RMS Displacement 0.005888 0.001200 NO Predicted change in Energy=-1.674205D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186088 0.372799 0.106384 2 6 0 0.009697 -0.132904 1.506962 3 6 0 0.943929 -0.354945 2.438838 4 6 0 2.406827 -0.209514 2.340788 5 6 0 3.121942 0.216128 3.469860 6 6 0 4.501561 0.367268 3.434511 7 6 0 5.206457 0.078244 2.269645 8 6 0 4.517099 -0.371002 1.148130 9 6 0 3.134921 -0.515746 1.182805 10 1 0 2.620304 -0.900852 0.312465 11 1 0 5.058863 -0.620541 0.243122 12 1 0 6.283749 0.189888 2.240620 13 1 0 5.028765 0.706513 4.318582 14 1 0 2.581047 0.438808 4.383216 15 1 0 0.589543 -0.654347 3.422056 16 1 0 -1.020384 -0.310906 1.804786 17 1 0 1.156575 0.843431 -0.049349 18 1 0 0.082428 -0.435128 -0.626988 19 1 0 -0.590976 1.105506 -0.127994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499489 0.000000 3 C 2.558179 1.338090 0.000000 4 C 3.203644 2.539167 1.473375 0.000000 5 C 4.467299 3.696061 2.476464 1.402628 0.000000 6 C 5.449749 4.913497 3.764266 2.432450 1.388322 7 C 5.474538 5.256670 4.287822 2.815278 2.409300 8 C 4.516208 4.527926 3.799174 2.429353 2.771572 9 C 3.262486 3.165228 2.530597 1.401721 2.401339 10 H 2.755007 2.971840 2.762193 2.153513 3.386508 11 H 4.974873 5.227730 4.671659 3.406236 3.855324 12 H 6.462963 6.325043 5.371202 3.898728 3.392454 13 H 6.426935 5.813851 4.620174 3.409594 2.144010 14 H 4.902192 3.900197 2.662857 2.149927 1.084607 15 H 3.494493 2.067779 1.087174 2.160912 2.678257 16 H 2.192623 1.086946 2.064579 3.470354 4.495454 17 H 1.089767 2.165793 2.769910 2.895614 4.079340 18 H 1.096050 2.156472 3.185577 3.776430 5.142660 19 H 1.093444 2.137182 3.328285 4.100120 5.246076 6 7 8 9 10 6 C 0.000000 7 C 1.391878 0.000000 8 C 2.402669 1.390982 0.000000 9 C 2.778056 2.413567 1.390168 0.000000 10 H 3.859330 3.387827 2.139371 1.081957 0.000000 11 H 3.386933 2.148693 1.083891 2.143721 2.455597 12 H 2.152449 1.083451 2.151554 3.395881 4.281160 13 H 1.083796 2.150451 3.387419 3.861820 4.943004 14 H 2.143253 3.389685 3.856147 3.385348 4.285703 15 H 4.043233 4.814627 4.547166 3.392993 3.722138 16 H 5.797223 6.256283 5.576605 4.206588 3.978651 17 H 4.853137 4.729142 3.768544 2.698040 2.305631 18 H 6.055439 5.908443 4.777181 3.549587 2.745957 19 H 6.258623 6.357214 5.468180 4.269539 3.812059 11 12 13 14 15 11 H 0.000000 12 H 2.479342 0.000000 13 H 4.286182 2.481897 0.000000 14 H 4.939856 4.285170 2.463162 0.000000 15 H 5.484669 5.876437 4.728890 2.466761 0.000000 16 H 6.284259 7.334242 6.629216 4.492291 2.307677 17 H 4.178111 5.653229 5.838786 4.673380 3.823024 18 H 5.055332 6.860773 7.087189 5.666481 4.086560 19 H 5.919261 7.328747 7.177236 5.554929 4.134436 16 17 18 19 16 H 0.000000 17 H 3.083741 0.000000 18 H 2.673041 1.766967 0.000000 19 H 2.434389 1.768842 1.753859 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 2.871667 0.875910 -0.518660 2 6 0 2.576679 -0.455875 0.104074 3 6 0 1.387699 -1.002560 0.383265 4 6 0 0.039428 -0.437103 0.200891 5 6 0 -1.013936 -1.296406 -0.144634 6 6 0 -2.304559 -0.817983 -0.325860 7 6 0 -2.579642 0.534791 -0.147941 8 6 0 -1.552882 1.397534 0.221208 9 6 0 -0.259675 0.918356 0.396058 10 1 0 0.518247 1.597711 0.718465 11 1 0 -1.760839 2.448687 0.384456 12 1 0 -3.586915 0.910247 -0.283218 13 1 0 -3.098528 -1.502192 -0.601695 14 1 0 -0.809347 -2.352848 -0.280450 15 1 0 1.397582 -2.018705 0.769657 16 1 0 3.450628 -1.062607 0.326652 17 1 0 2.004210 1.304687 -1.019920 18 1 0 3.220059 1.598646 0.228067 19 1 0 3.676230 0.776389 -1.252414 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7983918 1.0741748 0.8794224 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.3950545922 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= 303 RedAO= T EigKep= 2.10D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273136/Gau-57135.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000184 0.000032 0.000005 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -349.065504892 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0046 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 0.000015742 -0.000014457 -0.000055670 2 6 -0.000074244 0.000015819 0.000044105 3 6 0.000018971 0.000036978 -0.000016333 4 6 0.000005574 -0.000040254 -0.000016685 5 6 -0.000009275 -0.000000968 0.000005097 6 6 -0.000003267 0.000003214 0.000005668 7 6 0.000000868 -0.000006667 -0.000002834 8 6 0.000001529 0.000016974 -0.000000612 9 6 -0.000002891 -0.000003412 0.000002135 10 1 0.000014703 0.000007686 0.000001203 11 1 0.000002677 -0.000006705 0.000003236 12 1 0.000000474 -0.000004165 0.000000046 13 1 -0.000002688 0.000005585 -0.000001857 14 1 -0.000002851 -0.000006133 0.000002982 15 1 0.000013567 0.000000103 0.000008333 16 1 0.000015815 -0.000015564 0.000003985 17 1 0.000026123 0.000006196 0.000018873 18 1 -0.000002288 -0.000017276 -0.000008339 19 1 -0.000018537 0.000023046 0.000006666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074244 RMS 0.000018404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059930 RMS 0.000015082 Search for a local minimum. Step number 12 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 4 5 6 7 8 9 10 11 12 DE= -1.90D-06 DEPred=-1.67D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-02 DXNew= 9.8109D-01 1.1300D-01 Trust test= 1.14D+00 RLast= 3.77D-02 DXMaxT set to 5.83D-01 ITU= 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00122 0.00566 0.01660 0.01809 0.02063 Eigenvalues --- 0.02120 0.02144 0.02174 0.02203 0.02212 Eigenvalues --- 0.02223 0.02233 0.02284 0.03288 0.06875 Eigenvalues --- 0.07231 0.15342 0.15917 0.15997 0.15999 Eigenvalues --- 0.16000 0.16001 0.16006 0.16027 0.16068 Eigenvalues --- 0.16327 0.21825 0.22000 0.22016 0.23296 Eigenvalues --- 0.24432 0.26202 0.30708 0.31356 0.32508 Eigenvalues --- 0.35013 0.35080 0.35450 0.35505 0.35532 Eigenvalues --- 0.35589 0.35819 0.37072 0.39854 0.41805 Eigenvalues --- 0.42439 0.45620 0.46244 0.47242 0.47623 Eigenvalues --- 0.58942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-1.52528578D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 0.99705 0.07132 -0.10703 -0.04649 0.08514 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00115955 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83362 0.00003 0.00002 0.00009 0.00010 2.83372 R2 2.05936 0.00002 -0.00007 0.00009 0.00002 2.05938 R3 2.07123 0.00002 -0.00008 0.00008 0.00000 2.07124 R4 2.06631 0.00003 -0.00007 0.00011 0.00004 2.06635 R5 2.52862 0.00002 -0.00000 0.00004 0.00004 2.52866 R6 2.05403 -0.00001 -0.00000 -0.00003 -0.00003 2.05400 R7 2.78428 0.00000 -0.00003 0.00000 -0.00003 2.78424 R8 2.05446 0.00000 -0.00000 0.00001 0.00001 2.05447 R9 2.65058 -0.00000 0.00001 0.00001 0.00002 2.65060 R10 2.64887 0.00001 0.00001 0.00002 0.00003 2.64890 R11 2.62355 -0.00000 -0.00000 -0.00001 -0.00001 2.62354 R12 2.04961 0.00000 0.00000 0.00000 0.00001 2.04962 R13 2.63027 0.00000 -0.00001 0.00001 -0.00000 2.63027 R14 2.04808 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 R15 2.62858 -0.00000 0.00001 -0.00001 -0.00000 2.62857 R16 2.04743 0.00000 0.00000 -0.00000 0.00000 2.04743 R17 2.62704 0.00000 -0.00001 0.00001 0.00000 2.62704 R18 2.04826 0.00000 -0.00000 0.00000 0.00000 2.04826 R19 2.04460 -0.00001 -0.00003 -0.00002 -0.00005 2.04456 A1 1.96479 -0.00003 -0.00001 -0.00015 -0.00017 1.96463 A2 1.94469 0.00000 0.00004 -0.00001 0.00003 1.94472 A3 1.92048 -0.00001 -0.00003 -0.00003 -0.00006 1.92042 A4 1.88278 0.00002 0.00000 0.00010 0.00010 1.88288 A5 1.88899 0.00002 -0.00003 0.00003 -0.00000 1.88899 A6 1.85804 0.00001 0.00003 0.00009 0.00012 1.85816 A7 2.24505 -0.00003 0.00004 -0.00007 -0.00003 2.24502 A8 2.00715 0.00003 0.00002 0.00011 0.00012 2.00727 A9 2.03048 0.00000 -0.00005 -0.00003 -0.00008 2.03040 A10 2.25298 0.00005 0.00017 0.00029 0.00045 2.25344 A11 2.03526 -0.00001 -0.00006 -0.00005 -0.00011 2.03515 A12 1.99437 -0.00004 -0.00010 -0.00024 -0.00034 1.99403 A13 2.07441 -0.00006 -0.00010 -0.00024 -0.00034 2.07408 A14 2.15214 0.00006 0.00013 0.00026 0.00039 2.15253 A15 2.05609 -0.00000 -0.00002 -0.00002 -0.00004 2.05605 A16 2.11669 0.00001 0.00003 0.00003 0.00005 2.11674 A17 2.07821 -0.00000 -0.00001 -0.00003 -0.00004 2.07817 A18 2.08825 -0.00000 -0.00001 0.00000 -0.00001 2.08823 A19 2.09666 -0.00000 -0.00001 -0.00001 -0.00002 2.09664 A20 2.09059 0.00000 -0.00000 -0.00000 -0.00000 2.09059 A21 2.09592 0.00000 0.00001 0.00001 0.00002 2.09594 A22 2.08387 -0.00000 -0.00001 -0.00001 -0.00002 2.08385 A23 2.09969 0.00000 0.00001 0.00002 0.00002 2.09972 A24 2.09955 -0.00000 0.00000 -0.00001 -0.00001 2.09954 A25 2.10164 0.00000 0.00002 0.00002 0.00004 2.10168 A26 2.09423 -0.00000 -0.00001 -0.00002 -0.00003 2.09420 A27 2.08727 -0.00000 -0.00001 -0.00000 -0.00002 2.08725 A28 2.11099 -0.00000 -0.00000 -0.00001 -0.00001 2.11098 A29 2.08891 0.00001 0.00005 0.00008 0.00013 2.08904 A30 2.08277 -0.00001 -0.00005 -0.00007 -0.00012 2.08265 D1 -0.29460 -0.00000 -0.00025 -0.00016 -0.00041 -0.29501 D2 2.81118 0.00000 -0.00006 0.00009 0.00003 2.81121 D3 1.82328 -0.00001 -0.00023 -0.00015 -0.00038 1.82290 D4 -1.35413 0.00000 -0.00004 0.00010 0.00006 -1.35407 D5 -2.40319 0.00000 -0.00018 -0.00007 -0.00025 -2.40344 D6 0.70259 0.00001 0.00001 0.00018 0.00019 0.70278 D7 -0.03930 0.00000 0.00011 0.00002 0.00013 -0.03916 D8 3.06350 0.00001 0.00031 -0.00004 0.00027 3.06377 D9 3.13852 -0.00000 -0.00008 -0.00024 -0.00032 3.13820 D10 -0.04187 -0.00000 0.00011 -0.00030 -0.00018 -0.04205 D11 2.54380 0.00000 0.00157 -0.00009 0.00148 2.54528 D12 -0.63393 0.00001 0.00171 -0.00002 0.00168 -0.63225 D13 -0.55974 0.00000 0.00138 -0.00004 0.00134 -0.55840 D14 2.54571 0.00000 0.00152 0.00003 0.00155 2.54726 D15 3.13901 0.00001 0.00002 0.00022 0.00024 3.13925 D16 -0.01229 0.00001 0.00008 0.00016 0.00024 -0.01204 D17 0.03156 0.00000 -0.00012 0.00015 0.00003 0.03160 D18 -3.11973 0.00000 -0.00006 0.00009 0.00004 -3.11970 D19 -3.13178 -0.00000 -0.00003 -0.00013 -0.00016 -3.13194 D20 -0.02509 -0.00000 0.00007 -0.00016 -0.00009 -0.02518 D21 -0.02597 0.00000 0.00011 -0.00007 0.00004 -0.02593 D22 3.08072 0.00000 0.00021 -0.00010 0.00011 3.08082 D23 -0.01511 -0.00000 0.00005 -0.00018 -0.00013 -0.01524 D24 3.13168 -0.00000 0.00001 -0.00014 -0.00013 3.13155 D25 3.13624 -0.00000 -0.00001 -0.00012 -0.00014 3.13611 D26 -0.00015 -0.00000 -0.00005 -0.00009 -0.00013 -0.00029 D27 -0.00774 0.00000 0.00003 0.00012 0.00015 -0.00759 D28 -3.13560 0.00000 0.00000 0.00013 0.00013 -3.13547 D29 3.12863 0.00000 0.00007 0.00009 0.00015 3.12879 D30 0.00078 0.00000 0.00004 0.00009 0.00013 0.00091 D31 0.01322 -0.00000 -0.00004 -0.00005 -0.00008 0.01314 D32 -3.11718 0.00000 -0.00003 0.00009 0.00006 -3.11712 D33 3.14108 -0.00000 -0.00001 -0.00005 -0.00006 3.14102 D34 0.01067 0.00000 -0.00001 0.00009 0.00008 0.01076 D35 0.00402 0.00000 -0.00004 0.00002 -0.00001 0.00401 D36 -3.10278 -0.00000 -0.00013 0.00005 -0.00009 -3.10287 D37 3.13447 -0.00000 -0.00004 -0.00012 -0.00016 3.13431 D38 0.02767 -0.00001 -0.00014 -0.00009 -0.00023 0.02744 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003823 0.001800 NO RMS Displacement 0.001160 0.001200 YES Predicted change in Energy=-7.571059D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185419 0.371840 0.105879 2 6 0 0.009450 -0.132380 1.507101 3 6 0 0.944055 -0.353817 2.438777 4 6 0 2.406994 -0.209085 2.340565 5 6 0 3.122117 0.215578 3.470015 6 6 0 4.501765 0.366452 3.434963 7 6 0 5.206751 0.077978 2.270016 8 6 0 4.517403 -0.370269 1.148098 9 6 0 3.135181 -0.514668 1.182450 10 1 0 2.620712 -0.898933 0.311680 11 1 0 5.059244 -0.619429 0.243030 12 1 0 6.284084 0.189285 2.241210 13 1 0 5.028906 0.705052 4.319316 14 1 0 2.581156 0.437703 4.383471 15 1 0 0.589917 -0.652324 3.422362 16 1 0 -1.020481 -0.310130 1.805537 17 1 0 1.155910 0.842277 -0.050482 18 1 0 0.081512 -0.436850 -0.626619 19 1 0 -0.591660 1.104420 -0.128932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499542 0.000000 3 C 2.558226 1.338111 0.000000 4 C 3.204168 2.539442 1.473358 0.000000 5 C 4.468335 3.696322 2.476210 1.402639 0.000000 6 C 5.451024 4.913896 3.764104 2.432491 1.388316 7 C 5.475730 5.257207 4.287832 2.815319 2.409280 8 C 4.516971 4.528478 3.799334 2.429358 2.771523 9 C 3.262820 3.165713 2.530863 1.401737 2.401330 10 H 2.754609 2.972428 2.762765 2.153587 3.386535 11 H 4.975499 5.228337 4.671898 3.406238 3.855273 12 H 6.464261 6.325616 5.371211 3.898768 3.392446 13 H 6.428332 5.814188 4.619918 3.409622 2.144002 14 H 4.903232 3.900278 2.662412 2.149915 1.084610 15 H 3.494509 2.067730 1.087180 2.160675 2.677230 16 H 2.192741 1.086929 2.064534 3.470454 4.495327 17 H 1.089776 2.165732 2.769826 2.896150 4.080763 18 H 1.096052 2.156538 3.185518 3.776761 5.143282 19 H 1.093463 2.137197 3.328363 4.100688 5.247342 6 7 8 9 10 6 C 0.000000 7 C 1.391878 0.000000 8 C 2.402655 1.390980 0.000000 9 C 2.778082 2.413593 1.390169 0.000000 10 H 3.859333 3.387776 2.139279 1.081932 0.000000 11 H 3.386913 2.148676 1.083892 2.143712 2.455457 12 H 2.152463 1.083451 2.151547 3.395896 4.281074 13 H 1.083794 2.150461 3.387414 3.861844 4.943006 14 H 2.143242 3.389667 3.856100 3.385335 4.285749 15 H 4.042353 4.814187 4.547195 3.393306 3.723076 16 H 5.797240 6.256579 5.577096 4.207089 3.979520 17 H 4.854841 4.730558 3.769151 2.697950 2.304044 18 H 6.056432 5.909621 4.778199 3.550166 2.746173 19 H 6.260106 6.358467 5.468824 4.269720 3.811417 11 12 13 14 15 11 H 0.000000 12 H 2.479309 0.000000 13 H 4.286173 2.481937 0.000000 14 H 4.939808 4.285169 2.463143 0.000000 15 H 5.484899 5.875965 4.727750 2.465141 0.000000 16 H 6.284914 7.334568 6.629085 4.491857 2.307510 17 H 4.178367 5.654770 5.840725 4.674928 3.822935 18 H 5.056425 6.862098 7.088224 5.666927 4.086460 19 H 5.919690 7.330137 7.178940 5.556352 4.134485 16 17 18 19 16 H 0.000000 17 H 3.083752 0.000000 18 H 2.673168 1.767040 0.000000 19 H 2.434544 1.768863 1.753957 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 2.872641 0.876001 -0.517337 2 6 0 2.576853 -0.456413 0.103800 3 6 0 1.387509 -1.002747 0.382224 4 6 0 0.039328 -0.436911 0.200500 5 6 0 -1.014222 -1.296342 -0.144184 6 6 0 -2.304910 -0.818018 -0.325160 7 6 0 -2.579933 0.534824 -0.147669 8 6 0 -1.552996 1.397722 0.220614 9 6 0 -0.259702 0.918657 0.395133 10 1 0 0.518260 1.598281 0.716791 11 1 0 -1.760915 2.448928 0.383578 12 1 0 -3.587267 0.910231 -0.282624 13 1 0 -3.098957 -1.502350 -0.600455 14 1 0 -0.809695 -2.352859 -0.279537 15 1 0 1.396899 -2.019273 0.767641 16 1 0 3.450379 -1.063801 0.326170 17 1 0 2.005469 1.305526 -1.018469 18 1 0 3.221003 1.597783 0.230328 19 1 0 3.677405 0.776890 -1.250954 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7993061 1.0739931 0.8791570 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.3837713127 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= 303 RedAO= T EigKep= 2.09D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273136/Gau-57135.