Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/386033/Gau-52423.inp" -scrdir="/scratch/webmo-1704971/386033/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 52424. 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 18-Jun-2026 ****************************************** %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; ------------------- C6H12 E-3-hexene Ci ------------------- 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 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 H 5 B10 6 A9 7 D8 0 H 4 B11 5 A10 6 D9 0 H 3 B12 2 A11 1 D10 0 H 2 B13 1 A12 3 D11 0 H 2 B14 1 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.53112 B2 1.51434 B3 1.33616 B4 1.51434 B5 1.53112 B6 1.09226 B7 1.09554 B8 1.092 B9 1.09329 B10 1.0989 B11 1.10423 B12 1.10423 B13 1.09329 B14 1.0989 B15 1.09226 B16 1.092 B17 1.09554 A1 113.21912 A2 125.03346 A3 125.03346 A4 113.21912 A5 111.29812 A6 110.85925 A7 111.41279 A8 109.7002 A9 108.7119 A10 115.91797 A11 115.91797 A12 109.7002 A13 108.7119 A14 111.29812 A15 111.41279 A16 110.85925 D1 170.1609 D2 180. D3 -170.1609 D4 -179.33606 D5 -59.5548 D6 60.30029 D7 57.40443 D8 -57.97535 D9 11.08827 D10 -11.08827 D11 123.25951 D12 -121.36071 D13 179.33606 D14 -60.30029 D15 59.5548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5311 estimate D2E/DX2 ! ! R2 R(1,16) 1.0923 estimate D2E/DX2 ! ! R3 R(1,17) 1.092 estimate D2E/DX2 ! ! R4 R(1,18) 1.0955 estimate D2E/DX2 ! ! R5 R(2,3) 1.5143 estimate D2E/DX2 ! ! R6 R(2,14) 1.0933 estimate D2E/DX2 ! ! R7 R(2,15) 1.0989 estimate D2E/DX2 ! ! R8 R(3,4) 1.3362 estimate D2E/DX2 ! ! R9 R(3,13) 1.1042 estimate D2E/DX2 ! ! R10 R(4,5) 1.5143 estimate D2E/DX2 ! ! R11 R(4,12) 1.1042 estimate D2E/DX2 ! ! R12 R(5,6) 1.5311 estimate D2E/DX2 ! ! R13 R(5,10) 1.0933 estimate D2E/DX2 ! ! R14 R(5,11) 1.0989 estimate D2E/DX2 ! ! R15 R(6,7) 1.0923 estimate D2E/DX2 ! ! R16 R(6,8) 1.0955 estimate D2E/DX2 ! ! R17 R(6,9) 1.092 estimate D2E/DX2 ! ! A1 A(2,1,16) 111.2981 estimate D2E/DX2 ! ! A2 A(2,1,17) 111.4128 estimate D2E/DX2 ! ! A3 A(2,1,18) 110.8593 estimate D2E/DX2 ! ! A4 A(16,1,17) 107.8092 estimate D2E/DX2 ! ! A5 A(16,1,18) 107.6441 estimate D2E/DX2 ! ! A6 A(17,1,18) 107.6423 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.2191 estimate D2E/DX2 ! ! A8 A(1,2,14) 109.7002 estimate D2E/DX2 ! ! A9 A(1,2,15) 108.7119 estimate D2E/DX2 ! ! A10 A(3,2,14) 109.975 estimate D2E/DX2 ! ! A11 A(3,2,15) 109.0573 estimate D2E/DX2 ! ! A12 A(14,2,15) 105.9057 estimate D2E/DX2 ! ! A13 A(2,3,4) 125.0335 estimate D2E/DX2 ! ! A14 A(2,3,13) 115.918 estimate D2E/DX2 ! ! A15 A(4,3,13) 119.0371 estimate D2E/DX2 ! ! A16 A(3,4,5) 125.0335 estimate D2E/DX2 ! ! A17 A(3,4,12) 119.0371 estimate D2E/DX2 ! ! A18 A(5,4,12) 115.918 estimate D2E/DX2 ! ! A19 A(4,5,6) 113.2191 estimate D2E/DX2 ! ! A20 A(4,5,10) 109.975 estimate D2E/DX2 ! ! A21 A(4,5,11) 109.0573 estimate D2E/DX2 ! ! A22 A(6,5,10) 109.7002 estimate D2E/DX2 ! ! A23 A(6,5,11) 108.7119 estimate D2E/DX2 ! ! A24 A(10,5,11) 105.9057 estimate D2E/DX2 ! ! A25 A(5,6,7) 111.2981 estimate D2E/DX2 ! ! A26 A(5,6,8) 110.8593 estimate D2E/DX2 ! ! A27 A(5,6,9) 111.4128 estimate D2E/DX2 ! ! A28 A(7,6,8) 107.6441 estimate D2E/DX2 ! ! A29 A(7,6,9) 107.8092 estimate D2E/DX2 ! ! A30 A(8,6,9) 107.6423 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 179.3361 estimate D2E/DX2 ! ! D2 D(16,1,2,14) -57.4044 estimate D2E/DX2 ! ! D3 D(16,1,2,15) 57.9753 estimate D2E/DX2 ! ! D4 D(17,1,2,3) -60.3003 estimate D2E/DX2 ! ! D5 D(17,1,2,14) 62.9592 estimate D2E/DX2 ! ! D6 D(17,1,2,15) 178.339 estimate D2E/DX2 ! ! D7 D(18,1,2,3) 59.5548 estimate D2E/DX2 ! ! D8 D(18,1,2,14) -177.1857 estimate D2E/DX2 ! ! D9 D(18,1,2,15) -61.8059 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 170.1609 estimate D2E/DX2 ! ! D11 D(1,2,3,13) -11.0883 estimate D2E/DX2 ! ! D12 D(14,2,3,4) 47.053 estimate D2E/DX2 ! ! D13 D(14,2,3,13) -134.1962 estimate D2E/DX2 ! ! D14 D(15,2,3,4) -68.673 estimate D2E/DX2 ! ! D15 D(15,2,3,13) 110.0778 estimate D2E/DX2 ! ! D16 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D17 D(2,3,4,12) -1.2851 estimate D2E/DX2 ! ! D18 D(13,3,4,5) 1.2851 estimate D2E/DX2 ! ! D19 D(13,3,4,12) 180.0 estimate D2E/DX2 ! ! D20 D(3,4,5,6) -170.1609 estimate D2E/DX2 ! ! D21 D(3,4,5,10) -47.053 estimate D2E/DX2 ! ! D22 D(3,4,5,11) 68.673 estimate D2E/DX2 ! ! D23 D(12,4,5,6) 11.0883 estimate D2E/DX2 ! ! D24 D(12,4,5,10) 134.1962 estimate D2E/DX2 ! ! D25 D(12,4,5,11) -110.0778 estimate D2E/DX2 ! ! D26 D(4,5,6,7) -179.3361 estimate D2E/DX2 ! ! D27 D(4,5,6,8) -59.5548 estimate D2E/DX2 ! ! D28 D(4,5,6,9) 60.3003 estimate D2E/DX2 ! ! D29 D(10,5,6,7) 57.4044 estimate D2E/DX2 ! ! D30 D(10,5,6,8) 177.1857 estimate D2E/DX2 ! ! D31 D(10,5,6,9) -62.9592 estimate D2E/DX2 ! ! D32 D(11,5,6,7) -57.9753 estimate D2E/DX2 ! ! D33 D(11,5,6,8) 61.8059 estimate D2E/DX2 ! ! D34 D(11,5,6,9) -178.339 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= 91 maximum allowed number of steps= 108. 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 1.531125 3 6 0 1.391688 0.000000 2.128153 4 6 0 1.671599 0.186957 3.421222 5 6 0 3.063287 0.186957 4.018249 6 6 0 3.063287 0.186957 5.549374 7 1 0 4.080884 0.198750 5.946107 8 1 0 2.544545 1.069535 5.939468 9 1 0 2.559596 -0.696117 5.948047 10 1 0 3.627787 -0.673737 3.649703 11 1 0 3.604952 1.075718 3.665712 12 1 0 0.843808 0.377964 4.126625 13 1 0 2.219479 -0.191006 1.422750 14 1 0 -0.564500 0.860695 1.899671 15 1 0 -0.541666 -0.888760 1.883663 16 1 0 -1.017597 -0.011792 -0.396733 17 1 0 0.503691 0.883074 -0.398672 18 1 0 0.518742 -0.882578 -0.390093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531125 0.000000 3 C 2.542799 1.514344 0.000000 4 C 3.812342 2.530151 1.336163 0.000000 5 C 5.056185 3.950249 2.530151 1.514344 0.000000 6 C 6.341470 5.056185 3.812342 2.542799 1.531125 7 H 7.214520 6.015412 4.674190 3.489962 2.179972 8 H 6.549495 5.201163 4.122997 2.807586 2.176951 9 H 6.512708 5.152214 4.054649 2.820142 2.181202 10 H 5.189903 4.254778 2.787325 2.149342 1.093290 11 H 5.252646 4.325426 2.901689 2.141851 1.098899 12 H 4.228936 2.755265 2.106399 1.104226 2.230317 13 H 2.643253 2.230317 1.104226 2.106399 2.755265 14 H 2.160603 1.093290 2.149342 2.787325 4.254778 15 H 2.152088 1.098899 2.141851 2.901689 4.325426 16 H 1.092263 2.179972 3.489962 4.674190 6.015412 17 H 1.092000 2.181202 2.820142 4.054649 5.152214 18 H 