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000022 0.000019 0.000044 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) = -349.065504969 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0046 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 0.000007198 0.000001433 -0.000008302 2 6 -0.000024794 -0.000005406 0.000012189 3 6 0.000008240 0.000003819 -0.000010501 4 6 -0.000001991 -0.000005742 -0.000017132 5 6 0.000002253 0.000004091 0.000006610 6 6 -0.000002944 -0.000002815 0.000005634 7 6 -0.000000218 0.000000598 -0.000003398 8 6 0.000003713 0.000001093 0.000003797 9 6 -0.000004824 0.000002420 0.000007368 10 1 0.000000864 -0.000000606 -0.000002837 11 1 0.000000479 -0.000001973 0.000001188 12 1 -0.000000074 -0.000001007 0.000000515 13 1 -0.000000568 0.000000826 0.000000197 14 1 -0.000001119 -0.000002462 -0.000000081 15 1 0.000004323 0.000001016 0.000004097 16 1 0.000004486 0.000001115 0.000001926 17 1 0.000015596 0.000005051 0.000006806 18 1 -0.000001614 -0.000011898 -0.000006579 19 1 -0.000009008 0.000010449 -0.000001497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024794 RMS 0.000006567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023191 RMS 0.000005360 Search for a local minimum. Step number 13 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 4 5 6 7 8 9 10 11 12 13 DE= -7.74D-08 DEPred=-7.57D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.32D-03 DXMaxT set to 5.83D-01 ITU= 0 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00123 0.00598 0.01690 0.01837 0.02065 Eigenvalues --- 0.02112 0.02141 0.02182 0.02205 0.02210 Eigenvalues --- 0.02228 0.02245 0.02345 0.03365 0.06841 Eigenvalues --- 0.07165 0.14557 0.15724 0.15973 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16030 0.16110 Eigenvalues --- 0.16150 0.19875 0.21998 0.22005 0.23319 Eigenvalues --- 0.24003 0.26423 0.30703 0.31354 0.32533 Eigenvalues --- 0.34993 0.35081 0.35452 0.35502 0.35532 Eigenvalues --- 0.35587 0.35599 0.36326 0.38937 0.41777 Eigenvalues --- 0.42504 0.45763 0.46243 0.47229 0.47628 Eigenvalues --- 0.58953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 RFO step: Lambda=-9.81953043D-09. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.05799 -0.01997 -0.06954 0.03152 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013729 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83372 0.00001 0.00002 0.00002 0.00004 2.83376 R2 2.05938 0.00001 0.00002 0.00001 0.00003 2.05941 R3 2.07124 0.00001 0.00003 0.00000 0.00003 2.07127 R4 2.06635 0.00001 0.00004 -0.00000 0.00003 2.06638 R5 2.52866 0.00000 0.00001 -0.00001 0.00001 2.52867 R6 2.05400 -0.00000 -0.00000 -0.00001 -0.00001 2.05399 R7 2.78424 -0.00000 0.00001 -0.00001 -0.00001 2.78424 R8 2.05447 0.00000 0.00000 0.00001 0.00001 2.05448 R9 2.65060 0.00001 0.00000 0.00002 0.00002 2.65062 R10 2.64890 -0.00001 0.00000 -0.00002 -0.00001 2.64889 R11 2.62354 -0.00000 -0.00000 -0.00001 -0.00001 2.62353 R12 2.04962 -0.00000 0.00000 -0.00000 -0.00000 2.04962 R13 2.63027 0.00000 -0.00000 0.00001 0.00000 2.63027 R14 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 R15 2.62857 -0.00000 -0.00000 -0.00000 -0.00000 2.62857 R16 2.04743 -0.00000 0.00000 -0.00000 0.00000 2.04743 R17 2.62704 0.00000 0.00000 0.00001 0.00001 2.62705 R18 2.04826 0.00000 0.00000 -0.00000 0.00000 2.04826 R19 2.04456 0.00000 -0.00001 0.00001 0.00000 2.04456 A1 1.96463 -0.00001 -0.00001 -0.00009 -0.00010 1.96453 A2 1.94472 -0.00000 -0.00001 0.00001 -0.00001 1.94471 A3 1.92042 0.00000 -0.00000 0.00001 0.00001 1.92042 A4 1.88288 0.00001 0.00001 0.00004 0.00004 1.88292 A5 1.88899 0.00001 0.00001 0.00002 0.00002 1.88901 A6 1.85816 0.00000 0.00001 0.00003 0.00004 1.85821 A7 2.24502 -0.00002 0.00002 -0.00013 -0.00011 2.24491 A8 2.00727 0.00002 -0.00000 0.00009 0.00009 2.00736 A9 2.03040 0.00001 -0.00002 0.00004 0.00002 2.03042 A10 2.25344 0.00001 0.00008 -0.00001 0.00007 2.25351 A11 2.03515 0.00000 -0.00003 0.00004 0.00001 2.03516 A12 1.99403 -0.00001 -0.00006 -0.00003 -0.00009 1.99395 A13 2.07408 -0.00001 -0.00005 -0.00004 -0.00009 2.07399 A14 2.15253 0.00001 0.00006 0.00003 0.00009 2.15262 A15 2.05605 0.00000 -0.00001 0.00001 -0.00000 2.05604 A16 2.11674 0.00000 0.00001 0.00000 0.00001 2.11676 A17 2.07817 -0.00000 -0.00001 -0.00001 -0.00001 2.07815 A18 2.08823 0.00000 -0.00000 0.00001 0.00000 2.08824 A19 2.09664 -0.00000 -0.00000 -0.00001 -0.00001 2.09663 A20 2.09059 0.00000 0.00000 0.00001 0.00001 2.09059 A21 2.09594 0.00000 0.00000 0.00000 0.00000 2.09595 A22 2.08385 0.00000 -0.00000 0.00000 -0.00000 2.08385 A23 2.09972 0.00000 0.00000 0.00000 0.00001 2.09972 A24 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A25 2.10168 0.00000 0.00001 0.00001 0.00001 2.10169 A26 2.09420 -0.00000 -0.00000 -0.00000 -0.00001 2.09419 A27 2.08725 -0.00000 -0.00000 -0.00000 -0.00001 2.08725 A28 2.11098 -0.00000 -0.00000 -0.00001 -0.00001 2.11097 A29 2.08904 0.00000 0.00002 0.00001 0.00003 2.08907 A30 2.08265 -0.00000 -0.00002 0.00000 -0.00002 2.08263 D1 -0.29501 0.00000 -0.00003 -0.00000 -0.00003 -0.29504 D2 2.81121 0.00000 -0.00002 -0.00001 -0.00003 2.81118 D3 1.82290 -0.00000 -0.00004 -0.00002 -0.00005 1.82285 D4 -1.35407 -0.00000 -0.00003 -0.00002 -0.00005 -1.35412 D5 -2.40344 0.00000 -0.00003 0.00003 0.00000 -2.40344 D6 0.70278 0.00000 -0.00002 0.00002 0.00000 0.70278 D7 -0.03916 0.00000 0.00007 0.00002 0.00009 -0.03907 D8 3.06377 -0.00000 -0.00001 0.00001 -0.00001 3.06376 D9 3.13820 0.00000 0.00006 0.00003 0.00009 3.13829 D10 -0.04205 -0.00000 -0.00002 0.00001 -0.00001 -0.04206 D11 2.54528 -0.00000 0.00013 -0.00003 0.00010 2.54538 D12 -0.63225 -0.00000 0.00012 -0.00002 0.00010 -0.63214 D13 -0.55840 0.00000 0.00021 -0.00001 0.00020 -0.55821 D14 2.54726 0.00000 0.00020 -0.00001 0.00020 2.54745 D15 3.13925 0.00000 0.00001 0.00001 0.00002 3.13927 D16 -0.01204 0.00000 0.00001 0.00005 0.00006 -0.01199 D17 0.03160 0.00000 0.00002 -0.00000 0.00002 0.03161 D18 -3.11970 0.00000 0.00001 0.00004 0.00005 -3.11964 D19 -3.13194 0.00000 0.00000 0.00000 0.00001 -3.13193 D20 -0.02518 0.00000 0.00001 -0.00001 -0.00000 -0.02519 D21 -0.02593 -0.00000 -0.00001 0.00001 0.00000 -0.02592 D22 3.08082 -0.00000 0.00000 -0.00001 -0.00000 3.08082 D23 -0.01524 0.00000 -0.00002 0.00001 -0.00000 -0.01525 D24 3.13155 -0.00000 -0.00002 -0.00002 -0.00004 3.13151 D25 3.13611 -0.00000 -0.00001 -0.00003 -0.00004 3.13606 D26 -0.00029 -0.00000 -0.00002 -0.00006 -0.00008 -0.00037 D27 -0.00759 -0.00000 0.00001 -0.00003 -0.00003 -0.00762 D28 -3.13547 0.00000 0.00002 -0.00001 0.00001 -3.13546 D29 3.12879 0.00000 0.00001 -0.00000 0.00001 3.12880 D30 0.00091 0.00000 0.00002 0.00002 0.00004 0.00095 D31 0.01314 0.00000 0.00000 0.00004 0.00004 0.01318 D32 -3.11712 0.00000 0.00001 0.00004 0.00006 -3.11706 D33 3.14102 0.00000 -0.00000 0.00002 0.00001 3.14103 D34 0.01076 0.00000 0.00001 0.00002 0.00003 0.01078 D35 0.00401 -0.00000 -0.00000 -0.00003 -0.00003 0.00398 D36 -3.10287 -0.00000 -0.00001 -0.00001 -0.00003 -3.10289 D37 3.13431 -0.00000 -0.00002 -0.00003 -0.00005 3.13427 D38 0.02744 -0.00000 -0.00002 -0.00002 -0.00004 0.02740 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000419 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-6.847821D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4995 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0898 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0961 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3381 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0869 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4734 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0872 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4026 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4017 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3883 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0846 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3919 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0838 -DE/DX = 0.0 ! ! R15 R(7,8) 1.391 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0835 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3902 -DE/DX = 0.0 ! ! R18 R(8,11) 1.0839 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,17) 112.5649 -DE/DX = 0.0 ! ! A2 A(2,1,18) 111.4243 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.0317 -DE/DX = 0.0 ! ! A4 A(17,1,18) 107.8809 -DE/DX = 0.0 ! ! A5 A(17,1,19) 108.231 -DE/DX = 0.0 ! ! A6 A(18,1,19) 106.4649 -DE/DX = 0.0 ! ! A7 A(1,2,3) 128.6303 -DE/DX = 0.0 ! ! A8 A(1,2,16) 115.0082 -DE/DX = 0.0 ! ! A9 A(3,2,16) 116.3332 -DE/DX = 0.0 ! ! A10 A(2,3,4) 129.1124 -DE/DX = 0.0 ! ! A11 A(2,3,15) 116.6052 -DE/DX = 0.0 ! ! A12 A(4,3,15) 114.2498 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.8358 -DE/DX = 0.0 ! ! A14 A(3,4,9) 123.3309 -DE/DX = 0.0 ! ! A15 A(5,4,9) 117.8027 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.2805 -DE/DX = 0.0 ! ! A17 A(4,5,14) 119.0702 -DE/DX = 0.0 ! ! A18 A(6,5,14) 119.647 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1288 -DE/DX = 0.0 ! ! A20 A(5,6,13) 119.7818 -DE/DX = 0.0 ! ! A21 A(7,6,13) 120.0887 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.3958 -DE/DX = 0.0 ! ! A23 A(6,7,12) 120.3048 -DE/DX = 0.0 ! ! A24 A(8,7,12) 120.2947 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.4173 -DE/DX = 0.0 ! ! A26 A(7,8,11) 119.9888 -DE/DX = 0.0 ! ! A27 A(9,8,11) 119.5907 -DE/DX = 0.0 ! ! A28 A(4,9,8) 120.95 -DE/DX = 0.0 ! ! A29 A(4,9,10) 119.6931 -DE/DX = 0.0 ! ! A30 A(8,9,10) 119.3271 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -16.903 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) 161.0703 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 104.4444 -DE/DX = 0.0 ! ! D4 D(18,1,2,16) -77.5822 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -137.7072 -DE/DX = 0.0 ! ! D6 D(19,1,2,16) 40.2662 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -2.2439 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) 175.5412 -DE/DX = 0.0 ! ! D9 D(16,2,3,4) 179.8055 -DE/DX = 0.0 ! ! D10 D(16,2,3,15) -2.4095 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 145.8337 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -36.225 -DE/DX = 0.0 ! ! D13 D(15,3,4,5) -31.9942 -DE/DX = 0.0 ! ! D14 D(15,3,4,9) 145.9471 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 179.8658 -DE/DX = 0.0 ! ! D16 D(3,4,5,14) -0.69 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) 1.8103 -DE/DX = 0.0 ! ! D18 D(9,4,5,14) -178.7454 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) -179.4467 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) -1.4429 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) -1.4855 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) 176.5183 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.8733 -DE/DX = 0.0 ! ! D24 D(4,5,6,13) 179.4246 -DE/DX = 0.0 ! ! D25 D(14,5,6,7) 179.6856 -DE/DX = 0.0 ! ! D26 D(14,5,6,13) -0.0165 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.435 -DE/DX = 0.0 ! ! D28 D(5,6,7,12) -179.6492 -DE/DX = 0.0 ! ! D29 D(13,6,7,8) 179.2662 -DE/DX = 0.0 ! ! D30 D(13,6,7,12) 0.052 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 0.7528 -DE/DX = 0.0 ! ! D32 D(6,7,8,11) -178.5979 -DE/DX = 0.0 ! ! D33 D(12,7,8,9) 179.9671 -DE/DX = 0.0 ! ! D34 D(12,7,8,11) 0.6164 -DE/DX = 0.0 ! ! D35 D(7,8,9,4) 0.2297 -DE/DX = 0.0 ! ! D36 D(7,8,9,10) -177.7813 -DE/DX = 0.0 ! ! D37 D(11,8,9,4) 179.583 -DE/DX = 0.0 ! ! D38 D(11,8,9,10) 1.572 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185419 0.371840 0.105879 2 6 0 0.009450 -0.132380 1.507101 3 6 0 0.944055 -0.353817 2.438777 4 6 0 2.406994 -0.209085 2.340565 5 6 0 3.122117 0.215578 3.470015 6 6 0 4.501765 0.366452 3.434963 7 6 0 5.206751 0.077978 2.270016 8 6 0 4.517403 -0.370269 1.148098 9 6 0 3.135181 -0.514668 1.182450 10 1 0 2.620712 -0.898933 0.311680 11 1 0 5.059244 -0.619429 0.243030 12 1 0 6.284084 0.189285 2.241210 13 1 0 5.028906 0.705052 4.319316 14 1 0 2.581156 0.437703 4.383471 15 1 0 0.589917 -0.652324 3.422362 16 1 0 -1.020481 -0.310130 1.805537 17 1 0 1.155910 0.842277 -0.050482 18 1 0 0.081512 -0.436850 -0.626619 19 1 0 -0.591660 1.104420 -0.128932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499542 0.000000 3 C 2.558226 1.338111 0.000000 4 C 3.204168 2.539442 1.473358 0.000000 5 C 4.468335 3.696322 2.476210 1.402639 0.000000 6 C 5.451024 4.913896 3.764104 2.432491 1.388316 7 C 5.475730 5.257207 4.287832 2.815319 2.409280 8 C 4.516971 4.528478 3.799334 2.429358 2.771523 9 C 3.262820 3.165713 2.530863 1.401737 2.401330 10 H 2.754609 2.972428 2.762765 2.153587 3.386535 11 H 4.975499 5.228337 4.671898 3.406238 3.855273 12 H 6.464261 6.325616 5.371211 3.898768 3.392446 13 H 6.428332 5.814188 4.619918 3.409622 2.144002 14 H 4.903232 3.900278 2.662412 2.149915 1.084610 15 H 3.494509 2.067730 1.087180 2.160675 2.677230 16 H 2.192741 1.086929 2.064534 3.470454 4.495327 17 H 1.089776 2.165732 2.769826 2.896150 4.080763 18 H 1.096052 2.156538 3.185518 3.776761 5.143282 19 H 1.093463 2.137197 3.328363 4.100688 5.247342 6 7 8 9 10 6 C 0.000000 7 C 1.391878 0.000000 8 C 2.402655 1.390980 0.000000 9 C 2.778082 2.413593 1.390169 0.000000 10 H 3.859333 3.387776 2.139279 1.081932 0.000000 11 H 3.386913 2.148676 1.083892 2.143712 2.455457 12 H 2.152463 1.083451 2.151547 3.395896 4.281074 13 H 1.083794 2.150461 3.387414 3.861844 4.943006 14 H 2.143242 3.389667 3.856100 3.385335 4.285749 15 H 4.042353 4.814187 4.547195 3.393306 3.723076 16 H 5.797240 6.256579 5.577096 4.207089 3.979520 17 H 4.854841 4.730558 3.769151 2.697950 2.304044 18 H 6.056432 5.909621 4.778199 3.550166 2.746173 19 H 6.260106 6.358467 5.468824 4.269720 3.811417 11 12 13 14 15 11 H 0.000000 12 H 2.479309 0.000000 13 H 4.286173 2.481937 0.000000 14 H 4.939808 4.285169 2.463143 0.000000 15 H 5.484899 5.875965 4.727750 2.465141 0.000000 16 H 6.284914 7.334568 6.629085 4.491857 2.307510 17 H 4.178367 5.654770 5.840725 4.674928 3.822935 18 H 5.056425 6.862098 7.088224 5.666927 4.086460 19 H 5.919690 7.330137 7.178940 5.556352 4.134485 16 17 18 19 16 H 0.000000 17 H 3.083752 0.000000 18 H 2.673168 1.767040 0.000000 19 H 2.434544 1.768863 1.753957 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 2.872641 0.876001 -0.517337 2 6 0 2.576853 -0.456413 0.103800 3 6 0 1.387509 -1.002747 0.382224 4 6 0 0.039328 -0.436911 0.200500 5 6 0 -1.014222 -1.296342 -0.144184 6 6 0 -2.304910 -0.818018 -0.325160 7 6 0 -2.579933 0.534824 -0.147669 8 6 0 -1.552996 1.397722 0.220614 9 6 0 -0.259702 0.918657 0.395133 10 1 0 0.518260 1.598281 0.716791 11 1 0 -1.760915 2.448928 0.383578 12 1 0 -3.587267 0.910231 -0.282624 13 1 0 -3.098957 -1.502350 -0.600455 14 1 0 -0.809695 -2.352859 -0.279537 15 1 0 1.396899 -2.019273 0.767641 16 1 0 3.450379 -1.063801 0.326170 17 1 0 2.005469 1.305526 -1.018469 18 1 0 3.221003 1.597783 0.230328 19 1 0 3.677405 0.776890 -1.250954 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7993061 1.0739931 0.8791570 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18535 -10.17641 -10.17550 -10.17535 -10.17443 Alpha occ. eigenvalues -- -10.17428 -10.17411 -10.17202 -10.16768 -0.86465 Alpha occ. eigenvalues -- -0.80373 -0.75363 -0.74882 -0.69121 -0.61398 Alpha occ. eigenvalues -- -0.60902 -0.55330 -0.50552 -0.48320 -0.46204 Alpha occ. eigenvalues -- -0.44533 -0.42644 -0.42549 -0.41621 -0.38193 Alpha occ. eigenvalues -- -0.37775 -0.36897 -0.34595 -0.33667 -0.29032 Alpha occ. eigenvalues -- -0.25897 -0.23082 Alpha virt. eigenvalues -- -0.03621 -0.01618 0.00065 0.01349 0.01822 Alpha virt. eigenvalues -- 0.02695 0.03480 0.03723 0.04697 0.05490 Alpha virt. eigenvalues -- 0.05751 0.06316 0.06942 0.07084 0.08735 Alpha virt. eigenvalues -- 0.09261 0.09680 0.10401 0.11363 0.12773 Alpha virt. eigenvalues -- 0.12939 0.13551 0.13695 0.14096 0.14421 Alpha virt. eigenvalues -- 0.15524 0.16633 0.17273 0.17379 0.17664 Alpha virt. eigenvalues -- 0.18113 0.18795 0.19073 0.20210 0.20272 Alpha virt. eigenvalues -- 0.20672 0.21665 0.22144 0.22528 0.23012 Alpha virt. eigenvalues -- 0.23202 0.23339 0.23989 0.24905 0.25533 Alpha virt. eigenvalues -- 0.26109 0.26476 0.26880 0.27855 0.28382 Alpha virt. eigenvalues -- 0.29801 0.31771 0.32594 0.32752 0.33199 Alpha virt. eigenvalues -- 0.36936 0.39630 0.40953 0.42772 0.43535 Alpha virt. eigenvalues -- 0.47176 0.49349 0.50087 0.51168 0.51608 Alpha virt. eigenvalues -- 0.52503 0.52564 0.52954 0.53791 0.54466 Alpha virt. eigenvalues -- 0.55234 0.56331 0.57014 0.59371 0.59709 Alpha virt. eigenvalues -- 0.59849 0.60075 0.62187 0.63164 0.63929 Alpha virt. eigenvalues -- 0.64386 0.64833 0.65313 0.65995 0.67450 Alpha virt. eigenvalues -- 0.67764 0.68690 0.69368 0.70481 0.70892 Alpha virt. eigenvalues -- 0.71876 0.73564 0.74224 0.76512 0.77829 Alpha virt. eigenvalues -- 0.78173 0.78541 0.79802 0.80370 0.81087 Alpha virt. eigenvalues -- 0.82245 0.82628 0.83035 0.84553 0.85881 Alpha virt. eigenvalues -- 0.86913 0.88272 0.89438 0.92075 0.93566 Alpha virt. eigenvalues -- 0.95718 1.00205 1.01859 1.04383 1.06294 Alpha virt. eigenvalues -- 1.08155 1.09578 1.12143 1.15148 1.15403 Alpha virt. eigenvalues -- 1.16629 1.20689 1.22224 1.24322 1.25581 Alpha virt. eigenvalues -- 1.26137 1.27906 1.30405 1.31096 1.32563 Alpha virt. eigenvalues -- 1.33368 1.35078 1.35369 1.36760 1.39099 Alpha virt. eigenvalues -- 1.43412 1.46290 1.46410 1.48290 1.50555 Alpha virt. eigenvalues -- 1.51305 1.52232 1.55388 1.57474 1.59372 Alpha virt. eigenvalues -- 1.63168 1.65453 1.67292 1.69051 1.72225 Alpha virt. eigenvalues -- 1.75287 1.78360 1.79428 1.81460 1.84479 Alpha virt. eigenvalues -- 1.91660 1.92920 1.95693 2.00739 2.05217 Alpha virt. eigenvalues -- 2.11162 2.16648 2.18674 2.20788 2.22786 Alpha virt. eigenvalues -- 2.26153 2.29177 2.32829 2.34272 2.34491 Alpha virt. eigenvalues -- 2.36255 2.41934 2.51495 2.55215 2.56916 Alpha virt. eigenvalues -- 2.59745 2.64836 2.65821 2.66885 2.68044 Alpha virt. eigenvalues -- 2.70772 2.74211 2.75469 2.75986 2.77399 Alpha virt. eigenvalues -- 2.77944 2.81446 2.84285 2.84542 2.86238 Alpha virt. eigenvalues -- 2.86456 2.89548 2.92459 2.94289 2.97834 Alpha virt. eigenvalues -- 3.00017 3.06496 3.09276 3.09644 3.11525 Alpha virt. eigenvalues -- 3.12554 3.14338 3.16895 3.19731 3.22399 Alpha virt. eigenvalues -- 3.24117 3.24481 3.27305 3.28278 3.29915 Alpha virt. eigenvalues -- 3.30429 3.32487 3.33175 3.34034 3.38136 Alpha virt. eigenvalues -- 3.40343 3.41947 3.44090 3.46696 3.47624 Alpha virt. eigenvalues -- 3.48479 3.50034 3.52678 3.53269 3.55954 Alpha virt. eigenvalues -- 3.58175 3.59257 3.60555 3.61199 3.62350 Alpha virt. eigenvalues -- 3.64546 3.65807 3.66819 3.70737 3.71413 Alpha virt. eigenvalues -- 3.73189 3.74740 3.75715 3.78116 3.79771 Alpha virt. eigenvalues -- 3.83508 3.84266 3.87273 3.88129 3.92045 Alpha virt. eigenvalues -- 3.94383 3.95228 3.97531 3.99801 4.10529 Alpha virt. eigenvalues -- 4.13281 4.20059 4.22274 4.28330 4.45303 Alpha virt. eigenvalues -- 4.54096 4.56805 4.65804 4.79391 4.82458 Alpha virt. eigenvalues -- 5.04039 5.29673 23.66051 23.81706 23.99864 Alpha virt. eigenvalues -- 24.01871 24.03028 24.08005 24.11286 24.13749 Alpha virt. eigenvalues -- 24.26140 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.313913 0.205110 0.097789 -0.310212 0.036523 -0.014504 2 C 0.205110 5.310524 0.508696 -0.379411 -0.038331 -0.066396 3 C 0.097789 0.508696 5.852959 -0.692847 0.480524 -0.225533 4 C -0.310212 -0.379411 -0.692847 6.883830 -0.926997 0.461290 5 C 0.036523 -0.038331 0.480524 -0.926997 7.208965 -0.186955 6 C -0.014504 -0.066396 -0.225533 0.461290 -0.186955 5.533435 7 C 0.015816 0.003815 0.078512 -0.554993 0.379073 0.252829 8 C -0.047696 0.040347 -0.084375 0.300386 -0.582365 0.274585 9 C 0.131615 0.146525 0.086592 0.013904 -0.476813 -0.258584 10 H -0.006871 0.003169 -0.004377 -0.082898 0.009408 -0.005486 11 H 0.000013 -0.000035 0.000290 0.036997 -0.004427 0.024617 12 H -0.000057 -0.000148 0.000237 -0.000294 0.026374 -0.071689 13 H -0.000030 0.000605 0.000544 0.025555 -0.051997 0.416815 14 H -0.000271 0.002603 0.003091 -0.130480 0.479892 -0.047592 15 H 0.006965 -0.029634 0.394431 -0.054203 0.008139 0.011805 16 H -0.063435 0.379941 -0.032401 0.046332 -0.005496 0.001196 17 H 0.421766 -0.065515 -0.007932 -0.008242 -0.018166 0.001416 18 H 0.443911 -0.063179 -0.020185 0.032482 0.010592 0.000221 19 H 0.376371 -0.028973 0.011315 0.005989 -0.000644 -0.000043 7 8 9 10 11 12 1 C 0.015816 -0.047696 0.131615 -0.006871 0.000013 -0.000057 2 C 0.003815 0.040347 0.146525 0.003169 -0.000035 -0.000148 3 C 0.078512 -0.084375 0.086592 -0.004377 0.000290 0.000237 4 C -0.554993 0.300386 0.013904 -0.082898 0.036997 -0.000294 5 C 0.379073 -0.582365 -0.476813 0.009408 -0.004427 0.026374 6 C 0.252829 0.274585 -0.258584 -0.005486 0.024617 -0.071689 7 C 5.203621 0.232105 0.164704 0.026054 -0.071665 0.424721 8 C 0.232105 5.548601 0.111647 -0.070571 0.432565 -0.068348 9 C 0.164704 0.111647 6.371794 0.464161 -0.083399 0.024885 10 H 0.026054 -0.070571 0.464161 0.579273 -0.006236 -0.000423 11 H -0.071665 0.432565 -0.083399 -0.006236 0.594677 -0.005768 12 H 0.424721 -0.068348 0.024885 -0.000423 -0.005768 0.593826 13 H -0.071510 0.023063 -0.007760 0.000110 -0.000439 -0.005664 14 H 0.032997 -0.008773 -0.002320 -0.000459 0.000106 -0.000422 15 H -0.000377 -0.003237 -0.018449 0.000185 0.000027 -0.000003 16 H -0.000377 0.000425 -0.001596 -0.000335 -0.000002 0.000000 17 H -0.000184 -0.003718 0.054975 -0.004124 -0.000034 0.000004 18 H -0.000296 -0.010280 -0.032148 -0.000141 0.000022 0.000000 19 H -0.000253 0.001869 -0.000082 0.000648 -0.000003 -0.000000 13 14 15 16 17 18 1 C -0.000030 -0.000271 0.006965 -0.063435 0.421766 0.443911 2 C 0.000605 0.002603 -0.029634 0.379941 -0.065515 -0.063179 3 C 0.000544 0.003091 0.394431 -0.032401 -0.007932 -0.020185 4 C 0.025555 -0.130480 -0.054203 0.046332 -0.008242 0.032482 5 C -0.051997 0.479892 0.008139 -0.005496 -0.018166 0.010592 6 C 0.416815 -0.047592 0.011805 0.001196 0.001416 0.000221 7 C -0.071510 0.032997 -0.000377 -0.000377 -0.000184 -0.000296 8 C 0.023063 -0.008773 -0.003237 0.000425 -0.003718 -0.010280 9 C -0.007760 -0.002320 -0.018449 -0.001596 0.054975 -0.032148 10 H 0.000110 -0.000459 0.000185 -0.000335 -0.004124 -0.000141 11 H -0.000439 0.000106 0.000027 -0.000002 -0.000034 0.000022 12 H -0.005664 -0.000422 -0.000003 0.000000 0.000004 0.000000 13 H 0.594334 -0.006671 -0.000014 -0.000001 -0.000001 -0.000000 14 H -0.006671 0.590073 0.005152 -0.000087 -0.000039 0.000007 15 H -0.000014 0.005152 0.611107 -0.014250 0.000010 -0.000298 16 H -0.000001 -0.000087 -0.014250 0.608236 0.006418 0.000710 17 H -0.000001 -0.000039 0.000010 0.006418 0.543936 -0.033685 18 H -0.000000 0.000007 -0.000298 0.000710 -0.033685 0.571136 19 H 0.000000 -0.000004 -0.000176 -0.006660 -0.023554 -0.033645 19 1 C 0.376371 2 C -0.028973 3 C 0.011315 4 C 0.005989 5 C -0.000644 6 C -0.000043 7 C -0.000253 8 C 0.001869 9 C -0.000082 10 H 0.000648 11 H -0.000003 12 H -0.000000 13 H 0.000000 14 H -0.000004 15 H -0.000176 16 H -0.006660 17 H -0.023554 18 H -0.033645 19 H 0.574974 Mulliken charges: 1 1 C -0.606716 2 C 0.070287 3 C -0.447330 4 C 1.333812 5 C -0.347302 6 C -0.101428 7 C -0.114592 8 C -0.086229 9 C -0.689652 10 H 0.098912 11 H 0.082696 12 H 0.082767 13 H 0.083062 14 H 0.083194 15 H 0.082820 16 H 0.081382 17 H 0.136669 18 H 0.134776 19 H 0.122872 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.212399 2 C 0.151669 3 C -0.364509 4 C 1.333812 5 C -0.264108 6 C -0.018366 7 C -0.031825 8 C -0.003533 9 C -0.590740 Electronic spatial extent (au): = 1347.7808 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2758 Y= 0.2376 Z= -0.1272 Tot= 0.3856 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.3160 YY= -50.6283 ZZ= -58.8389 XY= 0.4339 XZ= 0.8479 YZ= 0.5441 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6117 YY= 2.2995 ZZ= -5.9112 XY= 0.4339 XZ= 0.8479 YZ= 0.5441 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5524 YYY= -0.5719 ZZZ= -1.6958 XYY= -3.0609 XXY= 1.6194 XXZ= -5.5527 XZZ= 3.7884 YZZ= 0.8672 YYZ= 2.6046 XYZ= -2.7556 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1283.6005 YYYY= -397.0788 ZZZZ= -121.1030 XXXY= -4.8056 XXXZ= 9.2113 YYYX= -3.0762 YYYZ= 5.2331 ZZZX= -5.0030 ZZZY= -0.8642 XXYY= -285.5017 XXZZ= -262.6052 YYZZ= -93.3700 XXYZ= 2.6245 YYXZ= 7.1856 ZZXY= 4.0336 N-N= 3.953837713127D+02 E-N=-1.599802192744D+03 KE= 3.474786966736D+02 B after Tr= 0.059585 0.148055 -0.018933 Rot= 0.999865 -0.015710 0.002756 -0.003985 Ang= -1.88 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=1.49954226 B2=1.33811066 B3=1.47335846 B4=1.4026391 B5=1.38831594 B6=1.39187765 B7=1.39097984 B8=1.40173725 B9=1.08193212 B10=1.08389151 B11=1.08345081 B12=1.08379375 B13=1.0846105 B14=1.08718008 B15=1.08692938 B16=1.08977629 B17=1.09605152 B18=1.09346327 A1=128.63025241 A2=129.11243165 A3=118.83575654 A4=121.28054619 A5=120.12884737 A6=119.39575959 A7=117.80274236 A8=119.69312956 A9=119.59073874 A10=120.30484109 A11=120.08865934 A12=119.6469728 A13=114.24975747 A14=115.00821283 A15=112.56490439 A16=111.42426134 A17=110.03169444 D1=-2.24385488 D2=145.83371211 D3=179.86575997 D4=-0.87327237 D5=-0.43495817 D6=1.81028968 D7=176.51826721 D8=179.58296733 D9=-179.64917716 D10=179.26621315 D11=179.68560948 D12=-31.9942034 D13=177.97334264 D14=-16.90302293 D15=104.444409 D16=-137.70715886 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-311+G(2d,p)\C9H10\ESSELMAN\20-Aug-2 025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C9H10 cis beta-methylstyrene C 1\\0,1\C,0.1854193948,0.3718400792,0.1058790864\C,0.0094498255,-0.1323 798253,1.5071014087\C,0.9440547732,-0.3538172552,2.4387768815\C,2.4069 943468,-0.209085188,2.3405649273\C,3.1221165075,0.2155781151,3.4700151 595\C,4.5017648656,0.3664519048,3.4349628149\C,5.206750956,0.077977952 2,2.2700161268\C,4.5174029885,-0.37026861,1.1480984259\C,3.1351810484, -0.5146677529,1.182449762\H,2.6207124952,-0.8989325884,0.3116801324\H, 5.0592437135,-0.6194294912,0.2430303155\H,6.2840840047,0.1892854554,2. 2412098363\H,5.0289060597,0.7050516859,4.3193163908\H,2.5811555005,0.4 377029273,4.3834710649\H,0.5899168598,-0.6523240106,3.4223624585\H,-1. 0204806193,-0.3101300753,1.8055366678\H,1.1559100466,0.8422774538,-0.0 504824328\H,0.0815121141,-0.4368496039,-0.6266188411\H,-0.5916604672,1 .1044195993,-0.1289316106\\Version=ES64L-G16RevC.01\State=1-A\HF=-349. 065505\RMSD=5.287e-09\RMSF=6.567e-06\Dipole=-0.0702736,0.0410979,-0.12 80032\Quadrupole=2.3912836,-4.2721486,1.880865,0.369349,0.540296,1.098 613\PG=C01 [X(C9H10)]\\@ The archive entry for this job was punched. NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 1 hours 27 minutes 27.8 seconds. Elapsed time: 0 days 0 hours 5 minutes 33.3 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 20 20:25:05 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=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-1704971/273136/Gau-57135.chk" ------------------------------- C9H10 cis beta-methylstyrene C1 ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1854193948,0.3718400792,0.1058790864 C,0,0.0094498255,-0.1323798253,1.5071014087 C,0,0.9440547732,-0.3538172552,2.4387768815 C,0,2.4069943468,-0.209085188,2.3405649273 C,0,3.1221165075,0.2155781151,3.4700151595 C,0,4.5017648656,0.3664519048,3.4349628149 C,0,5.206750956,0.0779779522,2.2700161268 C,0,4.5174029885,-0.37026861,1.1480984259 C,0,3.1351810484,-0.5146677529,1.182449762 H,0,2.6207124952,-0.8989325884,0.3116801324 H,0,5.0592437135,-0.6194294912,0.2430303155 H,0,6.2840840047,0.1892854554,2.2412098363 H,0,5.0289060597,0.7050516859,4.3193163908 H,0,2.5811555005,0.4377029273,4.3834710649 H,0,0.5899168598,-0.6523240106,3.4223624585 H,0,-1.0204806193,-0.3101300753,1.8055366678 H,0,1.1559100466,0.8422774538,-0.0504824328 H,0,0.0815121141,-0.4368496039,-0.6266188411 H,0,-0.5916604672,1.1044195993,-0.1289316106 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4995 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0898 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0961 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0935 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3381 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0869 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4734 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0872 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4026 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.4017 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3883 calculate D2E/DX2 analytically ! ! R12 R(5,14) 1.0846 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3919 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.391 calculate D2E/DX2 analytically ! ! R16 R(7,12) 1.0835 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.3902 calculate D2E/DX2 analytically ! ! R18 R(8,11) 1.0839 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.0819 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 112.5649 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 111.4243 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 110.0317 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 107.8809 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 108.231 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 106.4649 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 128.6303 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 115.0082 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 116.3332 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 129.1124 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 116.6052 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 114.2498 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.8358 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 123.3309 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 117.8027 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.2805 calculate D2E/DX2 analytically ! ! A17 A(4,5,14) 119.0702 calculate D2E/DX2 analytically ! ! A18 A(6,5,14) 119.647 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.1288 calculate D2E/DX2 analytically ! ! A20 A(5,6,13) 119.7818 calculate D2E/DX2 analytically ! ! A21 A(7,6,13) 120.0887 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.3958 calculate D2E/DX2 analytically ! ! A23 A(6,7,12) 120.3048 calculate D2E/DX2 analytically ! ! A24 A(8,7,12) 120.2947 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 120.4173 calculate D2E/DX2 analytically ! ! A26 A(7,8,11) 119.9888 calculate D2E/DX2 analytically ! ! A27 A(9,8,11) 119.5907 calculate D2E/DX2 analytically ! ! A28 A(4,9,8) 120.95 calculate D2E/DX2 analytically ! ! A29 A(4,9,10) 119.6931 calculate D2E/DX2 analytically ! ! A30 A(8,9,10) 119.3271 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) -16.903 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,16) 161.0703 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) 