1.095541 2.176951 2.807586 4.122997 5.201163 6 7 8 9 10 6 C 0.000000 7 H 1.092263 0.000000 8 H 1.095541 1.765969 0.000000 9 H 1.092000 1.764966 1.765737 0.000000 10 H 2.160603 2.497999 3.074969 2.534545 0.000000 11 H 2.152088 2.489133 2.508878 3.072657 1.749677 12 H 2.643253 3.717700 2.580151 2.723078 3.013979 13 H 4.228936 4.906883 4.700572 4.566085 2.678746 14 H 5.189903 6.196080 5.101934 5.345370 4.795036 15 H 5.252646 6.249327 5.459778 5.116068 4.533152 16 H 7.214520 8.140666 7.348847 7.315793 6.196080 17 H 6.512708 7.315793 6.661221 6.855759 5.345370 18 H 6.549495 7.348847 6.926613 6.661221 5.101934 11 12 13 14 15 11 H 0.000000 12 H 2.884999 0.000000 13 H 2.924894 3.086606 0.000000 14 H 4.533152 2.678746 3.013979 0.000000 15 H 4.922328 2.924894 2.884999 1.749677 0.000000 16 H 6.249327 4.906883 3.717700 2.497999 2.489133 17 H 5.116068 4.566085 2.723078 2.534545 3.072657 18 H 5.459778 4.700572 2.580151 3.074969 2.508878 16 17 18 16 H 0.000000 17 H 1.764966 0.000000 18 H 1.765969 1.765737 0.000000 Stoichiometry C6H12 Framework group CI[X(C6H12)] Deg. of freedom 24 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531643 -0.093479 -2.774687 2 6 0 -1.531643 -0.093479 -1.243562 3 6 0 -0.139956 -0.093479 -0.646534 4 6 0 0.139956 0.093479 0.646534 5 6 0 1.531643 0.093479 1.243562 6 6 0 1.531643 0.093479 2.774687 7 1 0 2.549240 0.105271 3.171420 8 1 0 1.012902 0.976057 3.164780 9 1 0 1.027953 -0.789595 3.173360 10 1 0 2.096144 -0.767216 0.875016 11 1 0 2.073309 0.982239 0.891025 12 1 0 -0.687836 0.284485 1.351937 13 1 0 0.687836 -0.284485 -1.351937 14 1 0 -2.096144 0.767216 -0.875016 15 1 0 -2.073309 -0.982239 -0.891025 16 1 0 -2.549240 -0.105271 -3.171420 17 1 0 -1.027953 0.789595 -3.173360 18 1 0 -1.012902 -0.976057 -3.164780 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2178958 1.1730759 1.1256263 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 123 symmetry adapted cartesian basis functions of AG symmetry. There are 123 symmetry adapted cartesian basis functions of AU symmetry. There are 117 symmetry adapted basis functions of AG symmetry. There are 117 symmetry adapted basis functions of AU symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 224.5217853133 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+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= 234 RedAO= T EigKep= 5.89D-06 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 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. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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) = -235.922015789 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0054 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.16883 -10.16883 -10.16515 -10.16430 -10.15879 Alpha occ. eigenvalues -- -10.15879 -0.80742 -0.77150 -0.71539 -0.63751 Alpha occ. eigenvalues -- -0.59186 -0.54881 -0.45720 -0.45144 -0.44276 Alpha occ. eigenvalues -- -0.43620 -0.38684 -0.38234 -0.36070 -0.35250 Alpha occ. eigenvalues -- -0.35199 -0.34683 -0.32612 -0.24100 Alpha virt. eigenvalues -- -0.00376 0.00971 0.01576 0.02039 0.03728 Alpha virt. eigenvalues -- 0.03961 0.04434 0.05548 0.06139 0.06744 Alpha virt. eigenvalues -- 0.07578 0.08870 0.08979 0.09277 0.09535 Alpha virt. eigenvalues -- 0.10506 0.10873 0.13944 0.14195 0.15292 Alpha virt. eigenvalues -- 0.15626 0.16805 0.17384 0.18321 0.19425 Alpha virt. eigenvalues -- 0.19483 0.20524 0.20880 0.21598 0.22075 Alpha virt. eigenvalues -- 0.22682 0.23215 0.24169 0.24398 0.25700 Alpha virt. eigenvalues -- 0.25855 0.26820 0.28068 0.28532 0.29326 Alpha virt. eigenvalues -- 0.32861 0.36036 0.39500 0.40363 0.42969 Alpha virt. eigenvalues -- 0.44540 0.45222 0.46697 0.47523 0.48572 Alpha virt. eigenvalues -- 0.51617 0.51820 0.53926 0.56391 0.56557 Alpha virt. eigenvalues -- 0.57084 0.57941 0.59015 0.59308 0.59951 Alpha virt. eigenvalues -- 0.62959 0.63112 0.64022 0.64163 0.64843 Alpha virt. eigenvalues -- 0.65965 0.66806 0.68571 0.70146 0.70463 Alpha virt. eigenvalues -- 0.71975 0.72569 0.74541 0.74926 0.76321 Alpha virt. eigenvalues -- 0.80903 0.84994 0.85478 0.86856 0.89351 Alpha virt. eigenvalues -- 0.89525 0.92776 0.94235 0.95366 1.00095 Alpha virt. eigenvalues -- 1.02033 1.02205 1.05441 1.08226 1.11038 Alpha virt. eigenvalues -- 1.11052 1.13295 1.15839 1.19944 1.20779 Alpha virt. eigenvalues -- 1.22035 1.25689 1.28421 1.30183 1.30312 Alpha virt. eigenvalues -- 1.32918 1.35445 1.36013 1.46741 1.46759 Alpha virt. eigenvalues -- 1.47040 1.48851 1.52524 1.53089 1.62284 Alpha virt. eigenvalues -- 1.68030 1.69882 1.73381 1.73708 1.80967 Alpha virt. eigenvalues -- 1.83318 1.83386 1.84786 1.89618 1.90277 Alpha virt. eigenvalues -- 1.99686 2.02434 2.05837 2.08955 2.14253 Alpha virt. eigenvalues -- 2.16841 2.16993 2.17648 2.26930 2.28722 Alpha virt. eigenvalues -- 2.30019 2.30047 2.30731 2.32138 2.35366 Alpha virt. eigenvalues -- 2.35488 2.37438 2.38273 2.39377 2.43976 Alpha virt. eigenvalues -- 2.44131 2.48835 2.53852 2.58447 2.63866 Alpha virt. eigenvalues -- 2.63942 2.68625 2.69545 2.71890 2.75167 Alpha virt. eigenvalues -- 2.76471 2.77399 2.81449 2.84106 2.85668 Alpha virt. eigenvalues -- 2.89161 2.89834 2.99392 3.02845 3.09948 Alpha virt. eigenvalues -- 3.14011 3.16937 3.24341 3.24345 3.24975 Alpha virt. eigenvalues -- 3.26828 3.28672 3.33334 3.33465 3.35416 Alpha virt. eigenvalues -- 3.40488 3.42355 3.43049 3.43426 3.44003 Alpha virt. eigenvalues -- 3.44742 3.46737 3.50089 3.54348 3.54704 Alpha virt. eigenvalues -- 3.56016 3.56641 3.58028 3.62501 3.63401 Alpha virt. eigenvalues -- 3.64175 3.69716 3.76369 3.77311 3.81700 Alpha virt. eigenvalues -- 3.83831 3.95473 4.01648 4.21237 4.21719 Alpha virt. eigenvalues -- 4.23036 4.24278 4.24971 4.25579 4.35287 Alpha virt. eigenvalues -- 4.40368 4.52665 4.57433 4.92422 23.76463 Alpha virt. eigenvalues -- 23.91485 23.94136 24.00590 24.09278 24.23191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195481 0.112401 0.041741 -0.040329 -0.009296 0.003301 2 C 0.112401 5.371579 -0.004719 0.197815 -0.081804 -0.009296 3 C 0.041741 -0.004719 5.141305 0.352010 0.197815 -0.040329 4 C -0.040329 0.197815 0.352010 5.141305 -0.004719 0.041741 5 C -0.009296 -0.081804 0.197815 -0.004719 5.371579 0.112401 6 C 0.003301 -0.009296 -0.040329 0.041741 0.112401 5.195481 7 H -0.000015 0.000307 0.001758 0.021403 -0.039062 0.394205 8 H 0.000186 -0.000790 