104.4444 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,16) -77.5822 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) -137.7072 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,16) 40.2662 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -2.2439 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,15) 175.5412 calculate D2E/DX2 analytically ! ! D9 D(16,2,3,4) 179.8055 calculate D2E/DX2 analytically ! ! D10 D(16,2,3,15) -2.4095 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 145.8337 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) -36.225 calculate D2E/DX2 analytically ! ! D13 D(15,3,4,5) -31.9942 calculate D2E/DX2 analytically ! ! D14 D(15,3,4,9) 145.9471 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) 179.8658 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,14) -0.69 calculate D2E/DX2 analytically ! ! D17 D(9,4,5,6) 1.8103 calculate D2E/DX2 analytically ! ! D18 D(9,4,5,14) -178.7454 calculate D2E/DX2 analytically ! ! D19 D(3,4,9,8) -179.4467 calculate D2E/DX2 analytically ! ! D20 D(3,4,9,10) -1.4429 calculate D2E/DX2 analytically ! ! D21 D(5,4,9,8) -1.4855 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,10) 176.5183 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -0.8733 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,13) 179.4246 calculate D2E/DX2 analytically ! ! D25 D(14,5,6,7) 179.6856 calculate D2E/DX2 analytically ! ! D26 D(14,5,6,13) -0.0165 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) -0.435 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,12) -179.6492 calculate D2E/DX2 analytically ! ! D29 D(13,6,7,8) 179.2662 calculate D2E/DX2 analytically ! ! D30 D(13,6,7,12) 0.052 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) 0.7528 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,11) -178.5979 calculate D2E/DX2 analytically ! ! D33 D(12,7,8,9) 179.9671 calculate D2E/DX2 analytically ! ! D34 D(12,7,8,11) 0.6164 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,4) 0.2297 calculate D2E/DX2 analytically ! ! D36 D(7,8,9,10) -177.7813 calculate D2E/DX2 analytically ! ! D37 D(11,8,9,4) 179.583 calculate D2E/DX2 analytically ! ! D38 D(11,8,9,10) 1.572 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 0.185419 0.371840 0.105879 2 6 0 0.009450 -0.132380 1.507101 3 6 0 0.944055 -0.353817 2.438777 4 6 0 2.406994 -0.209085 2.340565 5 6 0 3.122117 0.215578 3.470015 6 6 0 4.501765 0.366452 3.434963 7 6 0 5.206751 0.077978 2.270016 8 6 0 4.517403 -0.370269 1.148098 9 6 0 3.135181 -0.514668 1.182450 10 1 0 2.620712 -0.898933 0.311680 11 1 0 5.059244 -0.619429 0.243030 12 1 0 6.284084 0.189285 2.241210 13 1 0 5.028906 0.705052 4.319316 14 1 0 2.581156 0.437703 4.383471 15 1 0 0.589917 -0.652324 3.422362 16 1 0 -1.020481 -0.310130 1.805537 17 1 0 1.155910 0.842277 -0.050482 18 1 0 0.081512 -0.436850 -0.626619 19 1 0 -0.591660 1.104420 -0.128932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499542 0.000000 3 C 2.558226 1.338111 0.000000 4 C 3.204168 2.539442 1.473358 0.000000 5 C 4.468335 3.696322 2.476210 1.402639 0.000000 6 C 5.451024 4.913896 3.764104 2.432491 1.388316 7 C 5.475730 5.257207 4.287832 2.815319 2.409280 8 C 4.516971 4.528478 3.799334 2.429358 2.771523 9 C 3.262820 3.165713 2.530863 1.401737 2.401330 10 H 2.754609 2.972428 2.762765 2.153587 3.386535 11 H 4.975499 5.228337 4.671898 3.406238 3.855273 12 H 6.464261 6.325616 5.371211 3.898768 3.392446 13 H 6.428332 5.814188 4.619918 3.409622 2.144002 14 H 4.903232 3.900278 2.662412 2.149915 1.084610 15 H 3.494509 2.067730 1.087180 2.160675 2.677230 16 H 2.192741 1.086929 2.064534 3.470454 4.495327 17 H 1.089776 2.165732 2.769826 2.896150 4.080763 18 H 1.096052 2.156538 3.185518 3.776761 5.143282 19 H 1.093463 2.137197 3.328363 4.100688 5.247342 6 7 8 9 10 6 C 0.000000 7 C 1.391878 0.000000 8 C 2.402655 1.390980 0.000000 9 C 2.778082 2.413593 1.390169 0.000000 10 H 3.859333 3.387776 2.139279 1.081932 0.000000 11 H 3.386913 2.148676 1.083892 2.143712 2.455457 12 H 2.152463 1.083451 2.151547 3.395896 4.281074 13 H 1.083794 2.150461 3.387414 3.861844 4.943006 14 H 2.143242 3.389667 3.856100 3.385335 4.285749 15 H 4.042353 4.814187 4.547195 3.393306 3.723076 16 H 5.797240 6.256579 5.577096 4.207089 3.979520 17 H 4.854841 4.730558 3.769151 2.697950 2.304044 18 H 6.056432 5.909621 4.778199 3.550166 2.746173 19 H 6.260106 6.358467 5.468824 4.269720 3.811417 11 12 13 14 15 11 H 0.000000 12 H 2.479309 0.000000 13 H 4.286173 2.481937 0.000000 14 H 4.939808 4.285169 2.463143 0.000000 15 H 5.484899 5.875965 4.727750 2.465141 0.000000 16 H 6.284914 7.334568 6.629085 4.491857 2.307510 17 H 4.178367 5.654770 5.840725 4.674928 3.822935 18 H 5.056425 6.862098 7.088224 5.666927 4.086460 19 H 5.919690 7.330137 7.178940 5.556352 4.134485 16 17 18 19 16 H 0.000000 17 H 3.083752 0.000000 18 H 2.673168 1.767040 0.000000 19 H 2.434544 1.768863 1.753957 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 2.872641 0.876001 -0.517337 2 6 0 2.576853 -0.456413 0.103800 3 6 0 1.387509 -1.002747 0.382224 4 6 0 0.039328 -0.436911 0.200500 5 6 0 -1.014222 -1.296342 -0.144184 6 6 0 -2.304910 -0.818018 -0.325160 7 6 0 -2.579933 0.534824 -0.147669 8 6 0 -1.552996 1.397722 0.220614 9 6 0 -0.259702 0.918657 0.395133 10 1 0 0.518260 1.598281 0.716791 11 1 0 -1.760915 2.448928 0.383578 12 1 0 -3.587267 0.910231 -0.282624 13 1 0 -3.098957 -1.502350 -0.600455 14 1 0 -0.809695 -2.352859 -0.279537 15 1 0 1.396899 -2.019273 0.767641 16 1 0 3.450379 -1.063801 0.326170 17 1 0 2.005469 1.305526 -1.018469 18 1 0 3.221003 1.597783 0.230328 19 1 0 3.677405 0.776890 -1.250954 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7993061 1.0739931 0.8791570 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.3837713127 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= 303 RedAO= T EigKep= 2.09D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273136/Gau-57135.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) = -349.065504969 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 303 NBasis= 303 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 303 NOA= 32 NOB= 32 NVA= 271 NVB= 271 **** Warning!!: The largest alpha MO coefficient is 0.15436549D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1079044490. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.45D-14 1.67D-09 XBig12= 1.99D+02 1.07D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.45D-14 1.67D-09 XBig12= 3.30D+01 9.20D-01. 57 vectors produced by pass 2 Test12= 1.45D-14 1.67D-09 XBig12= 4.40D-01 1.07D-01. 57 vectors produced by pass 3 Test12= 1.45D-14 1.67D-09 XBig12= 1.62D-03 3.92D-03. 57 vectors produced by pass 4 Test12= 1.45D-14 1.67D-09 XBig12= 3.07D-06 1.97D-04. 41 vectors produced by pass 5 Test12= 1.45D-14 1.67D-09 XBig12= 3.96D-09 6.53D-06. 13 vectors produced by pass 6 Test12= 1.45D-14 1.67D-09 XBig12= 4.66D-12 2.59D-07. 3 vectors produced by pass 7 Test12= 1.45D-14 1.67D-09 XBig12= 6.81D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 342 with 60 vectors. Isotropic polarizability for W= 0.000000 110.34 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18535 -10.17641 -10.17550 -10.17535 -10.17443 Alpha occ. eigenvalues -- -10.17428 -10.17411 -10.17202 -10.16768 -0.86465 Alpha occ. eigenvalues -- -0.80373 -0.75363 -0.74882 -0.69121 -0.61398 Alpha occ. eigenvalues -- -0.60902 -0.55330 -0.50552 -0.48320 -0.46204 Alpha occ. eigenvalues -- -0.44533 -0.42644 -0.42549 -0.41621 -0.38193 Alpha occ. eigenvalues -- -0.37775 -0.36897 -0.34595 -0.33667 -0.29032 Alpha occ. eigenvalues -- -0.25897 -0.23082 Alpha virt. eigenvalues -- -0.03621 -0.01618 0.00065 0.01349 0.01822 Alpha virt. eigenvalues -- 0.02695 0.03480 0.03723 0.04697 0.05490 Alpha virt. eigenvalues -- 0.05751 0.06316 0.06942 0.07084 0.08735 Alpha virt. eigenvalues -- 0.09261 0.09680 0.10401 0.11363 0.12773 Alpha virt. eigenvalues -- 0.12939 0.13551 0.13695 0.14096 0.14421 Alpha virt. eigenvalues -- 0.15524 0.16633 0.17273 0.17379 0.17664 Alpha virt. eigenvalues -- 0.18113 0.18795 0.19073 0.20210 0.20272 Alpha virt. eigenvalues -- 0.20672 0.21665 0.22144 0.22528 0.23012 Alpha virt. eigenvalues -- 0.23202 0.23339 0.23989 0.24905 0.25533 Alpha virt. eigenvalues -- 0.26109 0.26476 0.26880 0.27855 0.28382 Alpha virt. eigenvalues -- 0.29801 0.31771 0.32594 0.32752 0.33199 Alpha virt. eigenvalues -- 0.36936 0.39630 0.40953 0.42772 0.43535 Alpha virt. eigenvalues -- 0.47176 0.49349 0.50087 0.51168 0.51608 Alpha virt. eigenvalues -- 0.52503 0.52564 0.52954 0.53791 0.54466 Alpha virt. eigenvalues -- 0.55234 0.56331 0.57014 0.59371 0.59709 Alpha virt. eigenvalues -- 0.59849 0.60075 0.62187 0.63164 0.63929 Alpha virt. eigenvalues -- 0.64386 0.64833 0.65313 0.65995 0.67450 Alpha virt. eigenvalues -- 0.67764 0.68690 0.69368 0.70481 0.70892 Alpha virt. eigenvalues -- 0.71876 0.73564 0.74224 0.76512 0.77829 Alpha virt. eigenvalues -- 0.78173 0.78541 0.79802 0.80370 0.81087 Alpha virt. eigenvalues -- 0.82245 0.82628 0.83035 0.84553 0.85881 Alpha virt. eigenvalues -- 0.86913 0.88272 0.89438 0.92075 0.93566 Alpha virt. eigenvalues -- 0.95718 1.00205 1.01859 1.04383 1.06294 Alpha virt. eigenvalues -- 1.08155 1.09578 1.12143 1.15148 1.15403 Alpha virt. eigenvalues -- 1.16629 1.20689 1.22224 1.24322 1.25581 Alpha virt. eigenvalues -- 1.26137 1.27906 1.30405 1.31096 1.32563 Alpha virt. eigenvalues -- 1.33368 1.35078 1.35369 1.36760 1.39099 Alpha virt. eigenvalues -- 1.43412 1.46290 1.46410 1.48290 1.50555 Alpha virt. eigenvalues -- 1.51305 1.52232 1.55388 1.57474 1.59372 Alpha virt. eigenvalues -- 1.63168 1.65453 1.67292 1.69051 1.72225 Alpha virt. eigenvalues -- 1.75287 1.78360 1.79428 1.81460 1.84479 Alpha virt. eigenvalues -- 1.91660 1.92920 1.95693 2.00739 2.05217 Alpha virt. eigenvalues -- 2.11162 2.16648 2.18674 2.20788 2.22786 Alpha virt. eigenvalues -- 2.26153 2.29177 2.32829 2.34272 2.34491 Alpha virt. eigenvalues -- 2.36255 2.41934 2.51495 2.55215 2.56916 Alpha virt. eigenvalues -- 2.59745 2.64836 2.65821 2.66885 2.68044 Alpha virt. eigenvalues -- 2.70772 2.74211 2.75469 2.75986 2.77399 Alpha virt. eigenvalues -- 2.77944 2.81446 2.84285 2.84542 2.86238 Alpha virt. eigenvalues -- 2.86456 2.89548 2.92459 2.94289 2.97834 Alpha virt. eigenvalues -- 3.00017 3.06496 3.09276 3.09644 3.11525 Alpha virt. eigenvalues -- 3.12554 3.14338 3.16895 3.19731 3.22399 Alpha virt. eigenvalues -- 3.24117 3.24481 3.27305 3.28278 3.29915 Alpha virt. eigenvalues -- 3.30429 3.32487 3.33175 3.34034 3.38136 Alpha virt. eigenvalues -- 3.40343 3.41947 3.44090 3.46696 3.47624 Alpha virt. eigenvalues -- 3.48479 3.50034 3.52678 3.53269 3.55954 Alpha virt. eigenvalues -- 3.58175 3.59257 3.60555 3.61199 3.62350 Alpha virt. eigenvalues -- 3.64546 3.65807 3.66819 3.70737 3.71413 Alpha virt. eigenvalues -- 3.73189 3.74740 3.75715 3.78116 3.79771 Alpha virt. eigenvalues -- 3.83508 3.84266 3.87273 3.88129 3.92045 Alpha virt. eigenvalues -- 3.94383 3.95228 3.97531 3.99801 4.10529 Alpha virt. eigenvalues -- 4.13281 4.20059 4.22274 4.28330 4.45303 Alpha virt. eigenvalues -- 4.54096 4.56805 4.65804 4.79391 4.82458 Alpha virt. eigenvalues -- 5.04039 5.29673 23.66051 23.81706 23.99864 Alpha virt. eigenvalues -- 24.01871 24.03028 24.08005 24.11285 24.13749 Alpha virt. eigenvalues -- 24.26140 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.313913 0.205110 0.097789 -0.310212 0.036523 -0.014504 2 C 0.205110 5.310523 0.508696 -0.379411 -0.038331 -0.066396 3 C 0.097789 0.508696 5.852959 -0.692848 0.480524 -0.225533 4 C -0.310212 -0.379411 -0.692848 6.883830 -0.926997 0.461290 5 C 0.036523 -0.038331 0.480524 -0.926997 7.208966 -0.186955 6 C -0.014504 -0.066396 -0.225533 0.461290 -0.186955 5.533436 7 C 0.015816 0.003815 0.078512 -0.554993 0.379073 0.252829 8 C -0.047696 0.040347 -0.084375 0.300386 -0.582365 0.274585 9 C 0.131615 0.146525 0.086591 0.013904 -0.476813 -0.258584 10 H -0.006871 0.003169 -0.004377 -0.082898 0.009408 -0.005486 11 H 0.000013 -0.000035 0.000290 0.036997 -0.004427 0.024617 12 H -0.000057 -0.000148 0.000237 -0.000294 0.026374 -0.071689 13 H -0.000030 0.000605 0.000544 0.025555 -0.051997 0.416815 14 H -0.000271 0.002603 0.003091 -0.130480 0.479893 -0.047592 15 H 0.006965 -0.029634 0.394431 -0.054203 0.008140 0.011805 16 H -0.063435 0.379941 -0.032401 0.046332 -0.005496 0.001196 17 H 0.421766 -0.065515 -0.007932 -0.008242 -0.018166 0.001416 18 H 0.443911 -0.063179 -0.020185 0.032482 0.010592 0.000221 19 H 0.376371 -0.028973 0.011315 0.005989 -0.000644 -0.000043 7 8 9 10 11 12 1 C 0.015816 -0.047696 0.131615 -0.006871 0.000013 -0.000057 2 C 0.003815 0.040347 0.146525 0.003169 -0.000035 -0.000148 3 C 0.078512 -0.084375 0.086591 -0.004377 0.000290 0.000237 4 C -0.554993 0.300386 0.013904 -0.082898 0.036997 -0.000294 5 C 0.379073 -0.582365 -0.476813 0.009408 -0.004427 0.026374 6 C 0.252829 0.274585 -0.258584 -0.005486 0.024617 -0.071689 7 C 5.203621 0.232105 0.164704 0.026054 -0.071665 0.424721 8 C 0.232105 5.548601 0.111647 -0.070571 0.432565 -0.068348 9 C 0.164704 0.111647 6.371795 0.464161 -0.083399 0.024885 10 H 0.026054 -0.070571 0.464161 0.579273 -0.006236 -0.000423 11 H -0.071665 0.432565 -0.083399 -0.006236 0.594677 -0.005768 12 H 0.424721 -0.068348 0.024885 -0.000423 -0.005768 0.593826 13 H -0.071510 0.023063 -0.007760 0.000110 -0.000439 -0.005664 14 H 0.032997 -0.008773 -0.002320 -0.000459 0.000106 -0.000422 15 H -0.000377 -0.003237 -0.018449 0.000185 0.000027 -0.000003 16 H -0.000377 0.000425 -0.001596 -0.000335 -0.000002 0.000000 17 H -0.000184 -0.003718 0.054975 -0.004124 -0.000034 0.000004 18 H -0.000296 -0.010280 -0.032148 -0.000141 0.000022 0.000000 19 H -0.000253 0.001869 -0.000082 0.000648 -0.000003 -0.000000 13 14 15 16 17 18 1 C -0.000030 -0.000271 0.006965 -0.063435 0.421766 0.443911 2 C 0.000605 0.002603 -0.029634 0.379941 -0.065515 -0.063179 3 C 0.000544 0.003091 0.394431 -0.032401 -0.007932 -0.020185 4 C 0.025555 -0.130480 -0.054203 0.046332 -0.008242 0.032482 5 C -0.051997 0.479893 0.008140 -0.005496 -0.018166 0.010592 6 C 0.416815 -0.047592 0.011805 0.001196 0.001416 0.000221 7 C -0.071510 0.032997 -0.000377 -0.000377 -0.000184 -0.000296 8 C 0.023063 -0.008773 -0.003237 0.000425 -0.003718 -0.010280 9 C -0.007760 -0.002320 -0.018449 -0.001596 0.054975 -0.032148 10 H 0.000110 -0.000459 0.000185 -0.000335 -0.004124 -0.000141 11 H -0.000439 0.000106 0.000027 -0.000002 -0.000034 0.000022 12 H -0.005664 -0.000422 -0.000003 0.000000 0.000004 0.000000 13 H 0.594334 -0.006671 -0.000014 -0.000001 -0.000001 -0.000000 14 H -0.006671 0.590073 0.005152 -0.000087 -0.000039 0.000007 15 H -0.000014 0.005152 0.611107 -0.014250 0.000010 -0.000298 16 H -0.000001 -0.000087 -0.014250 0.608236 0.006418 0.000710 17 H -0.000001 -0.000039 0.000010 0.006418 0.543936 -0.033685 18 H -0.000000 0.000007 -0.000298 0.000710 -0.033685 0.571136 19 H 0.000000 -0.000004 -0.000176 -0.006660 -0.023554 -0.033645 19 1 C 0.376371 2 C -0.028973 3 C 0.011315 4 C 0.005989 5 C -0.000644 6 C -0.000043 7 C -0.000253 8 C 0.001869 9 C -0.000082 10 H 0.000648 11 H -0.000003 12 H -0.000000 13 H 0.000000 14 H -0.000004 15 H -0.000176 16 H -0.006660 17 H -0.023554 18 H -0.033645 19 H 0.574974 Mulliken charges: 1 1 C -0.606716 2 C 0.070287 3 C -0.447330 4 C 1.333813 5 C -0.347303 6 C -0.101428 7 C -0.114592 8 C -0.086229 9 C -0.689652 10 H 0.098912 11 H 0.082696 12 H 0.082767 13 H 0.083062 14 H 0.083194 15 H 0.082820 16 H 0.081382 17 H 0.136668 18 H 0.134776 19 H 0.122872 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.212399 2 C 0.151669 3 C -0.364510 4 C 1.333813 5 C -0.264109 6 C -0.018366 7 C -0.031825 8 C -0.003533 9 C -0.590740 APT charges: 1 1 C 0.024725 2 C 0.016311 3 C -0.004596 4 C 0.071242 5 C -0.062365 6 C -0.013650 7 C -0.066672 8 C -0.015160 9 C -0.077499 10 H 0.036343 11 H 0.025465 12 H 0.031149 13 H 0.025321 14 H 0.033925 15 H -0.002997 16 H -0.009559 17 H 0.005456 18 H -0.004128 19 H -0.013309 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012743 2 C 0.006752 3 C -0.007593 4 C 0.071242 5 C -0.028440 6 C 0.011671 7 C -0.035524 8 C 0.010305 9 C -0.041156 Electronic spatial extent (au): = 1347.7808 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2758 Y= 0.2376 Z= -0.1272 Tot= 0.3856 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.3160 YY= -50.6283 ZZ= -58.8389 XY= 0.4339 XZ= 0.8479 YZ= 0.5441 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6117 YY= 2.2995 ZZ= -5.9112 XY= 0.4339 XZ= 0.8479 YZ= 0.5441 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5524 YYY= -0.5718 ZZZ= -1.6958 XYY= -3.0609 XXY= 1.6194 XXZ= -5.5527 XZZ= 3.7884 YZZ= 0.8672 YYZ= 2.6046 XYZ= -2.7556 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1283.6004 YYYY= -397.0788 ZZZZ= -121.1029 XXXY= -4.8056 XXXZ= 9.2113 YYYX= -3.0762 YYYZ= 5.2331 ZZZX= -5.0030 ZZZY= -0.8642 XXYY= -285.5017 XXZZ= -262.6052 YYZZ= -93.3700 XXYZ= 2.6245 YYXZ= 7.1856 ZZXY= 4.0336 N-N= 3.953837713127D+02 E-N=-1.599802194634D+03 KE= 3.474786972003D+02 Exact polarizability: 153.970 0.582 107.816 3.429 1.929 69.234 Approx polarizability: 227.815 2.436 177.122 8.354 6.414 108.080 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 --- -6.3469 -5.4009 -0.0006 0.0002 0.0003 4.7747 Low frequencies --- 51.1414 126.4549 163.1208 Diagonal vibrational polarizability: 2.4863311 1.3574369 8.7452661 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 -- 51.1408 126.4549 163.1204 Red. masses -- 2.9239 2.4332 1.6881 Frc consts -- 0.0045 0.0229 0.0265 IR Inten -- 0.1654 0.1903 0.8946 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.08 0.21 0.22 -0.09 -0.01 0.02 0.04 0.04 2 6 0.02 -0.02 -0.03 0.04 -0.02 0.04 -0.01 -0.02 -0.11 3 6 -0.01 -0.03 -0.16 -0.01 0.08 0.00 0.00 -0.01 -0.04 4 6 -0.00 -0.01 -0.09 -0.01 0.08 -0.06 -0.01 -0.00 0.10 5 6 -0.05 -0.02 0.07 0.03 0.04 -0.07 -0.01 -0.01 0.11 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 0.08 0.02 0.01 -0.11 8 6 0.01 0.01 -0.10 -0.12 -0.01 0.04 -0.01 0.01 -0.04 9 6 0.02 0.01 -0.17 -0.08 0.06 -0.04 -0.02 0.00 0.08 10 1 0.05 0.04 -0.29 -0.10 0.10 -0.06 -0.04 0.01 0.11 11 1 0.04 0.03 -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 0.16 0.04 0.02 -0.23 13 1 -0.09 -0.04 0.28 0.02 -0.08 0.01 0.02 -0.02 -0.02 14 1 -0.07 -0.03 0.14 0.08 0.05 -0.10 -0.01 -0.02 0.16 15 1 -0.03 -0.09 -0.31 -0.08 0.10 0.06 0.02 -0.06 -0.16 16 1 -0.02 -0.08 -0.09 -0.02 -0.09 0.13 -0.01 -0.10 -0.29 17 1 0.18 0.11 0.08 0.20 0.15 0.22 -0.07 0.33 0.45 18 1 -0.10 -0.00 0.38 0.62 -0.21 -0.09 0.45 -0.20 0.07 19 1 0.26 0.21 0.37 -0.00 -0.30 -0.23 -0.27 0.03 -0.27 4 5 6 A A A Frequencies -- 222.4635 291.8577 414.7679 Red. masses -- 1.8893 3.0804 3.0500 Frc consts -- 0.0551 0.1546 0.3091 IR Inten -- 0.4775 0.4760 1.5886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 0.01 0.22 0.07 -0.09 0.07 0.06 0.00 2 6 -0.02 0.09 0.12 0.00 0.15 0.03 -0.08 -0.00 -0.17 3 6 0.01 -0.03 0.01 0.01 0.05 -0.05 -0.02 0.05 0.22 4 6 0.00 -0.08 -0.08 -0.07 -0.12 0.02 -0.05 -0.07 0.14 5 6 -0.04 -0.04 -0.06 -0.13 -0.08 0.07 -0.01 -0.03 -0.14 6 6 -0.04 0.02 0.04 -0.10 0.02 -0.01 -0.02 0.01 -0.03 7 6 0.02 0.03 0.05 -0.00 0.06 -0.08 -0.01 -0.01 0.14 8 6 0.08 -0.00 -0.03 0.02 -0.03 0.05 0.06 0.01 -0.12 9 6 0.06 -0.07 -0.08 -0.03 -0.13 0.09 0.01 -0.05 -0.03 10 1 0.09 -0.11 -0.07 0.02 -0.20 0.12 0.05 -0.07 -0.09 11 1 0.14 0.01 -0.02 0.09 -0.02 0.07 0.12 0.05 -0.30 12 1 0.03 0.07 0.13 0.04 0.14 -0.20 -0.04 -0.01 0.31 13 1 -0.09 0.05 0.10 -0.14 0.08 -0.04 -0.03 0.05 -0.09 14 1 -0.10 -0.05 -0.07 -0.22 -0.10 0.09 0.01 0.00 -0.36 15 1 0.05 -0.01 0.06 0.15 0.06 -0.00 0.10 0.09 0.34 16 1 0.02 0.19 0.24 -0.02 0.17 0.18 -0.07 -0.05 -0.30 17 1 -0.19 0.22 0.38 0.38 0.08 -0.35 0.17 0.27 -0.01 18 1 0.41 -0.03 -0.14 0.13 0.14 -0.12 0.04 -0.13 0.21 19 1 -0.41 -0.11 -0.35 0.39 -0.13 0.11 0.16 0.14 0.10 7 8 9 A A A Frequencies -- 418.2792 470.1214 526.2308 Red. masses -- 2.9123 4.5384 2.3743 Frc consts -- 0.3002 0.5910 0.3874 IR Inten -- 0.0379 0.2000 16.9432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.02 0.01 0.01 0.01 0.00 -0.02 2 6 0.03 -0.00 0.04 0.29 -0.08 -0.03 0.01 0.06 0.12 3 6 0.02 -0.01 -0.05 0.27 -0.04 0.08 0.01 -0.09 -0.13 4 6 0.01 0.02 -0.03 0.10 -0.08 0.02 -0.01 -0.02 0.20 5 6 0.04 0.05 -0.17 -0.07 0.07 0.01 0.01 0.04 0.03 6 6 -0.04 -0.04 0.21 -0.10 0.12 -0.01 0.02 0.02 -0.09 7 6 -0.01 0.00 -0.04 -0.22 0.10 -0.02 -0.06 -0.02 0.12 8 6 0.01 0.03 -0.17 -0.12 -0.03 -0.02 -0.01 0.01 -0.09 9 6 -0.05 -0.03 0.23 -0.10 -0.09 -0.05 -0.00 0.02 0.02 10 1 -0.12 -0.07 0.48 -0.17 0.01 -0.09 0.01 0.11 -0.19 11 1 0.04 0.07 -0.38 0.02 -0.01 0.00 0.03 0.05 -0.33 12 1 0.00 0.01 -0.10 -0.21 0.11 -0.02 -0.07 -0.04 0.17 13 1 -0.08 -0.09 0.46 -0.04 0.07 -0.04 0.09 0.03 -0.33 14 1 0.09 0.08 -0.37 -0.25 0.04 -0.04 0.04 0.07 -0.18 15 1 -0.01 -0.02 -0.09 0.28 0.00 0.21 0.05 -0.24 -0.53 16 1 0.03 0.00 0.07 0.36 -0.00 -0.05 0.01 -0.01 -0.07 17 1 -0.02 -0.11 -0.05 -0.21 -0.19 0.19 -0.00 -0.12 -0.11 18 1 -0.06 0.05 -0.05 -0.13 0.04 0.04 0.06 0.20 -0.24 19 1 0.02 -0.03 0.01 -0.10 0.31 -0.12 -0.03 -0.21 -0.04 10 11 12 A A A Frequencies -- 635.3429 671.7766 710.2430 Red. masses -- 6.1893 3.4505 1.9373 Frc consts -- 1.4720 0.9174 0.5758 IR Inten -- 0.5208 6.6565 41.8375 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 -0.00 -0.00 -0.01 2 6 0.03 -0.01 0.01 0.18 -0.06 -0.00 -0.03 -0.00 -0.03 3 6 -0.01 0.04 -0.05 0.01 0.22 -0.08 -0.01 -0.04 -0.03 4 6 -0.08 -0.12 -0.03 -0.13 0.05 -0.02 0.04 0.01 -0.10 5 6 0.13 -0.30 -0.01 -0.12 -0.11 0.04 0.01 0.02 0.09 6 6 0.29 0.11 0.06 -0.11 -0.10 -0.10 0.05 0.04 -0.13 7 6 0.07 0.11 0.06 0.11 -0.06 0.10 -0.05 -0.01 0.08 8 6 -0.14 0.32 0.01 0.08 0.05 -0.04 0.02 0.01 -0.15 9 6 -0.28 -0.10 -0.05 0.02 0.05 0.09 -0.02 -0.03 0.09 10 1 -0.13 -0.24 -0.09 0.13 -0.03 0.00 -0.11 -0.09 0.44 11 1 0.01 0.36 -0.02 -0.00 0.07 -0.27 -0.01 -0.03 0.10 12 1 -0.05 -0.26 -0.06 0.15 0.04 0.06 -0.14 -0.11 0.54 13 1 0.17 0.28 -0.01 -0.18 0.07 -0.30 0.03 -0.04 0.12 14 1 0.01 -0.31 -0.09 -0.00 -0.08 -0.03 -0.08 -0.05 0.48 15 1 0.01 0.03 -0.09 -0.07 0.28 0.10 -0.01 0.04 0.17 16 1 -0.01 -0.06 0.01 0.08 -0.14 0.17 -0.00 0.13 0.21 17 1 -0.06 -0.10 0.04 -0.26 -0.32 0.22 0.04 0.09 -0.01 18 1 -0.04 0.01 -0.01 -0.16 0.03 0.02 -0.00 -0.08 0.07 19 1 -0.03 0.01 -0.01 -0.13 0.28 -0.14 0.05 0.02 0.04 13 14 15 A A A Frequencies -- 713.8233 783.6721 821.4438 Red. masses -- 1.2432 2.3283 2.8559 Frc consts -- 0.3732 0.8425 1.1354 IR Inten -- 12.8240 32.8774 13.3620 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.01 -0.03 0.03 -0.02 -0.09 0.03 2 6 -0.03 -0.01 -0.05 -0.03 0.02 0.02 -0.00 0.02 -0.03 3 6 -0.00 -0.06 -0.08 -0.05 0.15 0.06 -0.06 0.19 -0.14 4 6 0.02 0.00 -0.01 0.06 0.02 -0.15 -0.03 -0.03 0.17 5 6 0.02 0.02 0.05 0.03 0.03 0.07 0.05 0.04 -0.00 6 6 0.02 0.01 0.03 0.06 0.06 0.02 0.07 0.07 0.04 7 6 -0.02 -0.01 0.04 -0.09 0.02 0.08 -0.05 0.05 -0.10 8 6 -0.01 -0.01 0.01 0.03 -0.12 -0.02 0.04 -0.13 -0.03 9 6 -0.00 -0.00 0.04 -0.01 -0.12 0.03 0.01 -0.10 -0.06 10 1 0.03 0.07 -0.20 -0.02 -0.09 -0.01 -0.01 -0.08 -0.09 11 1 0.06 0.05 -0.30 0.26 -0.02 -0.35 0.13 -0.18 0.36 12 1 0.04 0.04 -0.31 0.02 0.13 -0.39 -0.14 -0.01 0.41 13 1 0.11 0.03 -0.30 0.20 0.05 -0.35 0.10 -0.05 0.27 14 1 0.07 0.07 -0.21 -0.02 0.03 0.00 0.05 0.08 -0.22 15 1 0.02 0.13 0.42 -0.12 0.03 -0.28 -0.02 0.28 0.09 16 1 0.02 0.27 0.49 -0.13 -0.25 -0.37 -0.12 -0.01 0.34 17 1 0.05 0.14 0.02 -0.03 -0.09 -0.00 -0.11 -0.17 0.13 18 1 0.00 -0.17 0.15 -0.01 0.05 -0.06 -0.09 -0.11 0.09 19 1 0.04 0.07 0.03 -0.03 -0.11 0.02 -0.05 0.07 -0.02 16 17 18 A A A Frequencies -- 854.1776 931.1985 934.7074 Red. masses -- 1.2549 1.4708 2.2651 Frc consts -- 0.5395 0.7514 1.1660 IR Inten -- 0.1374 6.5181 12.6272 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 -0.01 0.01 0.01 0.12 0.19 -0.07 2 6 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.02 -0.15 0.06 3 6 0.00 -0.01 0.01 0.01 -0.01 0.04 -0.12 -0.07 0.01 4 6 0.00 0.00 -0.01 0.02 0.01 -0.09 -0.05 0.01 -0.00 5 6 -0.02 -0.02 0.08 -0.02 -0.02 0.10 0.01 0.03 0.01 6 6 -0.02 -0.02 0.07 -0.01 -0.00 -0.01 0.06 0.03 0.02 7 6 -0.00 -0.00 0.00 0.03 0.02 -0.09 -0.00 0.00 -0.01 8 6 0.01 0.02 -0.07 -0.00 0.01 0.00 0.01 -0.05 0.00 9 6 0.02 0.02 -0.06 -0.02 -0.02 0.10 -0.01 -0.03 -0.00 10 1 -0.10 -0.10 0.49 0.10 0.13 -0.52 0.02 -0.05 -0.04 11 1 -0.11 -0.08 0.46 -0.00 0.01 -0.04 0.06 -0.03 -0.03 12 1 -0.00 -0.01 -0.01 -0.10 -0.10 0.56 -0.02 -0.03 0.03 13 1 0.09 0.08 -0.48 -0.02 0.00 0.01 0.09 -0.01 0.03 14 1 0.09 0.08 -0.48 0.10 0.08 -0.52 0.03 0.04 -0.03 15 1 -0.00 -0.01 0.01 -0.03 -0.02 -0.00 -0.36 -0.01 0.19 16 1 0.00 -0.01 -0.03 0.02 -0.02 -0.15 -0.10 -0.30 0.15 17 1 0.00 0.00 -0.00 0.04 0.05 -0.05 -0.14 -0.12 0.09 18 1 -0.00 0.02 -0.01 0.04 0.01 -0.02 -0.08 0.40 -0.19 19 1 0.01 -0.00 0.00 -0.00 -0.07 0.03 -0.07 0.48 -0.31 19 20 21 A A A Frequencies -- 978.6674 994.5391 1002.1053 Red. masses -- 1.3738 1.2785 1.2051 Frc consts -- 0.7753 0.7451 0.7130 IR Inten -- 0.0646 0.0050 1.6962 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.00 0.01 0.02 -0.00 -0.00 0.05 2 6 -0.00 0.01 0.00 -0.00 0.01 0.02 -0.01 0.04 0.04 3 6 0.00 -0.00 -0.01 0.00 -0.01 -0.03 0.01 -0.03 -0.09 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 0.09 -0.01 0.00 0.03 0.01 0.00 -0.02 6 6 0.02 0.01 -0.10 0.01 0.01 -0.07 -0.01 -0.00 0.03 7 6 -0.01 -0.00 0.01 -0.01 -0.02 0.08 -0.00 0.01 -0.03 8 6 -0.02 -0.01 0.08 0.02 0.01 -0.08 -0.01 0.00 0.02 9 6 0.03 0.02 -0.08 -0.02 -0.01 0.04 0.01 0.01 -0.01 10 1 -0.08 -0.10 0.46 0.05 0.07 -0.30 -0.01 -0.02 0.10 11 1 0.07 0.09 -0.44 -0.10 -0.10 0.50 0.02 0.03 -0.14 12 1 0.00 0.00 -0.06 0.11 0.09 -0.49 -0.04 -0.03 0.15 13 1 -0.10 -0.09 0.52 -0.09 -0.06 0.42 0.04 0.02 -0.17 14 1 0.08 0.07 -0.47 0.04 0.04 -0.20 -0.01 -0.02 0.15 15 1 0.01 0.02 0.05 0.01 0.09 0.23 0.07 0.25 0.65 16 1 -0.01 -0.02 -0.05 -0.01 -0.08 -0.20 -0.04 -0.21 -0.51 17 1 -0.01 -0.01 0.01 0.01 -0.02 -0.03 0.00 -0.08 -0.04 18 1 -0.01 0.00 -0.00 0.03 0.06 -0.05 0.04 0.14 -0.12 19 1 0.01 -0.01 0.01 -0.02 -0.08 0.01 -0.04 -0.18 0.03 22 23 24 A A A Frequencies -- 1019.1301 1049.8187 1062.9576 Red. masses -- 6.0816 2.2234 1.5389 Frc consts -- 3.7216 1.4438 1.0245 IR Inten -- 0.0860 2.5730 4.0749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.01 0.01 0.01 0.00 -0.05 -0.14 2 6 0.01 0.02 -0.00 -0.01 -0.01 -0.02 0.01 0.05 0.14 3 6 0.03 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.03 4 6 -0.01 -0.00 0.01 0.02 -0.01 0.01 0.00 -0.00 0.00 5 6 -0.07 0.38 0.05 0.07 0.06 0.02 0.00 0.01 0.00 6 6 -0.03 -0.03 -0.01 -0.08 -0.17 -0.05 -0.00 -0.01 -0.00 7 6 0.36 -0.14 0.04 -0.12 0.05 -0.02 -0.01 0.00 -0.00 8 6 -0.01 0.04 0.02 0.03 0.19 0.04 0.00 0.02 0.00 9 6 -0.28 -0.24 -0.12 0.02 -0.09 -0.01 0.00 -0.01 0.00 10 1 -0.27 -0.33 -0.00 0.26 -0.34 -0.05 0.02 -0.01 -0.04 11 1 -0.01 0.04 -0.08 0.40 0.25 0.14 0.03 0.02 0.03 12 1 0.37 -0.15 0.09 -0.13 0.05 -0.02 -0.01 0.00 -0.00 13 1 -0.02 -0.01 -0.02 0.16 -0.47 -0.04 0.02 -0.04 -0.00 14 1 -0.02 0.40 0.05 0.40 0.11 0.08 0.03 0.01 0.01 15 1 0.02 -0.01 0.01 -0.02 0.01 -0.01 -0.02 0.00 0.01 16 1 0.04 0.04 -0.06 -0.04 -0.02 0.07 -0.02 -0.15 -0.32 17 1 0.02 0.02 -0.02 -0.02 -0.06 -0.00 -0.02 0.29 0.20 18 1 0.01 -0.03 0.01 0.01 0.07 -0.05 -0.19 -0.48 0.39 19 1 0.01 -0.07 0.04 -0.03 -0.02 -0.03 0.18 0.49 -0.00 25 26 27 A A A Frequencies -- 1090.5209 1110.0153 1183.0654 Red. masses -- 1.6911 1.6223 1.1339 Frc consts -- 1.1849 1.1777 0.9351 IR Inten -- 2.1687 3.9905 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.07 -0.03 0.07 -0.04 0.01 0.00 -0.00 0.00 2 6 0.08 -0.10 0.05 -0.07 0.06 -0.03 -0.00 0.00 -0.00 3 6 -0.00 0.02 -0.03 0.00 -0.04 0.01 -0.00 -0.00 -0.00 4 6 -0.02 0.06 0.03 0.06 0.02 -0.00 0.01 0.00 0.00 5 6 0.05 -0.06 -0.01 0.07 -0.06 0.01 -0.02 -0.01 -0.00 6 6 -0.03 -0.02 -0.01 -0.07 -0.03 -0.02 0.03 -0.04 -0.00 7 6 0.01 0.06 0.01 0.03 0.06 0.02 0.02 0.06 0.02 8 6 0.03 -0.06 -0.00 0.02 -0.04 -0.00 -0.05 -0.01 -0.01 9 6 -0.07 -0.02 -0.03 -0.09 0.01 -0.01 0.01 -0.01 -0.00 10 1 -0.18 0.06 0.06 -0.36 0.32 -0.01 0.11 -0.12 -0.01 11 1 0.22 -0.03 0.02 0.16 -0.02 0.02 -0.47 -0.08 -0.10 12 1 0.10 0.32 0.07 0.16 0.44 0.11 0.21 0.61 0.15 13 1 -0.12 0.07 -0.01 -0.22 0.13 -0.02 0.33 -0.38 0.00 14 1 0.28 -0.03 0.07 0.35 -0.01 0.05 -0.20 -0.04 -0.04 15 1 -0.33 0.04 0.03 0.15 -0.04 0.01 -0.01 0.00 0.00 16 1 0.22 0.07 -0.04 -0.16 -0.03 0.05 -0.00 0.00 -0.00 17 1 0.23 0.43 -0.27 -0.15 -0.28 0.18 -0.00 -0.00 0.01 18 1 0.19 -0.09 -0.00 -0.14 0.08 -0.00 -0.00 0.00 -0.00 19 1 0.08 -0.25 0.20 -0.05 0.16 -0.14 -0.00 -0.00 -0.00 28 29 30 A A A Frequencies -- 1206.2600 1209.9462 1277.1339 Red. masses -- 1.1669 2.5332 1.4954 Frc consts -- 1.0003 2.1850 1.4370 IR Inten -- 0.4532 0.1772 0.3106 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -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 -0.02 0.01 -0.03 0.09 -0.04 0.02 0.04 -0.01 4 6 -0.06 0.01 -0.01 0.28 -0.06 0.06 -0.06 -0.11 -0.04 5 6 0.05 0.01 0.01 0.03 -0.02 -0.00 0.04 0.03 0.02 6 6 -0.02 0.05 0.00 -0.09 -0.02 -0.02 -0.02 0.05 0.00 7 6 -0.01 0.01 -0.00 0.03 -0.01 0.01 -0.01 -0.04 -0.01 8 6 -0.04 -0.02 -0.01 -0.08 0.08 -0.00 0.05 0.01 0.01 9 6 0.03 -0.03 0.00 0.06 -0.06 0.00 -0.03 0.06 0.01 10 1 0.35 -0.39 -0.02 0.01 0.01 -0.00 -0.08 0.12 0.01 11 1 -0.44 -0.09 -0.10 -0.41 0.03 -0.07 -0.09 -0.02 -0.03 12 1 0.00 0.04 0.01 -0.00 -0.09 -0.02 0.03 0.10 0.03 13 1 -0.26 0.32 0.00 -0.38 0.30 -0.02 0.13 -0.13 0.01 14 1 0.55 0.09 0.12 -0.22 -0.07 -0.05 0.17 0.06 0.04 15 1 0.06 -0.03 -0.02 -0.21 0.12 0.01 0.66 0.02 -0.05 16 1 0.04 0.05 -0.03 -0.32 -0.38 0.21 -0.31 -0.45 0.20 17 1 -0.01 -0.03 0.02 0.05 0.16 -0.07 0.08 0.18 -0.12 18 1 -0.01 -0.01 0.01 0.04 0.01 -0.02 0.08 -0.02 -0.02 19 1 -0.01 0.02 -0.01 0.01 -0.03 0.03 0.02 -0.03 0.06 31 32 33 A A A Frequencies -- 1333.8707 1361.7463 1406.8107 Red. masses -- 2.7513 1.3785 1.2157 Frc consts -- 2.8842 1.5061 1.4176 IR Inten -- 0.4733 0.4130 5.5808 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 -0.02 -0.12 0.04 2 6 -0.02 -0.02 0.01 0.02 -0.00 -0.00 -0.01 -0.03 0.01 3 6 0.06 -0.03 0.00 -0.03 0.02 0.00 -0.04 0.01 -0.00 4 6 -0.01 0.21 0.02 -0.00 -0.08 -0.01 0.02 -0.00 0.00 5 6 -0.16 -0.03 -0.03 -0.08 0.01 -0.02 0.00 0.00 0.00 6 6 0.11 -0.10 0.01 0.01 0.00 0.00 0.00 -0.01 -0.00 7 6 0.05 0.13 0.03 0.03 0.08 0.02 0.00 0.00 0.00 8 6 -0.13 -0.05 -0.04 -0.01 0.02 0.00 -0.01 0.00 -0.00 9 6 0.07 -0.09 -0.00 0.08 -0.06 0.00 0.01 -0.01 0.00 10 1 0.03 -0.04 -0.01 -0.38 0.47 0.02 -0.02 0.02 0.00 11 1 0.29 0.01 0.07 -0.32 -0.03 -0.07 0.00 0.01 0.00 12 1 -0.06 -0.18 -0.04 -0.10 -0.28 -0.07 0.00 0.01 0.00 13 1 -0.07 0.11 -0.00 0.18 -0.20 0.00 -0.03 