0.009102 -0.014920 -0.059414 0.435553 9 H -0.000107 -0.000089 -0.003038 -0.011752 -0.046488 0.432716 10 H 0.000867 -0.001556 0.001322 -0.066788 0.428339 -0.030708 11 H -0.000419 -0.000263 -0.031439 -0.053975 0.441580 -0.035136 12 H 0.003018 -0.020417 -0.018920 0.398321 -0.062758 -0.001308 13 H -0.001308 -0.062758 0.398321 -0.018920 -0.020417 0.003018 14 H -0.030708 0.428339 -0.066788 0.001322 -0.001556 0.000867 15 H -0.035136 0.441580 -0.053975 -0.031439 -0.000263 -0.000419 16 H 0.394205 -0.039062 0.021403 0.001758 0.000307 -0.000015 17 H 0.432716 -0.046488 -0.011752 -0.003038 -0.000089 -0.000107 18 H 0.435553 -0.059414 -0.014920 0.009102 -0.000790 0.000186 7 8 9 10 11 12 1 C -0.000015 0.000186 -0.000107 0.000867 -0.000419 0.003018 2 C 0.000307 -0.000790 -0.000089 -0.001556 -0.000263 -0.020417 3 C 0.001758 0.009102 -0.003038 0.001322 -0.031439 -0.018920 4 C 0.021403 -0.014920 -0.011752 -0.066788 -0.053975 0.398321 5 C -0.039062 -0.059414 -0.046488 0.428339 0.441580 -0.062758 6 C 0.394205 0.435553 0.432716 -0.030708 -0.035136 -0.001308 7 H 0.575047 -0.029439 -0.028717 -0.005339 -0.004653 -0.000196 8 H -0.029439 0.576660 -0.036824 0.008015 -0.008787 0.002822 9 H -0.028717 -0.036824 0.573907 -0.007609 0.008366 0.001361 10 H -0.005339 0.008015 -0.007609 0.603313 -0.045859 0.005297 11 H -0.004653 -0.008787 0.008366 -0.045859 0.610864 0.003475 12 H -0.000196 0.002822 0.001361 0.005297 0.003475 0.603887 13 H -0.000019 0.000016 0.000027 0.002821 0.001332 0.008287 14 H 0.000001 -0.000029 0.000013 -0.000112 0.000237 0.002821 15 H -0.000001 0.000014 -0.000034 0.000237 -0.000165 0.001332 16 H 0.000000 0.000000 -0.000000 0.000001 -0.000001 -0.000019 17 H -0.000000 0.000000 -0.000000 0.000013 -0.000034 0.000027 18 H 0.000000 -0.000000 0.000000 -0.000029 0.000014 0.000016 13 14 15 16 17 18 1 C -0.001308 -0.030708 -0.035136 0.394205 0.432716 0.435553 2 C -0.062758 0.428339 0.441580 -0.039062 -0.046488 -0.059414 3 C 0.398321 -0.066788 -0.053975 0.021403 -0.011752 -0.014920 4 C -0.018920 0.001322 -0.031439 0.001758 -0.003038 0.009102 5 C -0.020417 -0.001556 -0.000263 0.000307 -0.000089 -0.000790 6 C 0.003018 0.000867 -0.000419 -0.000015 -0.000107 0.000186 7 H -0.000019 0.000001 -0.000001 0.000000 -0.000000 0.000000 8 H 0.000016 -0.000029 0.000014 0.000000 0.000000 -0.000000 9 H 0.000027 0.000013 -0.000034 -0.000000 -0.000000 0.000000 10 H 0.002821 -0.000112 0.000237 0.000001 0.000013 -0.000029 11 H 0.001332 0.000237 -0.000165 -0.000001 -0.000034 0.000014 12 H 0.008287 0.002821 0.001332 -0.000019 0.000027 0.000016 13 H 0.603887 0.005297 0.003475 -0.000196 0.001361 0.002822 14 H 0.005297 0.603313 -0.045859 -0.005339 -0.007609 0.008015 15 H 0.003475 -0.045859 0.610864 -0.004653 0.008366 -0.008787 16 H -0.000196 -0.005339 -0.004653 0.575047 -0.028717 -0.029439 17 H 0.001361 -0.007609 0.008366 -0.028717 0.573907 -0.036824 18 H 0.002822 0.008015 -0.008787 -0.029439 -0.036824 0.576660 Mulliken charges: 1 1 C -0.502152 2 C -0.225365 3 C 0.081104 4 C 0.081104 5 C -0.225365 6 C -0.502152 7 H 0.114719 8 H 0.117836 9 H 0.118266 10 H 0.107773 11 H 0.114865 12 H 0.072954 13 H 0.072954 14 H 0.107773 15 H 0.114865 16 H 0.114719 17 H 0.118266 18 H 0.117836 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.151331 2 C -0.002727 3 C 0.154058 4 C 0.154058 5 C -0.002727 6 C -0.151331 Electronic spatial extent (au): = 1096.3561 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2267 YY= -41.4005 ZZ= -40.4113 XY= -0.1743 XZ= 0.3102 YZ= 0.4337 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1195 YY= -1.0543 ZZ= -0.0652 XY= -0.1743 XZ= 0.3102 YZ= 0.4337 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -499.1373 YYYY= -79.1155 ZZZZ= -1003.5366 XXXY= -12.8203 XXXZ= -268.9435 YYYX= -12.3220 YYYZ= -20.5597 ZZZX= -284.9625 ZZZY= -21.0441 XXYY= -96.4120 XXZZ= -243.6368 YYZZ= -173.0059 XXYZ= -6.5239 YYXZ= -93.3246 ZZXY= -4.8252 N-N= 2.245217853133D+02 E-N=-9.947845964755D+02 KE= 2.346635339971D+02 Symmetry AG KE= 1.179975425299D+02 Symmetry AU KE= 1.166659914672D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000194473 -0.001301273 0.000078164 2 6 0.000496808 -0.003054092 -0.000256583 3 6 0.004216509 -0.001096355 0.002495869 4 6 -0.004216509 0.001096355 -0.002495869 5 6 -0.000496808 0.003054092 0.000256583 6 6 -0.000194473 0.001301273 -0.000078164 7 1 -0.000040323 -0.000060469 -0.000111454 8 1 0.000582597 -0.001162314 -0.000306107 9 1 -0.000407731 -0.000713137 0.000106050 10 1 0.000056669 -0.000571564 -0.000513321 11 1 -0.000629056 -0.001367266 0.000760136 12 1 0.006209226 -0.001174283 -0.006519400 13 1 -0.006209226 0.001174283 0.006519400 14 1 -0.000056669 0.000571564 0.000513321 15 1 0.000629056 0.001367266 -0.000760136 16 1 0.000040323 0.000060469 0.000111454 17 1 0.000407731 0.000713137 -0.000106050 18 1 -0.000582597 0.001162314 0.000306107 ------------------------------------------------------------------- Cartesian Forces: Max 0.006519400 RMS 0.002151209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009022662 RMS 0.001800395 Search for a local minimum. Step number 1 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00354 0.00354 0.00576 0.00576 0.01552 Eigenvalues --- 0.01552 0.02933 0.03977 0.03977 0.05392 Eigenvalues --- 0.05392 0.05447 0.05447 0.05514 0.05514 Eigenvalues --- 0.09459 0.09459 0.12920 0.12920 0.15998 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21926 0.21926 0.22001 Eigenvalues --- 0.22001 0.29320 0.29320 0.30918 0.30918 Eigenvalues --- 0.33219 0.33219 0.33804 0.33804 0.34180 Eigenvalues --- 0.34180 0.34435 0.34435 0.34552 0.34552 Eigenvalues --- 0.34583 0.34583 0.58074 RFO step: Lambda=-1.15086584D-03 EMin= 3.54223460D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03283720 RMS(Int)= 0.00059179 Iteration 2 RMS(Cart)= 0.00098041 RMS(Int)= 0.00001535 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00001534 ClnCor: largest displacement from symmetrization is 2.68D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89341 -0.00039 0.00000 -0.00132 -0.00132 2.89208 R2 2.06408 -0.00008 0.00000 -0.00023 -0.00023 2.06385 R3 2.06358 0.00080 0.00000 0.00232 0.00232 2.06590 R4 2.07027 -0.00132 0.00000 -0.00385 -0.00385 2.06642 R5 2.86169 -0.00099 0.00000 -0.00320 -0.00320 2.85850 R6 2.06602 0.00065 0.00000 0.00189 0.00189 2.06791 R7 2.07662 -0.00166 0.00000 -0.00489 -0.00489 2.07173 R8 2.52498 -0.00838 0.00000 -0.01440 -0.01440 2.51058 R9 2.08668 -0.00902 0.00000 -0.02707 -0.02707 2.05962 R10 2.86169 -0.00099 0.00000 -0.00320 -0.00320 2.85850 R11 2.08668 -0.00902 0.00000 -0.02707 -0.02707 2.05962 R12 2.89341 -0.00039 0.00000 -0.00132 -0.00132 2.89208 R13 2.06602 0.00065 0.00000 0.00189 0.00189 2.06791 R14 2.07662 -0.00166 0.00000 -0.00489 -0.00489 2.07173 R15 2.06408 -0.00008 0.00000 -0.00023 -0.00023 2.06385 R16 2.07027 -0.00132 0.00000 -0.00385 -0.00385 2.06642 R17 2.06358 0.00080 0.00000 0.00232 0.00232 2.06590 A1 1.94252 -0.00011 0.00000 -0.00065 -0.00066 1.94186 A2 1.94452 -0.00034 0.00000 -0.00266 -0.00266 1.94186 A3 1.93486 0.00035 0.00000 0.00264 0.00264 1.93750 A4 1.88163 0.00015 0.00000 0.00003 0.00003 1.88165 A5 1.87874 -0.00002 0.00000 0.00090 0.00089 1.87964 A6 1.87871 -0.00001 0.00000 -0.00019 -0.00018 1.87853 A7 1.97605 0.00001 0.00000 -0.00008 -0.00011 1.97593 A8 1.91463 -0.00013 0.00000 -0.00472 -0.00474 1.90989 A9 1.89738 0.00020 0.00000 0.00546 0.00544 1.90282 A10 1.91943 -0.00036 0.00000 -0.00719 -0.00721 1.91222 A11 1.90341 0.00028 0.00000 0.00644 0.00642 1.90983 A12 1.84840 0.00001 0.00000 0.00037 0.00040 1.84880 A13 2.18225 0.00153 0.00000 0.00696 0.00694 2.18919 A14 2.02315 0.00017 0.00000 0.00242 0.00240 2.02555 A15 2.07759 -0.00170 0.00000 -0.00915 -0.00917 2.06842 A16 2.18225 0.00153 0.00000 0.00696 0.00694 2.18919 A17 2.07759 -0.00170 0.00000 -0.00915 -0.00917 2.06842 A18 2.02315 0.00017 0.00000 0.00242 0.00240 2.02555 A19 1.97605 0.00001 0.00000 -0.00008 -0.00011 1.97593 A20 1.91943 -0.00036 0.00000 -0.00719 -0.00721 1.91222 A21 1.90341 0.00028 0.00000 0.00644 0.00642 1.90983 A22 1.91463 -0.00013 0.00000 -0.00472 -0.00474 1.90989 A23 1.89738 0.00020 0.00000 0.00546 0.00544 1.90282 A24 1.84840 0.00001 0.00000 0.00037 0.00040 1.84880 A25 1.94252 -0.00011 0.00000 -0.00065 -0.00066 1.94186 A26 1.93486 0.00035 0.00000 0.00264 0.00264 1.93750 A27 1.94452 -0.00034 0.00000 -0.00266 -0.00266 1.94186 A28 1.87874 -0.00002 0.00000 0.00090 0.00089 1.87964 A29 1.88163 0.00015 0.00000 0.00003 0.00003 1.88165 A30 1.87871 -0.00001 0.00000 -0.00019 -0.00018 1.87853 D1 3.13000 0.00043 0.00000 0.00867 0.00867 3.13868 D2 -1.00190 -0.00012 0.00000 -0.00425 -0.00425 -1.00614 D3 1.01186 -0.00007 0.00000 -0.00334 -0.00334 1.00852 D4 -1.05244 0.00031 0.00000 0.00645 0.00645 -1.04598 D5 1.09885 -0.00024 0.00000 -0.00647 -0.00647 1.09238 D6 3.11260 -0.00019 0.00000 -0.00556 -0.00556 3.10704 D7 1.03943 0.00030 0.00000 0.00622 0.00622 1.04564 D8 -3.09247 -0.00026 0.00000 -0.00671 -0.00670 -3.09918 D9 -1.07872 -0.00021 0.00000 -0.00579 -0.00580 -1.08452 D10 2.96987 -0.00086 0.00000 -0.08144 -0.08146 2.88841 D11 -0.19353 -0.00066 0.00000 -0.06882 -0.06880 -0.26233 D12 0.82123 -0.00043 0.00000 -0.06986 -0.06989 0.75134 D13 -2.34217 -0.00023 0.00000 -0.05724 -0.05723 -2.39940 D14 -1.19857 -0.00041 0.00000 -0.06996 -0.06997 -1.26854 D15 1.92122 -0.00020 0.00000 -0.05734 -0.05731 1.86391 D16 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D17 -0.02243 0.00023 0.00000 0.01313 0.01308 -0.00935 D18 0.02243 -0.00023 0.00000 -0.01313 -0.01308 0.00935 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -2.96987 0.00086 0.00000 0.08144 0.08146 -2.88841 D21 -0.82123 0.00043 0.00000 0.06986 0.06989 -0.75134 D22 1.19857 0.00041 0.00000 0.06996 0.06997 1.26854 D23 0.19353 0.00066 0.00000 0.06882 0.06880 0.26233 D24 2.34217 0.00023 0.00000 0.05724 0.05723 2.39940 D25 -1.92122 0.00020 0.00000 0.05734 0.05731 -1.86391 D26 -3.13000 -0.00043 0.00000 -0.00867 -0.00867 -3.13868 D27 -1.03943 -0.00030 0.00000 -0.00622 -0.00622 -1.04564 D28 1.05244 -0.00031 0.00000 -0.00645 -0.00645 1.04598 D29 1.00190 0.00012 0.00000 0.00425 0.00425 1.00614 D30 3.09247 0.00026 0.00000 0.00671 0.00670 3.09918 D31 -1.09885 0.00024 0.00000 0.00647 0.00647 -1.09238 D32 -1.01186 0.00007 0.00000 0.00334 0.00334 -1.00852 D33 1.07872 0.00021 0.00000 0.00579 0.00580 1.08452 D34 -3.11260 0.00019 0.00000 0.00556 0.00556 -3.10704 Item Value Threshold Converged? Maximum Force 0.009023 0.000450 NO RMS Force 0.001800 0.000300 NO Maximum Displacement 0.143401 0.001800 NO RMS Displacement 0.032937 0.001200 NO Predicted change in Energy=-6.093227D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004723 0.004935 0.006872 2 6 0 -0.000811 -0.025202 1.536989 3 6 0 1.387207 -0.030303 2.138233 4 6 0 1.676080 0.217261 3.411141 5 6 0 3.064098 0.212159 4.012385 6 6 0 3.058564 0.182022 5.542503 7 1 0 4.074908 0.182050 5.942280 8 1 0 2.541101 1.054922 5.949962 9 1 0 2.550933 -0.709749 5.919592 10 1 0 3.624394 -0.648019 3.633401 11 1 0 3.611101 1.100115 3.674427 12 1 0 0.859710 0.453848 4.093383 13 1 0 2.203577 -0.266891 1.455991 14 1 0 -0.561107 0.834976 1.915974 15 1 0 -0.547814 -0.913158 1.874948 16 1 0 -1.011621 0.004907 -0.392905 17 1 0 0.512354 0.896707 -0.370218 18 1 0 0.522186 -0.867965 -0.400588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530424 0.000000 3 C 2.540710 1.512651 0.000000 4 C 3.798364 2.526499 1.328544 0.000000 5 C 5.044487 3.946845 2.526499 1.512651 0.000000 6 C 6.324596 5.044487 3.798364 2.540710 1.530424 7 H 7.199086 6.005083 4.662574 3.487446 2.178793 8 H 6.546450 5.205988 4.127767 2.809902 2.176690 9 H 6.477208 5.117344 4.014297 2.813724 2.179608 10 H 5.165276 4.233787 2.760816 2.143370 1.094289 11 H 5.258930 4.345214 2.929751 2.143142 1.096310 12 H 4.199060 2.739550 2.082130 1.089903 2.219076 13 H 2.647413 2.219076 1.089903 2.082130 2.739550 14 H 2.157267 1.094289 2.143370 2.760816 4.233787 15 H 2.153579 1.096310 2.143142 2.929751 4.345214 16 H 1.092143 2.178793 3.487446 4.662574 6.005083 17 H 1.093225 2.179608 2.813724 4.014297 5.117344 18 H 1.093502 2.176690 2.809902 4.127767 5.205988 6 7 8 9 10 6 C 0.000000 7 H 1.092143 0.000000 8 H 1.093502 1.764803 0.000000 9 H 1.093225 1.765877 1.764960 0.000000 10 H 2.157267 2.494574 3.072457 2.526421 0.000000 11 H 2.153579 2.490204 2.514957 3.072513 1.748666 12 H 2.647413 3.718842 2.575898 2.747587 3.011507 13 H 4.199060 4.881620 4.696476 4.498946 2.627754 14 H 5.165276 6.174956 5.093637 5.300937 4.761014 15 H 5.258930 6.253977 5.479095 5.099290 4.535392 16 H 7.199086 8.126421 7.345497 7.283553 6.174956 17 H 6.477208 7.283553 6.639693 6.804280 5.300937 18 H 6.546450 7.345497 6.935632 6.639693 5.093637 11 12 13 14 15 11 H 0.000000 12 H 2.857156 0.000000 13 H 2.961636 3.046519 0.000000 14 H 4.535392 