0.02 -0.00 14 1 0.12 0.02 0.02 0.50 0.11 0.12 -0.02 -0.00 -0.01 15 1 0.62 -0.03 -0.03 -0.13 0.02 -0.00 0.18 0.02 -0.01 16 1 -0.31 -0.36 0.21 0.11 0.10 -0.06 0.14 0.17 -0.07 17 1 0.02 0.08 -0.04 -0.02 -0.01 0.02 0.27 0.43 -0.03 18 1 0.04 -0.02 -0.00 -0.01 0.00 0.00 0.03 0.39 -0.44 19 1 0.01 -0.01 0.03 0.01 -0.04 0.01 0.01 0.53 -0.03 34 35 36 A A A Frequencies -- 1444.5074 1478.5560 1488.3826 Red. masses -- 1.4660 1.7515 1.0625 Frc consts -- 1.8023 2.2560 1.3868 IR Inten -- 8.2532 8.8281 6.3876 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.02 -0.04 -0.00 -0.01 -0.03 0.02 0.04 2 6 -0.02 -0.11 0.05 0.04 0.03 -0.02 -0.01 0.01 0.01 3 6 -0.11 0.05 -0.02 -0.02 0.00 0.01 -0.02 -0.01 0.00 4 6 0.03 -0.02 -0.00 -0.04 -0.11 -0.02 0.01 0.02 0.00 5 6 0.02 0.02 0.01 -0.04 0.07 0.00 0.01 -0.01 0.00 6 6 0.02 -0.03 -0.00 0.11 -0.05 0.01 -0.02 0.00 -0.00 7 6 -0.01 -0.01 -0.00 -0.03 -0.08 -0.02 0.01 0.02 0.00 8 6 -0.04 0.02 -0.00 -0.11 0.04 -0.01 0.01 -0.00 0.00 9 6 0.03 -0.01 0.00 0.08 0.01 0.02 -0.01 -0.01 -0.00 10 1 -0.03 0.06 0.00 -0.05 0.18 0.02 -0.02 -0.01 0.01 11 1 0.06 0.04 0.02 0.29 0.12 0.09 -0.06 -0.02 -0.02 12 1 0.04 0.12 0.03 0.15 0.45 0.11 -0.03 -0.07 -0.02 13 1 -0.13 0.14 -0.00 -0.21 0.33 0.01 0.01 -0.04 -0.00 14 1 -0.11 0.01 -0.02 0.07 0.10 0.03 -0.03 -0.02 -0.01 15 1 0.58 0.05 -0.03 -0.17 -0.00 0.01 0.06 -0.00 -0.00 16 1 0.41 0.42 -0.22 -0.03 -0.06 0.01 0.04 0.04 -0.05 17 1 -0.05 -0.12 -0.01 -0.15 -0.16 0.08 0.08 -0.41 -0.51 18 1 -0.16 -0.08 0.19 0.35 -0.04 -0.14 0.51 -0.29 0.07 19 1 -0.10 -0.20 -0.13 0.25 0.13 0.28 -0.08 0.42 -0.11 37 38 39 A A A Frequencies -- 1494.2443 1530.5147 1611.6382 Red. masses -- 1.1724 2.1737 4.9836 Frc consts -- 1.5423 3.0000 7.6266 IR Inten -- 4.6376 10.2090 0.9400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.05 -0.00 -0.01 0.00 -0.01 -0.01 0.01 2 6 -0.01 -0.02 -0.00 0.02 0.02 -0.01 0.06 0.03 -0.02 3 6 -0.04 -0.00 -0.00 0.02 -0.03 0.01 -0.05 0.01 0.01 4 6 0.02 0.04 0.01 -0.13 0.06 -0.02 -0.05 -0.24 -0.05 5 6 0.03 -0.02 0.00 0.10 0.06 0.03 0.15 0.12 0.05 6 6 -0.04 0.01 -0.01 0.06 -0.14 -0.01 -0.02 -0.20 -0.04 7 6 0.01 0.03 0.01 -0.09 0.05 -0.01 0.12 0.33 0.08 8 6 0.04 -0.01 0.01 0.14 0.05 0.04 -0.12 -0.17 -0.06 9 6 -0.03 -0.01 -0.01 0.03 -0.11 -0.02 -0.05 0.20 0.03 10 1 0.02 -0.06 -0.03 -0.33 0.28 -0.00 0.30 -0.18 0.01 11 1 -0.12 -0.04 -0.03 -0.47 -0.04 -0.11 0.21 -0.13 0.02 12 1 -0.06 -0.16 -0.04 -0.13 0.00 -0.03 -0.16 -0.50 -0.12 13 1 0.04 -0.09 -0.01 -0.34 0.31 -0.02 -0.22 0.01 -0.04 14 1 -0.08 -0.04 -0.02 -0.46 -0.02 -0.10 -0.29 0.05 -0.05 15 1 0.19 0.00 0.01 0.01 -0.03 0.00 -0.12 -0.00 0.01 16 1 0.08 0.09 -0.03 -0.06 -0.09 0.04 -0.01 -0.06 0.00 17 1 -0.33 -0.16 0.38 0.03 0.05 -0.01 0.03 0.05 -0.01 18 1 0.32 0.05 -0.22 -0.04 0.01 0.00 -0.05 -0.00 0.02 19 1 0.45 0.02 0.47 -0.02 -0.03 -0.02 -0.03 -0.06 -0.02 40 41 42 A A A Frequencies -- 1639.2347 1693.4612 3010.0309 Red. masses -- 5.3222 6.2516 1.0449 Frc consts -- 8.4261 10.5632 5.5780 IR Inten -- 4.7548 2.9958 26.0001 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 0.12 0.00 -0.00 0.00 3 6 0.03 -0.01 0.01 0.45 0.15 -0.07 0.00 -0.00 0.00 4 6 -0.19 0.08 -0.02 -0.10 -0.06 -0.01 -0.00 0.00 -0.00 5 6 0.29 -0.03 0.06 -0.01 0.03 0.00 0.00 0.00 -0.00 6 6 -0.23 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 0.04 0.01 -0.00 -0.00 -0.00 8 6 -0.27 0.02 -0.05 -0.00 -0.02 -0.01 0.00 0.00 -0.00 9 6 0.24 -0.16 0.02 0.01 0.03 0.00 0.00 0.00 0.00 10 1 -0.20 0.34 0.03 0.00 0.03 0.03 -0.00 -0.00 -0.00 11 1 0.32 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 -0.02 -0.00 -0.00 0.00 0.00 13 1 0.16 -0.32 -0.02 -0.04 0.05 -0.00 0.00 0.00 0.00 14 1 -0.38 -0.15 -0.10 -0.01 0.04 0.01 0.00 -0.00 -0.00 15 1 -0.01 -0.02 -0.02 -0.36 0.16 -0.11 -0.00 0.01 -0.00 16 1 -0.02 -0.03 0.02 0.06 0.38 -0.18 -0.02 0.01 -0.00 17 1 -0.00 0.00 0.01 -0.12 -0.18 0.08 -0.26 0.11 -0.15 18 1 -0.00 0.00 -0.00 0.14 0.06 -0.10 0.26 0.55 0.59 19 1 0.01 -0.00 0.01 0.11 0.25 0.03 0.31 -0.05 -0.29 43 44 45 A A A Frequencies -- 3054.7998 3103.3151 3118.5586 Red. masses -- 1.0922 1.0948 1.0861 Frc consts -- 6.0051 6.2122 6.2234 IR Inten -- 21.3672 4.5816 4.3272 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.08 -0.07 0.02 -0.02 -0.03 0.01 -0.01 2 6 0.00 -0.00 0.00 0.03 -0.02 0.01 -0.03 0.02 -0.01 3 6 0.00 0.00 0.00 -0.00 0.02 -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 0.03 0.01 0.03 0.02 0.01 11 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 12 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 13 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 -0.00 0.01 0.00 0.01 -0.04 -0.00 15 1 -0.00 -0.00 0.00 0.00 -0.19 0.07 -0.01 0.71 -0.27 16 1 -0.03 0.02 -0.01 -0.32 0.22 -0.08 0.40 -0.28 0.10 17 1 -0.18 0.09 -0.08 0.67 -0.32 0.38 0.29 -0.14 0.16 18 1 -0.17 -0.32 -0.33 0.03 0.11 0.10 0.01 0.04 0.04 19 1 0.63 -0.08 -0.55 0.20 -0.03 -0.20 0.11 -0.01 -0.10 46 47 48 A A A Frequencies -- 3139.3717 3154.7520 3162.0651 Red. masses -- 1.0928 1.0860 1.0873 Frc consts -- 6.3454 6.3681 6.4056 IR Inten -- 34.1876 6.4170 0.4009 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 0.03 -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 -0.02 0.01 -0.00 -0.04 0.01 -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 0.01 10 1 0.01 0.01 0.00 -0.04 -0.04 -0.02 -0.15 -0.13 -0.06 11 1 0.00 -0.01 -0.00 -0.05 0.24 0.04 -0.14 0.69 0.11 12 1 0.01 -0.00 0.00 0.29 -0.11 0.04 0.44 -0.17 0.06 13 1 -0.02 -0.01 -0.01 -0.40 -0.34 -0.14 -0.01 -0.00 -0.00 14 1 -0.02 0.08 0.01 -0.13 0.71 0.09 0.09 -0.45 -0.06 15 1 0.00 -0.56 0.21 -0.00 0.07 -0.03 0.00 -0.03 0.01 16 1 0.62 -0.43 0.15 -0.03 0.02 -0.01 0.02 -0.01 0.00 17 1 0.13 -0.07 0.08 -0.00 0.00 -0.00 0.01 -0.01 0.01 18 1 0.01 0.03 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 19 1 0.07 -0.01 -0.06 -0.00 0.00 0.00 0.01 -0.00 -0.00 49 50 51 A A A Frequencies -- 3171.8410 3183.7649 3193.9241 Red. masses -- 1.0918 1.0951 1.0935 Frc consts -- 6.4715 6.5404 6.5726 IR Inten -- 22.1703 22.9810 6.5594 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 -0.01 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 -0.13 -0.12 -0.05 0.25 0.22 0.10 0.64 0.56 0.26 11 1 -0.09 0.47 0.07 0.04 -0.21 -0.03 -0.07 0.36 0.05 12 1 -0.35 0.13 -0.05 0.65 -0.24 0.09 -0.20 0.07 -0.03 13 1 0.45 0.39 0.16 0.40 0.35 0.14 -0.09 -0.08 -0.03 14 1 -0.08 0.43 0.05 -0.04 0.20 0.02 0.01 -0.05 -0.01 15 1 -0.00 0.02 -0.01 -0.00 0.01 -0.00 0.00 -0.01 0.00 16 1 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 17 1 0.01 -0.01 0.01 -0.02 0.01 -0.01 -0.04 0.02 -0.02 18 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 475.018640 1680.403055 2052.808686 X 0.999928 0.011786 -0.002170 Y -0.011795 0.999921 -0.004432 Z 0.002118 0.004458 0.999988 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18234 0.05154 0.04219 Rotational constants (GHZ): 3.79931 1.07399 0.87916 Zero-point vibrational energy 422882.1 (Joules/Mol) 101.07126 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 73.58 181.94 234.69 320.08 419.92 (Kelvin) 596.76 601.81 676.40 757.13 914.12 966.54 1021.88 1027.03 1127.53 1181.87 1228.97 1339.79 1344.84 1408.08 1430.92 1441.81 1466.30 1510.46 1529.36 1569.02 1597.06 1702.17 1735.54 1740.84 1837.51 1919.14 1959.25 2024.09 2078.32 2127.31 2141.45 2149.88 2202.07 2318.79 2358.49 2436.51 4330.76 4395.18 4464.98 4486.91 4516.86 4538.98 4549.51 4563.57 4580.73 4595.34 Zero-point correction= 0.161067 (Hartree/Particle) Thermal correction to Energy= 0.169212 Thermal correction to Enthalpy= 0.170156 Thermal correction to Gibbs Free Energy= 0.127861 Sum of electronic and zero-point Energies= -348.904438 Sum of electronic and thermal Energies= -348.896293 Sum of electronic and thermal Enthalpies= -348.895349 Sum of electronic and thermal Free Energies= -348.937644 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.182 31.228 89.017 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.213 Rotational 0.889 2.981 28.884 Vibrational 104.405 25.266 19.919 Vibration 1 0.595 1.977 4.773 Vibration 2 0.611 1.927 2.999 Vibration 3 0.623 1.888 2.513 Vibration 4 0.648 1.807 1.939 Vibration 5 0.687 1.689 1.463 Vibration 6 0.778 1.438 0.910 Vibration 7 0.781 1.431 0.898 Vibration 8 0.827 1.316 0.737 Vibration 9 0.881 1.192 0.596 Q Log10(Q) Ln(Q) Total Bot 0.154137D-58 -58.812094 -135.419852 Total V=0 0.187782D+16 15.273654 35.168889 Vib (Bot) 0.666983D-72 -72.175885 -166.191117 Vib (Bot) 1 0.404177D+01 0.606572 1.396684 Vib (Bot) 2 0.161357D+01 0.207788 0.478450 Vib (Bot) 3 0.123816D+01 0.092778 0.213629 Vib (Bot) 4 0.888228D+00 -0.051476 -0.118527 Vib (Bot) 5 0.654562D+00 -0.184049 -0.423789 Vib (Bot) 6 0.425030D+00 -0.371581 -0.855596 Vib (Bot) 7 0.420341D+00 -0.376399 -0.866690 Vib (Bot) 8 0.358751D+00 -0.445206 -1.025126 Vib (Bot) 9 0.304979D+00 -0.515730 -1.187512 Vib (V=0) 0.812576D+02 1.909864 4.397624 Vib (V=0) 1 0.457258D+01 0.660162 1.520079 Vib (V=0) 2 0.218926D+01 0.340298 0.783565 Vib (V=0) 3 0.183531D+01 0.263709 0.607212 Vib (V=0) 4 0.151929D+01 0.181640 0.418242 Vib (V=0) 5 0.132368D+01 0.121783 0.280417 Vib (V=0) 6 0.115624D+01 0.063048 0.145173 Vib (V=0) 7 0.115321D+01 0.061909 0.142551 Vib (V=0) 8 0.111539D+01 0.047426 0.109202 Vib (V=0) 9 0.108567D+01 0.035699 0.082200 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.504323D+08 7.702709 17.736142 Rotational 0.458228D+06 5.661082 13.035123 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007204 0.000001443 -0.000008298 2 6 -0.000024780 -0.000005408 0.000012200 3 6 0.000008266 0.000003844 -0.000010528 4 6 -0.000002048 -0.000005773 -0.000017192 5 6 0.000002191 0.000004082 0.000006609 6 6 -0.000002863 -0.000002799 0.000005658 7 6 -0.000000157 0.000000582 -0.000003460 8 6 0.000003699 0.000001077 0.000003759 9 6 -0.000004863 0.000002414 0.000007376 10 1 0.000000873 -0.000000601 -0.000002824 11 1 0.000000464 -0.000001963 0.000001218 12 1 -0.000000081 -0.000001006 0.000000521 13 1 -0.000000551 0.000000839 0.000000230 14 1 -0.000001139 -0.000002449 -0.000000032 15 1 0.000004322 0.000001015 0.000004100 16 1 0.000004494 0.000001117 0.000001924 17 1 0.000015581 0.000005044 0.000006809 18 1 -0.000001615 -0.000011896 -0.000006578 19 1 -0.000008997 0.000010439 -0.000001493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024780 RMS 0.000006570 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023199 RMS 0.000005359 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 --- 0.00124 0.00535 0.01561 0.01689 0.01729 Eigenvalues --- 0.01746 0.02217 0.02318 0.02475 0.02502 Eigenvalues --- 0.02633 0.02783 0.02871 0.03166 0.05654 Eigenvalues --- 0.05814 0.10899 0.11437 0.11656 0.11869 Eigenvalues --- 0.12042 0.12347 0.12447 0.12790 0.14215 Eigenvalues --- 0.14635 0.17308 0.17765 0.19442 0.19573 Eigenvalues --- 0.19804 0.25988 0.28507 0.30871 0.32223 Eigenvalues --- 0.32441 0.33557 0.34423 0.34704 0.34847 Eigenvalues --- 0.35197 0.35454 0.35501 0.35706 0.36521 Eigenvalues --- 0.40720 0.41291 0.45325 0.45801 0.50221 Eigenvalues --- 0.60354 Angle between quadratic step and forces= 38.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010951 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 2.83372 0.00001 0.00000 0.00005 0.00005 2.83377 R2 2.05938 0.00001 0.00000 0.00004 0.00004 2.05942 R3 2.07124 0.00001 0.00000 0.00004 0.00004 2.07127 R4 2.06635 0.00001 0.00000 0.00004 0.00004 2.06638 R5 2.52866 0.00000 0.00000 0.00000 0.00000 2.52867 R6 2.05400 -0.00000 0.00000 -0.00002 -0.00002 2.05398 R7 2.78424 -0.00000 0.00000 -0.00001 -0.00001 2.78424 R8 2.05447 0.00000 0.00000 0.00001 0.00001 2.05448 R9 2.65060 0.00001 0.00000 0.00003 0.00003 2.65064 R10 2.64890 -0.00001 0.00000 -0.00003 -0.00003 2.64887 R11 2.62354 -0.00000 0.00000 -0.00001 -0.00001 2.62352 R12 2.04962 -0.00000 0.00000 -0.00000 -0.00000 2.04962 R13 2.63027 0.00000 0.00000 0.00001 0.00001 2.63028 R14 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 R15 2.62857 -0.00000 0.00000 -0.00001 -0.00001 2.62856 R16 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R17 2.62704 0.00000 0.00000 0.00002 0.00002 2.62705 R18 2.04826 -0.00000 0.00000 0.00000 0.00000 2.04826 R19 2.04456 0.00000 0.00000 0.00001 0.00001 2.04456 A1 1.96463 -0.00001 0.00000 -0.00012 -0.00012 1.96451 A2 1.94472 -0.00000 0.00000 -0.00001 -0.00001 1.94471 A3 1.92042 0.00000 0.00000 0.00002 0.00002 1.92043 A4 1.88288 0.00001 0.00000 0.00005 0.00005 1.88293 A5 1.88899 0.00001 0.00000 0.00003 0.00003 1.88902 A6 1.85816 0.00000 0.00000 0.00004 0.00004 1.85821 A7 2.24502 -0.00002 0.00000 -0.00015 -0.00015 2.24487 A8 2.00727 0.00002 0.00000 0.00012 0.00012 2.00739 A9 2.03040 0.00001 0.00000 0.00004 0.00004 2.03043 A10 2.25344 0.00001 0.00000 0.00007 0.00007 2.25350 A11 2.03515 0.00000 0.00000 0.00003 0.00003 2.03517 A12 1.99403 -0.00001 0.00000 -0.00010 -0.00010 1.99394 A13 2.07408 -0.00001 0.00000 -0.00010 -0.00010 2.07398 A14 2.15253 0.00001 0.00000 0.00010 0.00010 2.15263 A15 2.05605 0.00000 0.00000 -0.00000 -0.00000 2.05604 A16 2.11674 0.00000 0.00000 0.00001 0.00001 2.11676 A17 2.07817 -0.00000 0.00000 -0.00002 -0.00002 2.07815 A18 2.08823 0.00000 0.00000 0.00001 0.00001 2.08824 A19 2.09664 -0.00000 0.00000 -0.00001 -0.00001 2.09663 A20 2.09059 0.00000 0.00000 0.00001 0.00001 2.09060 A21 2.09594 0.00000 0.00000 0.00000 0.00000 2.09595 A22 2.08385 0.00000 0.00000 -0.00000 -0.00000 2.08385 A23 2.09972 0.00000 0.00000 0.00001 0.00001 2.09972 A24 2.09954 -0.00000 0.00000 -0.00001 -0.00001 2.09953 A25 2.10168 0.00000 0.00000 0.00001 0.00001 2.10169 A26 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A27 2.08725 -0.00000 0.00000 -0.00001 -0.00001 2.08724 A28 2.11098 -0.00000 0.00000 -0.00001 -0.00001 2.11097 A29 2.08904 0.00000 0.00000 0.00003 0.00003 2.08907 A30 2.08265 -0.00000 0.00000 -0.00002 -0.00002 2.08263 D1 -0.29501 0.00000 0.00000 -0.00001 -0.00001 -0.29503 D2 2.81121 0.00000 0.00000 -0.00003 -0.00003 2.81117 D3 1.82290 -0.00000 0.00000 -0.00004 -0.00004 1.82286 D4 -1.35407 -0.00000 0.00000 -0.00006 -0.00006 -1.35412 D5 -2.40344 0.00000 0.00000 0.00002 0.00002 -2.40342 D6 0.70278 0.00000 0.00000 0.00000 0.00000 0.70278 D7 -0.03916 0.00000 0.00000 0.00007 0.00007 -0.03909 D8 3.06377 -0.00000 0.00000 -0.00002 -0.00002 3.06375 D9 3.13820 0.00000 0.00000 0.00009 0.00009 3.13829 D10 -0.04205 -0.00000 0.00000 -0.00000 -0.00000 -0.04206 D11 2.54528 -0.00000 0.00000 0.00001 0.00001 2.54529 D12 -0.63225 -0.00000 0.00000 -0.00000 -0.00000 -0.63225 D13 -0.55840 0.00000 0.00000 0.00010 0.00010 -0.55830 D14 2.54726 0.00000 0.00000 0.00009 0.00009 2.54734 D15 3.13925 0.00000 0.00000 0.00001 0.00001 3.13926 D16 -0.01204 0.00000 0.00000 0.00005 0.00005 -0.01199 D17 0.03160 0.00000 0.00000 0.00002 0.00002 0.03162 D18 -3.11970 0.00000 0.00000 0.00006 0.00006 -3.11964 D19 -3.13194 0.00000 0.00000 0.00002 0.00002 -3.13192 D20 -0.02518 0.00000 0.00000 0.00001 0.00001 -0.02518 D21 -0.02593 -0.00000 0.00000 -0.00000 -0.00000 -0.02593 D22 3.08082 -0.00000 0.00000 -0.00001 -0.00001 3.08081 D23 -0.01524 0.00000 0.00000 -0.00001 -0.00001 -0.01526 D24 3.13155 -0.00000 0.00000 -0.00004 -0.00004 3.13151 D25 3.13611 -0.00000 0.00000 -0.00005 -0.00005 3.13606 D26 -0.00029 -0.00000 0.00000 -0.00008 -0.00008 -0.00037 D27 -0.00759 -0.00000 0.00000 -0.00002 -0.00002 -0.00761 D28 -3.13547 0.00000 