2.627754 3.011507 0.000000 15 H 4.958626 2.961636 2.857156 1.748666 0.000000 16 H 6.253977 4.881620 3.718842 2.494574 2.490204 17 H 5.099290 4.498946 2.747587 2.526421 3.072513 18 H 5.479095 4.696476 2.575898 3.072457 2.514957 16 17 18 16 H 0.000000 17 H 1.765877 0.000000 18 H 1.764803 1.764960 0.000000 Stoichiometry C6H12 Framework group CI[X(C6H12)] Deg. of freedom 24 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.526921 -0.088543 -2.767815 2 6 0 -1.532454 -0.118681 -1.237698 3 6 0 -0.144437 -0.123782 -0.636454 4 6 0 0.144437 0.123782 0.636454 5 6 0 1.532454 0.118681 1.237698 6 6 0 1.526921 0.088543 2.767815 7 1 0 2.543264 0.088571 3.167592 8 1 0 1.009457 0.961444 3.175275 9 1 0 1.019290 -0.803228 3.144905 10 1 0 2.092751 -0.741498 0.858714 11 1 0 2.079458 1.006637 0.899739 12 1 0 -0.671933 0.360370 1.318696 13 1 0 0.671933 -0.360370 -1.318696 14 1 0 -2.092751 0.741498 -0.858714 15 1 0 -2.079458 -1.006637 -0.899739 16 1 0 -2.543264 -0.088571 -3.167592 17 1 0 -1.019290 0.803228 -3.144905 18 1 0 -1.009457 -0.961444 -3.175275 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1531242 1.1783797 1.1315414 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 123 symmetry adapted cartesian basis functions of AG symmetry. There are 123 symmetry adapted cartesian basis functions of AU symmetry. There are 117 symmetry adapted basis functions of AG symmetry. There are 117 symmetry adapted basis functions of AU symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 224.9769426332 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+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= 234 RedAO= T EigKep= 7.08D-06 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386033/Gau-52424.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 -0.000035 -0.000272 -0.001847 Ang= -0.21 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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) = -235.922820106 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095064 0.000119451 -0.000081538 2 6 0.000388662 0.000253595 0.000195422 3 6 -0.000547582 -0.000798258 -0.000606548 4 6 0.000547582 0.000798258 0.000606548 5 6 -0.000388662 -0.000253595 -0.000195422 6 6 -0.000095064 -0.000119451 0.000081538 7 1 0.000015237 -0.000013657 -0.000011189 8 1 0.000008363 -0.000092254 0.000086453 9 1 -0.000015380 -0.000048687 -0.000063538 10 1 0.000251873 0.000228832 -0.000553053 11 1 -0.000202714 0.000248239 0.000515098 12 1 0.000086448 0.001021973 0.000061793 13 1 -0.000086448 -0.001021973 -0.000061793 14 1 -0.000251873 -0.000228832 0.000553053 15 1 0.000202714 -0.000248239 -0.000515098 16 1 -0.000015237 0.000013657 0.000011189 17 1 0.000015380 0.000048687 0.000063538 18 1 -0.000008363 0.000092254 -0.000086453 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021973 RMS 0.000357830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000881048 RMS 0.000267546 Search for a local minimum. Step number 2 out of a maximum of 91 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= -8.04D-04 DEPred=-6.09D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 5.0454D-01 7.2760D-01 Trust test= 1.32D+00 RLast= 2.43D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.00354 0.00354 0.00576 0.01544 Eigenvalues --- 0.01562 0.02933 0.03983 0.04076 0.05387 Eigenvalues --- 0.05387 0.05461 0.05465 0.05500 0.05501 Eigenvalues --- 0.09459 0.09459 0.12914 0.12917 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16234 0.21914 0.21926 0.22000 Eigenvalues --- 0.22179 0.29320 0.29328 0.30820 0.30918 Eigenvalues --- 0.33219 0.33784 0.33804 0.34162 0.34180 Eigenvalues --- 0.34424 0.34435 0.34552 0.34552 0.34574 Eigenvalues --- 0.34583 0.40824 0.66535 RFO step: Lambda=-8.97314617D-04 EMin= 2.52902623D-03 Quartic linear search produced a step of 0.59406. Iteration 1 RMS(Cart)= 0.07558517 RMS(Int)= 0.00332864 Iteration 2 RMS(Cart)= 0.00506675 RMS(Int)= 0.00001754 Iteration 3 RMS(Cart)= 0.00001364 RMS(Int)= 0.00001450 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001450 ClnCor: largest displacement from symmetrization is 3.08D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89208 0.00010 -0.00079 0.00027 -0.00051 2.89157 R2 2.06385 0.00001 -0.00013 0.00001 -0.00013 2.06372 R3 2.06590 0.00002 0.00138 0.00049 0.00186 2.06776 R4 2.06642 -0.00005 -0.00229 -0.00083 -0.00312 2.06330 R5 2.85850 -0.00045 -0.00190 -0.00263 -0.00453 2.85396 R6 2.06791 0.00014 0.00112 0.00091 0.00203 2.06993 R7 2.07173 -0.00006 -0.00291 -0.00106 -0.00397 2.06776 R8 2.51058 0.00088 -0.00855 -0.00018 -0.00873 2.50186 R9 2.05962 0.00020 -0.01608 -0.00360 -0.01968 2.03994 R10 2.85850 -0.00045 -0.00190 -0.00263 -0.00453 2.85396 R11 2.05962 0.00020 -0.01608 -0.00360 -0.01968 2.03994 R12 2.89208 0.00010 -0.00079 0.00027 -0.00051 2.89157 R13 2.06791 0.00014 0.00112 0.00091 0.00203 2.06993 R14 2.07173 -0.00006 -0.00291 -0.00106 -0.00397 2.06776 R15 2.06385 0.00001 -0.00013 0.00001 -0.00013 2.06372 R16 2.06642 -0.00005 -0.00229 -0.00083 -0.00312 2.06330 R17 2.06590 0.00002 0.00138 0.00049 0.00186 2.06776 A1 1.94186 -0.00003 -0.00039 -0.00036 -0.00076 1.94110 A2 1.94186 -0.00015 -0.00158 -0.00209 -0.00368 1.93818 A3 1.93750 0.00020 0.00157 0.00252 0.00409 1.94158 A4 1.88165 0.00005 0.00002 -0.00017 -0.00016 1.88149 A5 1.87964 -0.00004 0.00053 0.00039 0.00092 1.88056 A6 1.87853 -0.00003 -0.00011 -0.00028 -0.00039 1.87814 A7 1.97593 -0.00014 -0.00007 -0.00100 -0.00111 1.97483 A8 1.90989 0.00009 -0.00282 0.00027 -0.00258 1.90731 A9 1.90282 0.00000 0.00323 0.00048 0.00369 1.90652 A10 1.91222 0.00001 -0.00428 -0.00104 -0.00535 1.90687 A11 1.90983 0.00007 0.00382 0.00131 0.00512 1.91495 A12 1.84880 -0.00003 0.00024 0.00007 0.00033 1.84913 A13 2.18919 0.00002 0.00412 0.00127 0.00538 2.19456 A14 2.02555 -0.00023 0.00142 -0.00165 -0.00025 2.02530 A15 2.06842 0.00020 -0.00545 0.00037 -0.00510 2.06332 A16 2.18919 0.00002 0.00412 0.00127 0.00538 2.19456 A17 2.06842 0.00020 -0.00545 0.00037 -0.00510 2.06332 A18 2.02555 -0.00023 0.00142 -0.00165 -0.00025 2.02530 A19 1.97593 -0.00014 -0.00007 -0.00100 -0.00111 1.97483 A20 1.91222 0.00001 -0.00428 -0.00104 -0.00535 1.90687 A21 1.90983 0.00007 0.00382 0.00131 0.00512 1.91495 A22 1.90989 0.00009 -0.00282 0.00027 -0.00258 1.90731 A23 1.90282 0.00000 0.00323 0.00048 0.00369 1.90652 A24 1.84880 -0.00003 0.00024 0.00007 0.00033 1.84913 A25 1.94186 -0.00003 -0.00039 -0.00036 -0.00076 1.94110 A26 1.93750 0.00020 0.00157 0.00252 0.00409 1.94158 A27 1.94186 -0.00015 -0.00158 -0.00209 -0.00368 1.93818 A28 1.87964 -0.00004 0.00053 0.00039 0.00092 1.88056 A29 1.88165 0.00005 0.00002 -0.00017 -0.00016 1.88149 A30 1.87853 -0.00003 -0.00011 -0.00028 -0.00039 1.87814 D1 3.13868 0.00004 0.00515 -0.00004 0.00511 -3.13940 D2 -1.00614 0.00002 -0.00252 -0.00189 -0.00441 -1.01055 D3 1.00852 0.00004 -0.00199 -0.00139 -0.00339 1.00513 D4 -1.04598 -0.00002 0.00383 -0.00192 0.00191 -1.04407 D5 1.09238 -0.00004 -0.00384 -0.00377 -0.00760 1.08478 D6 3.10704 -0.00002 -0.00330 -0.00327 -0.00658 3.10046 D7 1.04564 -0.00002 0.00369 -0.00199 0.00170 1.04735 D8 -3.09918 -0.00004 -0.00398 -0.00383 -0.00781 -3.10699 D9 -1.08452 -0.00002 -0.00345 -0.00334 -0.00679 -1.09131 D10 2.88841 -0.00054 -0.04839 -0.12703 -0.17543 2.71298 D11 -0.26233 -0.00057 -0.04087 -0.12869 -0.16955 -0.43188 D12 0.75134 -0.00057 -0.04152 -0.12591 -0.16746 0.58388 D13 -2.39940 -0.00060 -0.03400 -0.12758 -0.16158 -2.56098 D14 -1.26854 -0.00058 -0.04156 -0.12614 -0.16771 -1.43625 D15 1.86391 -0.00062 -0.03404 -0.12781 -0.16183 1.70208 D16 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D17 -0.00935 -0.00003 0.00777 -0.00172 0.00602 -0.00333 D18 0.00935 0.00003 -0.00777 0.00172 -0.00602 0.00333 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 -2.88841 0.00054 0.04839 0.12703 0.17543 -2.71298 D21 -0.75134 0.00057 0.04152 0.12591 0.16746 -0.58388 D22 1.26854 0.00058 0.04156 0.12614 0.16771 1.43625 D23 0.26233 0.00057 0.04087 0.12869 0.16955 0.43188 D24 2.39940 0.00060 0.03400 0.12758 0.16158 2.56098 D25 -1.86391 0.00062 0.03404 0.12781 0.16183 -1.70208 D26 -3.13868 -0.00004 -0.00515 0.00004 -0.00511 3.13940 D27 -1.04564 0.00002 -0.00369 0.00199 -0.00170 -1.04735 D28 1.04598 0.00002 -0.00383 0.00192 -0.00191 1.04407 D29 1.00614 -0.00002 0.00252 0.00189 0.00441 1.01055 D30 3.09918 0.00004 0.00398 0.00383 0.00781 3.10699 D31 -1.09238 0.00004 0.00384 0.00377 0.00760 -1.08478 D32 -1.00852 -0.00004 0.00199 0.00139 0.00339 -1.00513 D33 1.08452 0.00002 0.00345 0.00334 0.00679 1.09131 D34 -3.10704 0.00002 0.00330 0.00327 0.00658 -3.10046 Item Value Threshold Converged? Maximum Force 0.000881 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.357183 0.001800 NO RMS Displacement 0.075717 0.001200 NO Predicted change in Energy=-7.296620D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014657 0.019849 0.021699 2 6 0 -0.003723 -0.071679 1.549002 3 6 0 1.377634 -0.094897 2.159066 4 6 0 1.685653 0.281854 3.390309 5 6 0 3.067010 0.258637 4.000373 6 6 0 3.048630 0.167108 5.527676 7 1 0 4.061831 0.150255 5.934821 8 1 0 2.526790 1.018714 5.968802 9 1 0 2.539076 -0.742109 5.860806 10 1 0 3.627202 -0.590339 3.593871 11 1 0 3.618563 1.154506 3.699536 12 1 0 0.892319 0.642862 4.027173 13 1 0 2.170968 -0.455904 1.522202 14 1 0 -0.563915 0.777296 1.955504 15 1 0 -0.555277 -0.967549 1.849838 16 1 0 -0.998544 0.036702 -0.385446 17 1 0 0.524210 0.929067 -0.311432 18 1 0 0.536497 -0.831757 -0.419427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530153 0.000000 3 C 2.537560 1.510252 0.000000 4 C 3.769404 2.523765 1.323925 0.000000 5 C 5.020331 3.943061 2.523765 1.510252 0.000000 6 C 6.288279 5.020331 3.769404 2.537560 1.530153 7 H 7.166703 5.984429 4.639110 3.483974 2.177958 8 H 6.532731 5.208367 4.132164 2.810534 2.178134 9 H 6.406906 5.050442 3.933283 2.807167 2.177480 10 H 5.116954 4.199299 2.713795 2.138169 1.095362 11 H 5.272767 4.387401 2.992628 2.143195 1.094211 12 H 4.147560 2.730346 2.066311 1.079491 2.208535 13 H 2.669743 2.208535 1.079491 2.066311 2.730346 14 H 2.155939 1.095362 2.138169 2.713795 4.199299 15 H 2.154501 1.094211 2.143195 2.992628 4.387401 16 H 1.092075 2.177958 3.483974 4.639110 5.984429 17 H 1.094211 2.177480 2.807167 3.933283 5.050442 18 H 1.091853 2.178134 2.810534 4.132164 5.208367 6 7 8 9 10 6 C 0.000000 7 H 1.092075 0.000000 8 H 1.091853 1.764009 0.000000 9 H 1.094211 1.766514 1.764175 0.000000 10 H 2.155939 2.493477 3.072500 2.519136 0.000000 11 H 2.154501 2.490281 2.521899 3.071405 1.748063 12 H 2.669743 3.731968 2.565674 2.827042 3.031190 13 H 4.147560 4.838801 4.698230 4.363588 2.535843 14 H 5.116954 6.133976 5.071223 5.214263 4.703204 15 H 5.272767 6.265321 5.514548 5.070868 4.547204 16 H 7.166703 8.097287 7.332721 7.220593 6.133976 17 H 6.406906 7.220593 6.592397 6.704404 5.214263 18 H 6.532731 7.332721 6.942261 6.592397 5.071223 11 12 13 14 15 11 H 0.000000 12 H 2.793122 0.000000 13 H 3.070788 3.019455 0.000000 14 H 4.547204 2.535843 3.031190 0.000000 15 H 5.034426 3.070788 2.793122 1.748063 0.000000 16 H 6.265321 4.838801 3.731968 2.493477 2.490281 17 H 5.070868 4.363588 2.827042 2.519136 3.071405 18 H 5.514548 4.698230 2.565674 3.072500 2.521899 16 17 18 16 H 0.000000 17 H 1.766514 0.000000 18 H 1.764009 1.764175 0.000000 Stoichiometry C6H12 Framework group CI[X(C6H12)] Deg. of freedom 24 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516986 -0.073630 -2.752989 2 6 0 -1.535366 -0.165158 -1.225686 3 6 0 -0.154010 -0.188375 -0.615622 4 6 0 0.154010 0.188375 0.615622 5 6 0 1.535366 0.165158 1.225686 6 6 0 1.516986 0.073630 2.752989 7 1 0 2.530187 0.056777 3.160133 8 1 0 0.995146 0.925236 3.194115 9 1 0 1.007433 -0.835588 3.086119 10 1 0 2.095558 -0.683817 0.819183 11 1 0 2.086920 1.061028 0.924849 12 1 0 -0.639324 0.549383 1.252485 13 1 0 0.639324 -0.549383 -1.252485 14 1 0 -2.095558 0.683817 -0.819183 15 1 0 -2.086920 -1.061028 -0.924849 16 1 0 -2.530187 -0.056777 -3.160133 17 1 0 -1.007433 0.835588 -3.086119 18 1 0 -0.995146 -0.925236 -3.194115 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7903031 1.1884637 1.1437794 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 123 symmetry adapted cartesian basis functions of AG symmetry. There are 123 symmetry adapted cartesian basis functions of AU symmetry. There are 117 symmetry adapted basis functions of AG symmetry. There are 117 symmetry adapted basis functions of AU symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 225.4599008626 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+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= 234 RedAO= T EigKep= 1.09D-05 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386033/Gau-52424.