0.00000 0.00001 0.00001 -3.13546 D29 3.12879 0.00000 0.00000 0.00001 0.00001 3.12879 D30 0.00091 0.00000 0.00000 0.00004 0.00004 0.00094 D31 0.01314 0.00000 0.00000 0.00004 0.00004 0.01318 D32 -3.11712 0.00000 0.00000 0.00006 0.00006 -3.11706 D33 3.14102 0.00000 0.00000 0.00002 0.00002 3.14103 D34 0.01076 0.00000 0.00000 0.00003 0.00003 0.01079 D35 0.00401 -0.00000 0.00000 -0.00003 -0.00003 0.00398 D36 -3.10287 -0.00000 0.00000 -0.00002 -0.00002 -3.10289 D37 3.13431 -0.00000 0.00000 -0.00005 -0.00005 3.13427 D38 0.02744 -0.00000 0.00000 -0.00004 -0.00004 0.02740 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000316 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-8.160302D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4995 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0898 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0961 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3381 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0869 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4734 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0872 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4026 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4017 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3883 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0846 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3919 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0838 -DE/DX = 0.0 ! ! R15 R(7,8) 1.391 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0835 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3902 -DE/DX = 0.0 ! ! R18 R(8,11) 1.0839 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,17) 112.5649 -DE/DX = 0.0 ! ! A2 A(2,1,18) 111.4243 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.0317 -DE/DX = 0.0 ! ! A4 A(17,1,18) 107.8809 -DE/DX = 0.0 ! ! A5 A(17,1,19) 108.231 -DE/DX = 0.0 ! ! A6 A(18,1,19) 106.4649 -DE/DX = 0.0 ! ! A7 A(1,2,3) 128.6303 -DE/DX = 0.0 ! ! A8 A(1,2,16) 115.0082 -DE/DX = 0.0 ! ! A9 A(3,2,16) 116.3332 -DE/DX = 0.0 ! ! A10 A(2,3,4) 129.1124 -DE/DX = 0.0 ! ! A11 A(2,3,15) 116.6052 -DE/DX = 0.0 ! ! A12 A(4,3,15) 114.2498 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.8358 -DE/DX = 0.0 ! ! A14 A(3,4,9) 123.3309 -DE/DX = 0.0 ! ! A15 A(5,4,9) 117.8027 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.2805 -DE/DX = 0.0 ! ! A17 A(4,5,14) 119.0702 -DE/DX = 0.0 ! ! A18 A(6,5,14) 119.647 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1288 -DE/DX = 0.0 ! ! A20 A(5,6,13) 119.7818 -DE/DX = 0.0 ! ! A21 A(7,6,13) 120.0887 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.3958 -DE/DX = 0.0 ! ! A23 A(6,7,12) 120.3048 -DE/DX = 0.0 ! ! A24 A(8,7,12) 120.2947 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.4173 -DE/DX = 0.0 ! ! A26 A(7,8,11) 119.9888 -DE/DX = 0.0 ! ! A27 A(9,8,11) 119.5907 -DE/DX = 0.0 ! ! A28 A(4,9,8) 120.95 -DE/DX = 0.0 ! ! A29 A(4,9,10) 119.6931 -DE/DX = 0.0 ! ! A30 A(8,9,10) 119.3271 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -16.903 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) 161.0703 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 104.4444 -DE/DX = 0.0 ! ! D4 D(18,1,2,16) -77.5822 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -137.7072 -DE/DX = 0.0 ! ! D6 D(19,1,2,16) 40.2662 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -2.2439 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) 175.5412 -DE/DX = 0.0 ! ! D9 D(16,2,3,4) 179.8055 -DE/DX = 0.0 ! ! D10 D(16,2,3,15) -2.4095 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 145.8337 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -36.225 -DE/DX = 0.0 ! ! D13 D(15,3,4,5) -31.9942 -DE/DX = 0.0 ! ! D14 D(15,3,4,9) 145.9471 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 179.8658 -DE/DX = 0.0 ! ! D16 D(3,4,5,14) -0.69 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) 1.8103 -DE/DX = 0.0 ! ! D18 D(9,4,5,14) -178.7454 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) -179.4467 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) -1.4429 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) -1.4855 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) 176.5183 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.8733 -DE/DX = 0.0 ! ! D24 D(4,5,6,13) 179.4246 -DE/DX = 0.0 ! ! D25 D(14,5,6,7) 179.6856 -DE/DX = 0.0 ! ! D26 D(14,5,6,13) -0.0165 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.435 -DE/DX = 0.0 ! ! D28 D(5,6,7,12) -179.6492 -DE/DX = 0.0 ! ! D29 D(13,6,7,8) 179.2662 -DE/DX = 0.0 ! ! D30 D(13,6,7,12) 0.052 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 0.7528 -DE/DX = 0.0 ! ! D32 D(6,7,8,11) -178.5979 -DE/DX = 0.0 ! ! D33 D(12,7,8,9) 179.9671 -DE/DX = 0.0 ! ! D34 D(12,7,8,11) 0.6164 -DE/DX = 0.0 ! ! D35 D(7,8,9,4) 0.2297 -DE/DX = 0.0 ! ! D36 D(7,8,9,10) -177.7813 -DE/DX = 0.0 ! ! D37 D(11,8,9,4) 179.583 -DE/DX = 0.0 ! ! D38 D(11,8,9,10) 1.572 -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 0.151700D+00 0.385582D+00 0.128616D+01 x -0.702741D-01 -0.178619D+00 -0.595809D+00 y 0.410973D-01 0.104459D+00 0.348438D+00 z -0.128005D+00 -0.325357D+00 -0.108527D+01 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 0.110340D+03 0.163507D+02 0.181926D+02 aniso 0.738029D+02 0.109365D+02 0.121685D+02 xx 0.148587D+03 0.220183D+02 0.244986D+02 yx 0.222366D+01 0.329513D+00 0.366632D+00 yy 0.698954D+02 0.103574D+02 0.115242D+02 zx 0.148356D+02 0.219841D+01 0.244607D+01 zy 0.623578D+01 0.924048D+00 0.102814D+01 zz 0.112537D+03 0.166763D+02 0.185549D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.26475116 -0.75275987 -0.14078460 6 -1.32057386 -0.53257292 -2.47921464 6 -0.60406040 -0.72795829 -4.89635507 6 1.94332680 -1.12846528 -5.94632038 6 2.20332206 -2.56922352 -8.15591727 6 4.55713043 -3.00249601 -9.23053674 6 6.71700289 -1.97334204 -8.13778770 6 6.49041761 -0.49696334 -5.97483826 6 4.13375838 -0.07474922 -4.89353336 1 3.98755731 1.13446522 -3.25139073 1 8.15542958 0.34879638 -5.13353756 1 8.55545242 -2.29913389 -8.97797422 1 4.70672698 -4.13743531 -10.92881180 1 0.52895880 -3.37033346 -9.02520409 1 -2.09482693 -0.64431271 -6.30755182 1 -3.32445219 -0.23035420 -2.14448080 1 2.08265224 -1.65115006 -0.50018890 1 0.62846424 1.10297902 0.70418255 1 -0.73302351 -1.86186603 1.28894107 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.151700D+00 0.385582D+00 0.128616D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.151700D+00 0.385582D+00 0.128616D+01 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 0.110340D+03 0.163507D+02 0.181926D+02 aniso 0.738029D+02 0.109365D+02 0.121685D+02 xx 0.128215D+03 0.189995D+02 0.211398D+02 yx -0.170305D+01 -0.252367D+00 -0.280796D+00 yy 0.774716D+02 0.114801D+02 0.127733D+02 zx -0.240987D+02 -0.357105D+01 -0.397333D+01 zy 0.204857D+02 0.303567D+01 0.337764D+01 zz 0.125333D+03 0.185724D+02 0.206646D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-311+G(2d,p)\C9H10\ESSELMAN\20-Aug-2 025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\C9H10 cis beta-methylstyrene C1\\0,1\C,0.1854193948,0.3718 400792,0.1058790864\C,0.0094498255,-0.1323798253,1.5071014087\C,0.9440 547732,-0.3538172552,2.4387768815\C,2.4069943468,-0.209085188,2.340564 9273\C,3.1221165075,0.2155781151,3.4700151595\C,4.5017648656,0.3664519 048,3.4349628149\C,5.206750956,0.0779779522,2.2700161268\C,4.517402988 5,-0.37026861,1.1480984259\C,3.1351810484,-0.5146677529,1.182449762\H, 2.6207124952,-0.8989325884,0.3116801324\H,5.0592437135,-0.6194294912,0 .2430303155\H,6.2840840047,0.1892854554,2.2412098363\H,5.0289060597,0. 7050516859,4.3193163908\H,2.5811555005,0.4377029273,4.3834710649\H,0.5 899168598,-0.6523240106,3.4223624585\H,-1.0204806193,-0.3101300753,1.8 055366678\H,1.1559100466,0.8422774538,-0.0504824328\H,0.0815121141,-0. 4368496039,-0.6266188411\H,-0.5916604672,1.1044195993,-0.1289316106\\V ersion=ES64L-G16RevC.01\State=1-A\HF=-349.065505\RMSD=3.227e-09\RMSF=6 .570e-06\ZeroPoint=0.1610673\Thermal=0.1692119\ETot=-348.8962931\HTot= -348.8953489\GTot=-348.9376436\Dipole=-0.0702741,0.0410973,-0.1280053\ DipoleDeriv=0.0044733,-0.0204047,0.005676,-0.0875252,0.1389369,0.03799 97,-0.0434159,0.0666073,-0.069236,-0.0465938,0.0253541,-0.0491822,0.01 38466,-0.169778,-0.1458993,0.1670748,-0.1477918,0.2653044,0.1729047,0. 0174864,-0.0003823,0.1309272,-0.1552066,-0.0178632,-0.1399532,-0.06059 12,-0.0314864,0.2786863,0.0105453,0.0681422,-0.0435228,-0.0084179,0.01 49699,0.054776,0.0375905,-0.0565417,-0.1299629,-0.0038821,-0.0968221,- 0.0444474,-0.1105187,0.0413547,-0.0787843,0.0305139,0.0533859,0.014070 2,0.0404465,0.0621631,0.0715573,-0.1134367,0.0838575,0.0598957,0.06578 46,0.0584156,-0.0116774,0.0264571,-0.0377394,0.0171093,-0.1275097,0.02 0801,0.0030594,0.0286569,-0.0608295,0.0107708,-0.0130527,-0.0613517,-0 .0300695,-0.1142147,0.0462045,-0.0800392,0.0632053,0.0579637,-0.126033 ,0.0350342,0.0067945,0.0598653,-0.0862302,0.0534324,0.0597354,0.050132 6,-0.020235,0.0352019,-0.045053,-0.0565804,-0.0433306,0.0971123,-0.057 3121,-0.0562463,-0.0543567,-0.0232853,0.0080434,0.0129762,0.0645694,0. 0134424,0.1126908,-0.0552957,0.0861383,-0.0529385,-0.044338,-0.1081192 ,-0.0239231,0.0042322,-0.0277811,0.1282724,-0.0194611,0.0081921,-0.019 7022,0.0732925,0.0131247,-0.0305796,-0.069755,-0.0390911,0.1092652,-0. 0627601,-0.0764274,-0.0628204,-0.0464273,0.0230756,0.0095693,0.0913966 ,0.0017655,0.1141116,-0.0443315,0.0717793,-0.0432649,-0.0354111,-0.033 2783,-0.0180342,0.0057396,-0.0390436,0.1128885,0.0463741,0.0455095,0.0 661254,-0.0886019,-0.1289775,-0.0341724,0.0331561,-0.0373241,0.1008791 ,0.0441616,0.0309935,0.0499361,-0.0005789,-0.0445361,-0.0795622,0.0530 734,-0.0515304,0.0294952,0.0203535,0.0121306,0.0002008,0.0314075,0.112 3062,-0.0114743,0.0248011,0.0039882,-0.0420978,-0.0911173,-0.0847108,- 0.0432908,-0.0825936,-0.043479,0.1022691,-0.0479311,0.1311642,-0.01624 18,0.0845315,-0.0397076,0.026003,0.0197951\Polar=148.5866705,2.2236629 ,69.8954416,14.8356339,6.2357826,112.5373209\Quadrupole=2.3912875,-4.2 721488,1.8808613,0.3693484,0.5402918,1.0986129\PG=C01 [X(C9H10)]\NImag =0\\0.57345789,0.00711776,0.51968214,0.00154333,0.01023438,0.47584263, -0.09434125,-0.01006962,0.01954640,0.71545564,-0.00653408,-0.08871902, 0.04252136,0.00700146,0.19458270,0.01699051,0.05069656,-0.19096099,0.1 1918676,-0.14412328,0.61532578,0.01176750,-0.00070072,-0.00413798,-0.3 0059077,0.04123513,-0.17848762,0.65840903,0.00562475,0.00445249,0.0095 4551,0.04279409,-0.06941108,0.06003509,0.00724224,0.17355065,-0.020490 77,0.00626740,-0.02303251,-0.19779271,0.06334632,-0.29839470,0.1126395 1,-0.13828728,0.69287214,-0.00010729,0.00087009,0.00421555,-0.03236234 ,-0.00324824,-0.01472990,-0.21587235,-0.01942889,0.02368947,0.62980607 ,-0.00005639,-0.00524750,-0.00228758,0.00287715,0.00536515,-0.00256631 ,-0.01430226,-0.06789108,0.00352090,0.04313243,0.20444033,-0.00041499, -0.00220842,0.00019607,-0.02271394,-0.00272072,0.00991630,0.00867747,0 .00019550,-0.10417440,-0.02211832,0.12434102,0.60689545,0.00035071,-0. 00105048,-0.00103596,-0.00081485,-0.00200343,0.00568827,-0.03375524,-0 .01158523,-0.03311530,-0.16180278,-0.02350332,-0.03797347,0.68179237,0 .00003469,-0.00000359,-0.00021944,0.00032286,0.00133638,0.00051928,-0. 00462307,0.00300987,-0.00295524,-0.04297665,-0.08889300,-0.05347561,0. 04559872,0.18674264,0.00028873,0.00001441,-0.00067669,0.00544103,-0.00 048999,0.00238015,-0.01350339,-0.00081058,0.00375514,-0.09045905,-0.05 961573,-0.23779659,-0.05626606,0.15153467,0.64456284,-0.00060432,0.000 50843,0.00067815,-0.00172598,0.00037236,-0.00155860,0.00642868,-0.0009 2960,-0.00143077,-0.02888053,-0.02632167,-0.06914017,-0.32950198,-0.02 049628,0.03753782,0.66827403,0.00018099,0.00012553,0.00012471,-0.00085 126,-0.00006476,-0.00004228,-0.00176291,0.00548169,-0.00317390,-0.0113 0604,0.00606713,0.00156589,-0.03930244,-0.07161150,-0.01569430,0.06701 042,0.19463830,0.00041406,-0.00013546,-0.00039404,-0.00031199,-0.00052 858,0.00130366,-0.00257681,-0.00314407,-0.00465309,-0.02613795,0.00538 001,0.03401008,-0.02394997,-0.02233201,-0.12443523,0.01529694,0.168094 46,0.66079664,-0.00031008,-0.00031437,-0.00012953,0.00045077,0.0001195 9,0.00128760,-0.00260261,0.00026937,-0.00069320,0.00328973,0.00079642, 0.00012695,-0.02945337,0.00530401,0.02918320,-0.17925465,0.02353951,0. 11545828,0.73057764,-0.00031128,0.00022228,0.00013345,0.00001516,0.000 30501,-0.00001060,0.00012245,-0.00112493,0.00001296,0.00129641,-0.0121 2832,-0.01819021,0.01949674,0.01339025,0.00997971,0.00376281,-0.077882 27,-0.04963339,0.06274073,0.18719050,-0.00069353,0.00030223,0.00050640 ,-0.00034717,0.00075189,-0.00037403,0.00129288,0.00011451,-0.00083676, -0.00066000,-0.01769061,-0.06170213,0.07419704,0.01473372,0.02770588,0 .05396219,-0.05625388,-0.26119062,-0.01897354,0.14938896,0.60120749,0. 00083215,-0.00020393,-0.00032263,-0.00082399,-0.00106338,-0.00109587,0 .00437461,-0.00004917,0.00304921,-0.02940587,0.01858100,0.07148419,-0. 04938849,-0.01319317,-0.02398354,0.06400988,-0.00111629,-0.02310535,-0 .17784856,-0.02741965,-0.04577936,0.66693301,0.00043994,-0.00010793,0. 00045539,-0.00118493,-0.00029044,0.00066643,-0.00076563,0.00598858,-0. 00426778,0.00626780,0.01225455,0.01583934,-0.01344837,-0.00969532,-0.0 0552689,0.01292725,0.00222937,-0.02251789,-0.04801612,-0.09081501,-0.0 6847605,0.04277102,0.19670360,0.00005468,-0.00002667,-0.00033673,-0.00 000056,0.00003967,-0.00076784,0.00220837,-0.00290001,-0.00321305,0.028 09068,0.00950778,0.02865856,-0.02613487,-0.00579573,-0.01461143,0.0212 4580,-0.01737872,-0.05345476,-0.10710161,-0.07424232,-0.25159404,-0.04 922764,0.17153234,0.65843010,-0.00155925,0.00186917,-0.00030298,0.0026 2795,0.00082897,0.00328761,-0.02353609,0.00553014,0.02784302,-0.166963 88,0.00533408,0.04653483,0.06073146,0.01340590,0.01749092,-0.05012972, 0.00402244,0.02886409,-0.02767658,-0.02796305,-0.07211137,-0.32594387, -0.01713016,0.03784759,0.67070237,0.00081002,-0.00150702,-0.00012966,0 .00052594,-0.00006154,0.00189148,-0.00389365,0.00504988,0.00251394,0.0 2598576,-0.08215638,-0.05588481,-0.00056350,0.00250191,-0.01751643,0.0 0395215,-0.00559787,-0.00026193,-0.01377469,0.00626529,0.00018764,-0.0 3719404,-0.07216451,-0.01702188,0.07012440,0.20663908,-0.00077496,-0.0 0086461,0.00064038,-0.00447516,-0.00047284,-0.00295169,0.01464478,0.00 072264,0.00499800,0.09624978,-0.04763938,-0.24162910,-0.01954279,-0.02 264999,-0.04995773,0.02623233,-0.00025662,-0.01715626,-0.02726926,0.00 527190,0.03278967,-0.02347365,-0.02371557,-0.12327370,0.02126313,0.179 26383,0.63590684,-0.00089934,0.00142689,-0.00033302,-0.00013161,0.0000 5500,0.00045534,0.00065584,0.00055541,-0.00017048,0.01147296,0.0057752 3,0.01327292,-0.00109878,0.00030142,0.00334930,-0.00066941,0.00026160, 0.00073871,-0.00541770,-0.00084231,0.00170432,-0.01086885,-0.01126814, -0.02726641,-0.12114702,-0.05010352,-0.10502026,0.12843362,0.00006625, 0.00041601,-0.00010420,0.00075394,0.00003476,-0.00137429,0.00131872,-0 .00331751,0.00213369,-0.00537090,0.00100556,-0.00482427,0.00066219,0.0 0574179,-0.00218652,0.00021230,-0.00069206,0.00039189,-0.00111577,0.00 661229,-0.00159487,-0.00049887,0.00229125,-0.00269343,-0.04964273,-0.0 7410819,-0.08719632,0.05304723,0.06683584,-0.00010872,0.00120534,0.000 08562,0.00057061,0.00007171,0.00012374,-0.00195344,0.00144832,0.000200 63,-0.01395823,-0.00896321,-0.01720631,0.00412393,-0.00249926,-0.00245 901,0.00080027,0.00032987,0.00004455,0.00084367,-0.00175805,0.00240666 ,0.00185978,0.00053058,0.00440221,-0.10398128,-0.08681747,-0.23662576, 0.11443595,0.09536036,0.24922345,-0.00004619,0.00001601,-0.00001902,-0 .00008256,-0.00009867,0.00013291,0.00005041,0.00029792,0.00129379,-0.0 0528236,-0.00156388,-0.00094181,-0.00077521,-0.00029751,-0.00083862,-0 .00071492,-0.00171388,-0.00275580,0.01203465,-0.00385375,-0.01418126,- 0.12784249,0.02882319,0.11457239,-0.01131713,0.00805305,0.02793067,0.0 0101685,0.00039879,-0.00054339,0.13224282,0.00012937,-0.00004149,-0.00 000380,-0.00008818,-0.00007028,-0.00007550,0.00020106,0.00025180,0.000 12486,-0.00185130,0.00672642,-0.00139102,-0.00053677,-0.00085867,0.000 18444,-0.00186695,0.00568735,-0.00342530,0.00627358,0.00113617,-0.0077 4522,0.02822351,-0.05369171,-0.06010695,-0.00132230,0.00392692,0.00275 179,0.00063577,-0.00345715,0.00153821,-0.03065120,0.04462998,0.0000054 7,0.00002085,0.00001694,0.00006349,0.00002792,-0.00005236,-0.00024883, -0.00009336,0.00002533,-0.00011923,-0.00167402,0.00235737,-0.00074860, 0.00026601,0.00023090,-0.00367833,-0.00347689,-0.00192075,0.01506206,- 0.00519178,-0.01703832,0.11477471,-0.05956224,-0.24766924,-0.00136152, -0.00021352,0.00286151,0.00016524,0.00151108,0.00032199,-0.12428533,0. 06683282,0.26137892,-0.00000212,0.00003374,-0.00000399,-0.00003135,-0. 00000879,-0.00000058,0.00002699,0.00008968,-0.00004863,0.00061509,0.00 018384,-0.00002549,0.00072832,0.00032394,0.00326813,-0.01173334,-0.002 20365,-0.00192512,-0.33072184,-0.03055280,0.00808797,-0.01143961,-0.00 068560,0.00263161,0.00082358,-0.00168063,-0.00275945,-0.00064676,-0.00 001749,0.00020820,0.00078150,0.00038339,-0.00043417,0.35152049,-0.0000 9913,0.00005359,-0.00008943,0.00015603,-0.00002709,-0.00008981,0.00045 702,-0.00090475,0.00029543,-0.00004945,-0.00115591,-0.00022681,0.00014 924,0.00619452,-0.00293848,0.00695993,0.00369853,0.00041409,-0.0303451 4,-0.04072346,-0.00664175,-0.01031712,0.00204055,0.00103055,-0.0013196 7,0.00570811,-0.00369637,-0.00051528,0.00011892,-0.00000666,0.00063047 ,-0.00327833,0.00145654,0.03377962,0.03124607,0.00002545,0.00002864,0. 00003461,-0.00002631,0.00004103,-0.00000299,-0.00007753,0.00036781,0.0 0007563,0.00000370,-0.00004052,-0.00127816,0.00232469,-0.00311229,-0.0 0361579,0.02749402,0.00343094,0.00406135,0.00803054,-0.00652210,-0.058 10484,-0.02668636,-0.00203905,0.00540572,-0.00182584,-0.00369160,-0.00 323072,-0.00126884,-0.00019153,0.00007573,0.00041439,0.00149768,0.0005 1785,-0.00896815,0.00893882,0.05543633,-0.00001688,-0.00004228,0.00000 295,-0.00047673,-0.00010010,0.00024305,0.00000027,-0.00034135,-0.00151 888,-0.00519869,-0.00101876,0.00183680,-0.01076126,-0.01028506,-0.0275 7499,-0.12439317,-0.04395735,-0.10737796,0.01210254,0.00539775,0.01402 121,-0.00077356,0.00017804,0.00332296,-0.00080564,0.00025167,0.0008061 1,0.00005246,0.00008874,-0.00013306,0.00037322,0.00029334,0.00075405,0 .00077934,0.00029283,-0.00072425,0.12823466,-0.00001731,-0.00005428,-0 .00000648,0.00000842,-0.00013139,0.00004106,-0.00005216,0.00011249,-0. 00023036,-0.00108707,0.00689204,-0.00173116,-0.00064130,0.00203594,-0. 00286603,-0.04409662,-0.06528251,-0.07614339,-0.00377667,0.00115251,-0 .00469211,0.00037073,0.00626313,-0.00262488,0.00005444,-0.00062119,0.0 0053078,0.00008273,-0.00103849,0.00035118,-0.00018348,0.00009368,-0.00 023455,0.00054477,-0.00331992,0.00130386,0.04845294,0.05745309,0.00000 427,0.00000582,-0.00001353,-0.00003688,-0.00000612,0.00006450,0.000147 84,0.00001884,-0.00000602,0.00096661,-0.00146582,0.00244211,0.00171170 ,0.00053836,0.00418355,-0.10742555,-0.07631693,-0.23992232,-0.01535621 ,-0.00804338,-0.01701236,0.00421893,-0.00253350,-0.00239663,0.00086274 ,0.00038158,0.00007225,-0.00011624,0.00030637,-0.00012178,-0.00077112, -0.00047977,-0.00092107,0.00012070,0.00140599,0.00060207,0.11619489,0. 08485500,0.25265498,0.00003801,-0.00006128,-0.00000168,0.00011339,0.00 000288,0.00000064,0.00054501,0.00053067,-0.00143988,0.01066558,-0.0032 1065,-0.01287843,-0.12609627,0.02513135,0.11407630,-0.01120943,0.00741 537,0.02824760,-0.00538744,-0.00177733,-0.00099608,-0.00067463,-0.0002 1797,-0.00071634,-0.00096741,-0.00183185,-0.00271352,0.00048049,-0.000 19703,-0.00078637,0.00004057,0.00014837,0.00004610,-0.00066803,0.00029 655,0.00135296,0.00101504,0.00039003,-0.00050453,0.13203244,0.00007740 ,0.00003511,0.00002642,0.00016461,-0.00013598,0.00035058,0.00159382,-0 .00271715,0.00038424,0.00490372,0.00157602,-0.00816527,0.02481912,-0.0 5002711,-0.05371477,-0.00193769,0.00402010,0.00338061,-0.00161173,0.00 665432,-0.00169936,-0.00027779,-0.00081091,0.00010884,-0.00169822,0.00 500611,-0.00312718,0.00025294,0.00017372,-0.00044279,0.00013737,-0.000 99402,0.00035040,-0.00016924,0.00022554,0.00012301,0.00065100,-0.00359 624,0.00133458,-0.02637765,0.04046188,0.00011416,-0.00009077,-0.000000 93,-0.00067325,0.00004439,0.00019078,0.00185395,0.00183095,0.00044845, 0.01480251,-0.00503760,-0.01794441,0.11370038,-0.05320354,-0.25003947, -0.00126055,-0.00041473,0.00284010,0.00000609,-0.00147091,0.00238640,- 0.00084838,0.00017242,0.00015262,-0.00371402,-0.00288311,-0.00215709,0 .00081885,-0.00034276,-0.00095137,0.00006402,0.00029056,-0.00012520,-0 .00015492,-0.00005698,-0.00001673,0.00021520,0.00141182,0.00042082,-0. 12390960,0.06026488,0.26447968,-0.00206224,-0.00022108,-0.00178101,0.0 0716279,0.00758152,-0.02369879,-0.08323414,-0.02855615,0.08145975,-0.0 1170580,-0.00739295,0.02838704,0.00087163,0.00132697,0.00155533,-0.000 07099,0.00019394,-0.00024823,-0.00004783,-0.00017070,0.00004048,-0.000 44179,0.00115707,0.00083358,-0.00436282,-0.00191495,-0.00147034,0.0001 5579,-0.00022038,0.00012791,-0.00043884,0.00005875,-0.00000046,0.00000 604,-0.00006752,-0.00005870,-0.00003400,-0.00003303,-0.00002018,0.0000 7784,-0.00057482,-0.00089114,0.09306507,-0.00048923,0.01085553,0.00356 556,0.00022371,0.00196819,0.00780356,-0.03124448,-0.05779595,0.0687174 9,0.00374242,0.00287774,0.00258065,-0.00043318,0.00000765,-0.00006947, 0.00040352,-0.00026371,-0.00021840,-0.00028310,-0.00010487,-0.00022177 ,0.00091011,0.00013825,0.00045969,-0.00122451,0.00083384,0.00021861,-0 .00002581,0.00016701,0.00004690,-0.00002529,-0.00008737,-0.00000118,0. 00000977,0.00005860,-0.00005014,-0.00001130,0.00000159,0.00000102,-0.0 0019449,0.00002628,-0.00038016,0.02770214,0.04870226,-0.00356497,0.002 58650,0.00159408,0.00782695,0.00807815,-0.02120478,0.07776725,0.070555 32,-0.27112568,0.00149752,0.00054228,-0.00162104,-0.00198601,-0.000878 79,0.00035415,0.00097695,-0.00044539,0.00013010,-0.00024239,0.00010741 ,0.00051776,-0.00020926,-0.00020137,-0.00022826,0.00039775,0.00070618, 0.00071050,-0.00010023,0.00008655,0.00006119,0.00006353,0.00003873,-0. 00000908,0.00000064,0.00015200,-0.00000797,0.00005286,0.00003329,-0.00 000819,0.00009297,0.00070502,0.00027001,-0.08244713,-0.07996533,0.2911 8641,-0.00151835,-0.00028314,-0.00000877,-0.29539157,-0.04177580,0.068 86438,-0.02277295,-0.00387207,0.00672326,0.00060773,-0.00008571,-0.003 91736,-0.00106349,0.00013463,0.00053938,-0.00008936,-0.00022872,-0.000 34128,0.00000232,0.00000493,-0.00002171,-0.00001107,0.00003083,0.00005 329,0.00023748,-0.00004030,-0.00006578,0.00008099,0.00000630,0.0000392 8,-0.00004163,-0.00000253,0.00001957,-0.00002523,0.00000318,0.00000066 ,-0.00012490,-0.00002533,-0.00000239,0.00001163,0.00001914,-0.00008080 ,0.00107309,0.00076652,-0.00020639,0.31678986,-0.00796827,0.00081760,0 .00447024,-0.04275505,-0.04609834,0.01657278,0.00568337,0.00590269,-0. 00111048,0.00035598,0.01049119,0.00411519,0.00148027,-0.00003770,-0.00 052983,0.00016271,-0.00041469,0.00060382,-0.00004590,0.00013423,0.0000 4475,-0.00012370,-0.00050555,0.00018337,-0.00078999,-0.00052826,0.0004 9348,-0.00016925,0.00021720,-0.00016391,-0.00002268,-0.00002084,-0.000 00233,0.00000047,0.00005588,-0.00002820,0.00012548,0.00001440,-0.00000 605,0.00000757,0.00016012,-0.00004292,0.00072657,-0.00719355,-0.002206 23,0.04565636,0.03616395,0.02819516,0.00737321,-0.00656321,0.07371543, 0.01750495,-0.07475267,-0.02471321,-0.00162037,0.00594619,-0.00176536, 0.00398023,-0.00107890,-0.00022064,-0.00003039,0.00027348,-0.00000344, -0.00029200,-0.00001088,-0.00003396,0.00006741,0.00002059,-0.00013079, -0.00021433,0.00025962,-0.00041335,-0.00042321,-0.00021056,-0.00011506 ,0.00031817,0.00005658,-0.00007910,0.00000102,0.00001096,-0.00000605,0 .00003285,-0.00000173,-0.00005914,-0.00001138,-0.00000940,0.00004162,0 .00008229,-0.00008572,-0.00079493,-0.00278317,0.00039235,-0.07265257,- 0.02469832,0.07981426,-0.25829611,-0.10205606,0.03081837,-0.00208993,- 0.00094769,0.00391295,-0.00097136,0.00117904,-0.00099982,0.00146053,0. 00038082,-0.00026611,-0.00027029,-0.00013032,-0.00022861,0.00038122,-0 .00002507,-0.00025997,0.00010333,0.00008171,0.00052026,-0.00078367,-0. 00011838,-0.00036710,-0.00089295,0.00112152,0.00052445,-0.00105417,0.0 0084249,-0.00118841,0.00001145,-0.00001848,-0.00001324,-0.00000341,0.0 0001115,-0.00000564,0.00002098,0.00001026,0.00000215,-0.00000908,-0.00 000974,0.00002054,0.00002952,-0.00012612,0.00011818,0.00135174,-0.0013 1509,-0.00013709,0.28171359,-0.10093493,-0.09642321,0.01724425,-0.0095 5686,-0.00446918,-0.00038548,0.00029172,0.00036352,0.00015746,-0.00064 639,-0.00048747,-0.00003130,0.00042749,0.00004211,0.00009746,-0.000353 21,-0.00006211,-0.00000999,0.00005321,-0.00017037,-0.00027647,0.000337 28,0.00024424,-0.00027522,0.00042603,0.00058095,0.00065825,0.00056249, -0.00121444,-0.00003957,0.00004207,0.00003608,0.00000730,-0.00003573,- 0.00004695,-0.00003505,0.00000160,0.00001040,-0.00001237,-0.00003126,- 0.00002543,-0.00009036,0.00009541,0.00028092,-0.00003148,0.00022142,0. 00053028,0.00144275,0.11131563,0.10013163,0.02910783,0.01571660,-0.051 50581,0.03138888,0.01307025,-0.00415254,-0.00006016,-0.00079971,0.0012 0331,-0.00020695,0.00048744,-0.00002853,-0.00035325,-0.00027283,-0.000 18170,0.00025345,0.00005351,-0.00011892,-0.00000922,0.00010786,0.00027 068,-0.00041475,-0.00016199,0.00000333,-0.00050158,0.00022098,0.000031 73,-0.00019490,0.00016970,0.00016854,0.00002872,-0.00003103,-0.0000063 9,0.00001408,0.00000368,0.00001253,-0.00000049,0.00001765,-0.00000617, 0.00002090,0.00002201,0.00003401,0.00001726,-0.00073281,0.00012045,0.0 0027694,0.00231928,-0.00524884,-0.03433071,-0.01855430,0.05665743,-0.0 4648584,-0.01866839,-0.01338707,-0.00032872,0.00309292,0.00058556,-0.0 0024435,0.00023943,-0.00044550,0.00067494,0.00031532,0.00003906,-0.000 24038,0.00005917,-0.00017372,0.00028516,-0.00009553,-0.00015967,0.0001 7669,0.00017296,0.00027459,-0.00031952,0.00005380,0.00011284,0.0005499 2,-0.00064642,-0.00017469,-0.00023269,0.00013848,-0.00000645,-0.000019 05,-0.00004699,-0.00000911,0.00001728,0.00000991,0.00002396,0.00001205 ,-0.00001845,0.00001836,0.00000156,0.00003121,0.00001401,-0.00001575,- 0.00004086,-0.00009614,-0.00013544,-0.00055447,-0.00024839,-0.00234033 ,-0.02192860,-0.01976682,0.04672663,-0.01954448,-0.18395690,-0.1220859 5,0.00200548,0.01247385,0.00773652,0.00061128,-0.00040640,0.00132086,- 0.00008363,0.00042229,0.00033074,0.00011621,0.00005462,0.00004482,-0.0 0006436,-0.00003671,0.00000960,0.00010599,-0.00000959,-0.00002983,0.00 002778,-0.00017567,0.00011412,-0.00017076,-0.00004796,-0.00007183,0.00 007937,0.00027526,-0.00013932,-0.00001131,0.00000241,-0.00000862,-0.00 000656,0.00004974,-0.00001560,0.00000505,0.00000115,0.00000578,0.00000 454,-0.00002821,0.00002863,0.00006919,-0.00108373,-0.00019879,-0.00024 029,-0.00029627,-0.00076229,-0.00062958,-0.01045821,-0.00796209,0.0196 7696,0.20089917,-0.01507019,-0.12670895,-0.15179175,-0.00563948,-0.020 07060,-0.02452572,0.00317471,0.00124149,-0.00101105,0.00048879,-0.0013 2361,-0.00023990,-0.00037015,-0.00009124,0.00017154,0.00010338,0.00010 657,0.00001953,-0.00015751,-0.00000342,0.00010211,-0.00012594,0.000011 51,0.00004149,-0.00014691,-0.00005590,-0.00049538,-0.00031919,0.000078 59,0.00006651,-0.00004143,-0.00000225,0.00001452,-0.00000192,0.0000135 1,0.00002065,-0.00003562,-0.00000730,-0.00001479,0.00002324,-0.0000020 8,0.00003839,-0.00049055,0.00252446,0.00019328,0.00048002,0.00073459,- 0.00010532,-0.00038393,0.00356126,0.00301871,0.01720355,0.13584758,0.1 7013410,-0.18019701,0.12182925,-0.03534111,0.00338112,-0.00450964,-0.0 0106422,0.00132152,0.00040974,0.00144795,-0.00101073,0.00007931,0.0000 3083,0.00054790,0.00005839,0.00029784,-0.00040116,-0.00006114,0.000130 43,-0.00001700,-0.00020075,-0.00033693,0.00041633,0.00018637,-0.000159 26,-0.00037039,0.00081905,0.00008860,-0.00018268,-0.00047226,-0.000350 23,0.00000891,0.00003758,0.00000812,-0.00002694,-0.00003263,-0.0000287 6,-0.00000571,0.00001709,-0.00001511,-0.00000928,0.00000655,-0.0000770 4,-0.00002757,0.00034020,0.00005794,0.00101915,-0.00045440,-0.00057912 ,-0.01836106,0.01971264,-0.00526926,0.00191784,-0.00195087,0.00130912, 0.19199678,0.12147394,-0.16059934,0.03660528,0.00765707,-0.00658694,0. 00235422,-0.00141195,-0.00059478,0.00122950,-0.00050605,-0.00015876,-0 .00011874,0.00031805,0.00006920,0.00010352,-0.00020550,-0.00003981,0.0 0007593,0.00008107,-0.00010403,-0.00020178,0.00023570,0.00010353,0.000 08946,-0.00033418,0.00028084,-0.00022056,-0.00011176,-0.00006177,-0.00 005224,0.00002279,0.00000906,-0.00001443,0.00001126,0.00000637,-0.0000 0571,0.00001775,0.00001360,0.00001062,-0.00002783,-0.00000413,-0.00002 981,0.00024003,0.00061132,0.00033594,-0.00028940,0.00060765,0.00003258 ,-0.00956609,0.01113724,-0.00367422,0.01820958,-0.01767884,0.00414578, -0.13581449,0.17298959,-0.03562554,0.03558292,-0.05364055,-0.02572208, 0.02291450,-0.01116461,0.00335222,0.00157940,-0.00307756,0.00015038,0. 00054472,0.00022351,-0.00004894,-0.00007568,0.00015600,-0.00008388,0.0 0003970,0.00005088,-0.00003196,-0.00000351,-0.00006055,0.00001670,0.00 000864,0.00019204,-0.00003284,-0.00026610,-0.00032291,-0.00003602,0.00 015180,0.00012683,-0.00004355,0.00000074,0.00000611,-0.00000285,0.0000 0284,0.00001645,-0.00002568,0.00000299,-0.00000802,0.00004409,0.000018 56,0.00005967,-0.00051990,-0.00149551,-0.00132529,0.00030025,-0.000749 21,0.00129317,0.00226372,-0.00342713,-0.00027185,0.01619565,-0.0141643 4,0.00436308,0.03985021,-0.04066533,0.06338361\\-0.00000720,-0.0000014 4,0.00000830,0.00002478,0.00000541,-0.00001220,-0.00000827,-0.00000384 ,0.00001053,0.00000205,0.00000577,0.00001719,-0.00000219,-0.00000408,- 0.00000661,0.00000286,0.00000280,-0.00000566,0.00000016,-0.00000058,0. 00000346,-0.00000370,-0.00000108,-0.00000376,0.00000486,-0.00000241,-0 .00000738,-0.00000087,0.00000060,0.00000282,-0.00000046,0.00000196,-0. 00000122,0.00000008,0.00000101,-0.00000052,0.00000055,-0.00000084,-0.0 0000023,0.00000114,0.00000245,0.00000003,-0.00000432,-0.00000101,-0.00 000410,-0.00000449,-0.00000112,-0.00000192,-0.00001558,-0.00000504,-0. 00000681,0.00000161,0.00001190,0.00000658,0.00000900,-0.00001044,0.000 00149\\\@ The archive entry for this job was punched. ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 49 minutes 13.4 seconds. Elapsed time: 0 days 0 hours 3 minutes 5.9 seconds. File lengths (MBytes): RWF= 149 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 20 20:28:11 2025.