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 -0.000210 -0.000596 -0.003194 Ang= -0.37 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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) = -235.924000314 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011095 0.001697887 -0.000289178 2 6 0.000562999 0.003306183 0.000881814 3 6 -0.004886978 -0.000763956 -0.002002789 4 6 0.004886978 0.000763956 0.002002789 5 6 -0.000562999 -0.003306183 -0.000881814 6 6 -0.000011095 -0.001697887 0.000289178 7 1 0.000088218 0.000089116 0.000074678 8 1 -0.000438604 0.000809096 0.000316207 9 1 0.000295948 0.000539364 -0.000085229 10 1 0.000230667 0.001067805 -0.000558134 11 1 0.000097605 0.001859008 0.000395319 12 1 -0.004597299 0.004006039 0.004485904 13 1 0.004597299 -0.004006039 -0.004485904 14 1 -0.000230667 -0.001067805 0.000558134 15 1 -0.000097605 -0.001859008 -0.000395319 16 1 -0.000088218 -0.000089116 -0.000074678 17 1 -0.000295948 -0.000539364 0.000085229 18 1 0.000438604 -0.000809096 -0.000316207 ------------------------------------------------------------------- Cartesian Forces: Max 0.004886978 RMS 0.001993107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007364911 RMS 0.001486239 Search for a local minimum. Step number 3 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.18D-03 DEPred=-7.30D-04 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 5.81D-01 DXNew= 8.4853D-01 1.7438D+00 Trust test= 1.62D+00 RLast= 5.81D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00354 0.00354 0.00576 0.01541 Eigenvalues --- 0.01563 0.02933 0.03990 0.04283 0.05387 Eigenvalues --- 0.05389 0.05472 0.05491 0.05496 0.05521 Eigenvalues --- 0.09450 0.09453 0.12909 0.12910 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16043 0.16290 0.21926 0.21941 0.22000 Eigenvalues --- 0.22318 0.29320 0.29332 0.30781 0.30918 Eigenvalues --- 0.33219 0.33798 0.33804 0.34161 0.34180 Eigenvalues --- 0.34435 0.34443 0.34552 0.34552 0.34574 Eigenvalues --- 0.34583 0.52334 8.34592 RFO step: Lambda=-2.00667578D-03 EMin= 3.35727723D-06 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09087547 RMS(Int)= 0.03339110 Iteration 2 RMS(Cart)= 0.03986968 RMS(Int)= 0.00090557 Iteration 3 RMS(Cart)= 0.00132664 RMS(Int)= 0.00001451 Iteration 4 RMS(Cart)= 0.00000110 RMS(Int)= 0.00001449 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001449 ClnCor: largest displacement from symmetrization is 4.66D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89157 0.00061 0.00000 -0.00043 -0.00043 2.89114 R2 2.06372 0.00011 0.00000 -0.00017 -0.00017 2.06355 R3 2.06776 -0.00061 0.00000 0.00312 0.00312 2.07088 R4 2.06330 0.00097 0.00000 -0.00525 -0.00525 2.05805 R5 2.85396 -0.00045 0.00000 -0.00913 -0.00913 2.84483 R6 2.06993 -0.00050 0.00000 0.00369 0.00369 2.07362 R7 2.06776 0.00146 0.00000 -0.00660 -0.00660 2.06116 R8 2.50186 0.00679 0.00000 -0.01297 -0.01297 2.48888 R9 2.03994 0.00736 0.00000 -0.03164 -0.03164 2.00830 R10 2.85396 -0.00045 0.00000 -0.00913 -0.00913 2.84483 R11 2.03994 0.00736 0.00000 -0.03164 -0.03164 2.00830 R12 2.89157 0.00061 0.00000 -0.00043 -0.00043 2.89114 R13 2.06993 -0.00050 0.00000 0.00369 0.00369 2.07362 R14 2.06776 0.00146 0.00000 -0.00660 -0.00660 2.06116 R15 2.06372 0.00011 0.00000 -0.00017 -0.00017 2.06355 R16 2.06330 0.00097 0.00000 -0.00525 -0.00525 2.05805 R17 2.06776 -0.00061 0.00000 0.00312 0.00312 2.07088 A1 1.94110 0.00004 0.00000 -0.00143 -0.00145 1.93966 A2 1.93818 0.00019 0.00000 -0.00700 -0.00701 1.93118 A3 1.94158 -0.00018 0.00000 0.00794 0.00795 1.94953 A4 1.88149 -0.00005 0.00000 -0.00026 -0.00028 1.88121 A5 1.88056 -0.00000 0.00000 0.00156 0.00155 1.88211 A6 1.87814 -0.00000 0.00000 -0.00079 -0.00078 1.87737 A7 1.97483 -0.00008 0.00000 -0.00244 -0.00248 1.97235 A8 1.90731 0.00025 0.00000 -0.00327 -0.00331 1.90400 A9 1.90652 -0.00016 0.00000 0.00558 0.00556 1.91208 A10 1.90687 0.00020 0.00000 -0.00853 -0.00856 1.89831 A11 1.91495 -0.00023 0.00000 0.00823 0.00822 1.92317 A12 1.84913 0.00002 0.00000 0.00059 0.00062 1.84974 A13 2.19456 -0.00105 0.00000 0.00894 0.00893 2.20349 A14 2.02530 -0.00036 0.00000 -0.00178 -0.00178 2.02352 A15 2.06332 0.00141 0.00000 -0.00714 -0.00715 2.05617 A16 2.19456 -0.00105 0.00000 0.00894 0.00893 2.20349 A17 2.06332 0.00141 0.00000 -0.00714 -0.00715 2.05617 A18 2.02530 -0.00036 0.00000 -0.00178 -0.00178 2.02352 A19 1.97483 -0.00008 0.00000 -0.00244 -0.00248 1.97235 A20 1.90687 0.00020 0.00000 -0.00853 -0.00856 1.89831 A21 1.91495 -0.00023 0.00000 0.00823 0.00822 1.92317 A22 1.90731 0.00025 0.00000 -0.00327 -0.00331 1.90400 A23 1.90652 -0.00016 0.00000 0.00558 0.00556 1.91208 A24 1.84913 0.00002 0.00000 0.00059 0.00062 1.84974 A25 1.94110 0.00004 0.00000 -0.00143 -0.00145 1.93966 A26 1.94158 -0.00018 0.00000 0.00794 0.00795 1.94953 A27 1.93818 0.00019 0.00000 -0.00700 -0.00701 1.93118 A28 1.88056 -0.00000 0.00000 0.00156 0.00155 1.88211 A29 1.88149 -0.00005 0.00000 -0.00026 -0.00028 1.88121 A30 1.87814 -0.00000 0.00000 -0.00079 -0.00078 1.87737 D1 -3.13940 -0.00036 0.00000 0.00874 0.00873 -3.13067 D2 -1.01055 0.00003 0.00000 -0.00622 -0.00622 -1.01677 D3 1.00513 0.00011 0.00000 -0.00423 -0.00424 1.00089 D4 -1.04407 -0.00027 0.00000 0.00275 0.00276 -1.04131 D5 1.08478 0.00012 0.00000 -0.01220 -0.01219 1.07259 D6 3.10046 0.00020 0.00000 -0.01022 -0.01021 3.09025 D7 1.04735 -0.00026 0.00000 0.00236 0.00235 1.04970 D8 -3.10699 0.00013 0.00000 -0.01259 -0.01260 -3.11958 D9 -1.09131 0.00021 0.00000 -0.01061 -0.01062 -1.10193 D10 2.71298 -0.00042 0.00000 -0.29711 -0.29710 2.41588 D11 -0.43188 -0.00059 0.00000 -0.29019 -0.29018 -0.72205 D12 0.58388 -0.00083 0.00000 -0.28510 -0.28513 0.29875 D13 -2.56098 -0.00100 0.00000 -0.27818 -0.27820 -2.83918 D14 -1.43625 -0.00085 0.00000 -0.28559 -0.28558 -1.72183 D15 1.70208 -0.00102 0.00000 -0.27867 -0.27865 1.42342 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.00333 -0.00018 0.00000 0.00707 0.00705 0.00372 D18 0.00333 0.00018 0.00000 -0.00707 -0.00705 -0.00372 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -2.71298 0.00042 0.00000 0.29711 0.29710 -2.41588 D21 -0.58388 0.00083 0.00000 0.28510 0.28513 -0.29875 D22 1.43625 0.00085 0.00000 0.28559 0.28558 1.72183 D23 0.43188 0.00059 0.00000 0.29019 0.29018 0.72205 D24 2.56098 0.00100 0.00000 0.27818 0.27820 2.83918 D25 -1.70208 0.00102 0.00000 0.27867 0.27865 -1.42342 D26 3.13940 0.00036 0.00000 -0.00874 -0.00873 3.13067 D27 -1.04735 0.00026 0.00000 -0.00236 -0.00235 -1.04970 D28 1.04407 0.00027 0.00000 -0.00275 -0.00276 1.04131 D29 1.01055 -0.00003 0.00000 0.00622 0.00622 1.01677 D30 3.10699 -0.00013 0.00000 0.01259 0.01260 3.11958 D31 -1.08478 -0.00012 0.00000 0.01220 0.01219 -1.07259 D32 -1.00513 -0.00011 0.00000 0.00423 0.00424 -1.00089 D33 1.09131 -0.00021 0.00000 0.01061 0.01062 1.10193 D34 -3.10046 -0.00020 0.00000 0.01022 0.01021 -3.09025 Item Value Threshold Converged? Maximum Force 0.007365 0.000450 NO RMS Force 0.001486 0.000300 NO Maximum Displacement 0.554759 0.001800 NO RMS Displacement 0.129734 0.001200 NO Predicted change in Energy=-1.992209D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039447 0.045191 0.060099 2 6 0 -0.011439 -0.145876 1.577195 3 6 0 1.353565 -0.195049 2.210151 4 6 0 1.709721 0.382007 3.339224 5 6 0 3.074726 0.332833 3.972180 6 6 0 3.023840 0.141766 5.489276 7 1 0 4.028655 0.099426 5.914696 8 1 0 2.487911 0.953224 5.979582 9 1 0 2.512788 -0.793562 5.744039 10 1 0 3.641539 -0.493604 3.525167 11 1 0 3.631618 1.240714 3.737052 12 1 0 0.972367 0.936427 3.866821 13 1 0 2.090920 -0.749470 1.682554 14 1 0 -0.578252 0.680561 2.024207 15 1 0 -0.568332 -1.053757 1.812322 16 1 0 -0.965368 0.087532 -0.365321 17 1 0 0.550498 0.980519 -0.194665 18 1 0 0.575376 -0.766267 -0.430207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529927 0.000000 3 C 2.531274 1.505420 0.000000 4 C 3.695392 2.519087 1.317060 0.000000 5 C 4.959843 3.935674 2.519087 1.505420 0.000000 6 C 6.196120 4.959843 3.695392 2.531274 1.529927 7 H 7.084704 5.932660 4.578916 3.477120 2.176655 8 H 6.469913 5.180327 4.100473 2.811291 2.181490 9 H 6.255246 4.914653 3.767012 2.794641 2.173482 10 H 5.027134 4.154487 2.655791 2.129129 1.097313 11 H 5.277591 4.456399 3.095541 2.142273 1.090717 12 H 4.019425 2.716918 2.042084 1.062748 2.189826 13 H 2.733567 2.189826 1.062748 2.042084 2.716918 14 H 2.154755 1.097313 2.129129 2.655791 4.154487 15 H 2.155776 1.090717 2.142273 3.095541 4.456399 16 H 1.091984 2.176655 3.477120 4.578916 5.932660 17 H 1.095863 2.173482 2.794641 3.767012 4.914653 18 H 1.089075 2.181490 2.811291 4.100473 5.180327 6 7 8 9 10 6 C 0.000000 7 H 1.091984 0.000000 8 H 1.089075 1.762690 0.000000 9 H 1.095863 1.767598 1.762771 0.000000 10 H 2.154755 2.492266 3.073812 2.507478 0.000000 11 H 2.155776 2.490443 2.533704 3.068885 1.747242 12 H 2.733567 3.772965 2.600176 2.981562 3.047326 13 H 4.019425 4.731434 4.639097 4.083575 2.421799 14 H 5.027134 6.057823 5.012054 5.056157 4.630139 15 H 5.277591 6.268300 5.543884 5.001940 4.579369 16 H 7.084704 8.023654 7.275462 7.085068 6.057823 17 H 6.255246 7.085068 6.471138 6.501242 5.056157 18 H 6.469913 7.275462 6.906506 6.471138 5.012054 11 12 13 14 15 11 H 0.000000 12 H 2.679748 0.000000 13 H 3.248931 2.977319 0.000000 14 H 4.579369 2.421799 3.047326 0.000000 15 H 5.158369 3.248931 2.679748 1.747242 0.000000 16 H 6.268300 4.731434 3.772965 2.492266 2.490443 17 H 5.001940 4.083575 2.981562 2.507478 3.068885 18 H 5.543884 4.639097 2.600176 3.073812 2.533704 16 17 18 16 H 0.000000 17 H 1.767598 0.000000 18 H 1.762690 1.762771 0.000000 Stoichiometry C6H12 Framework group CI[X(C6H12)] Deg. of freedom 24 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492197 -0.048287 -2.714589 2 6 0 -1.543083 -0.239355 -1.197493 3 6 0 -0.178078 -0.288528 -0.564536 4 6 0 0.178078 0.288528 0.564536 5 6 0 1.543083 0.239355 1.197493 6 6 0 1.492197 0.048287 2.714589 7 1 0 2.497012 0.005947 3.140008 8 1 0 0.956267 0.859746 3.204894 9 1 0 0.981145 -0.887040 2.969352 10 1 0 2.109896 -0.587083 0.750480 11 1 0 2.099975 1.147236 0.962365 12 1 0 -0.559276 0.842949 1.092133 13 1 0 0.559276 -0.842949 -1.092133 14 1 0 -2.109896 0.587083 -0.750480 15 1 0 -2.099975 -1.147236 -0.962365 16 1 0 -2.497012 -0.005947 -3.140008 17 1 0 -0.981145 0.887040 -2.969352 18 1 0 -0.956267 -0.859746 -3.204894 --------------------------------------------------------------------- Rotational constants (GHZ): 14.8613554 1.2144003 1.1749149 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 123 symmetry adapted cartesian basis functions of AG symmetry. There are 123 symmetry adapted cartesian basis functions of AU symmetry. There are 117 symmetry adapted basis functions of AG symmetry. There are 117 symmetry adapted basis functions of AU symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 226.4637062593 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+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= 234 RedAO= T EigKep= 1.73D-05 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386033/Gau-52424.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999988 -0.000067 -0.001406 -0.004639 Ang= -0.56 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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) = -235.925445490 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149241 0.004321646 -0.000557739 2 6 0.000553738 0.008067373 0.002654661 3 6 -0.012317958 -0.000322944 -0.003891987 4 6 0.012317958 0.000322944 0.003891987 5 6 -0.000553738 -0.008067373 -0.002654661 6 6 0.000149241 -0.004321646 0.000557739 7 1 0.000256583 0.000277517 0.000239511 8 1 -0.001257405 0.002293998 0.000803416 9 1 0.000828273 0.001557152 -0.000019002 10 1 0.000071795 0.001979576 -0.000023602 11 1 0.000597711 0.004185032 0.000102715 12 1 -0.012270525 0.011842588 0.010352184 13 1 0.012270525 -0.011842588 -0.010352184 14 1 -0.000071795 -0.001979576 0.000023602 15 1 -0.000597711 -0.004185032 -0.000102715 16 1 -0.000256583 -0.000277517 -0.000239511 17 1 -0.000828273 -0.001557152 0.000019002 18 1 0.001257405 -0.002293998 -0.000803416 ------------------------------------------------------------------- Cartesian Forces: Max 0.012317958 RMS 0.005051651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019830970 RMS 0.003771412 Search for a local minimum. Step number 4 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.45D-03 DEPred=-1.99D-03 R= 7.25D-01 TightC=F SS= 1.41D+00 RLast= 9.93D-01 DXNew= 1.4270D+00 2.9783D+00 Trust test= 7.25D-01 RLast= 9.93D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00124 0.00352 0.00354 0.00576 0.01306 Eigenvalues --- 0.01538 0.02933 0.03986 0.04000 0.05277 Eigenvalues --- 0.05391 0.05403 0.05432 0.05501 0.05539 Eigenvalues --- 0.09426 0.09430 0.10856 0.12897 0.13201 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16245 0.21346 0.21924 0.22000 Eigenvalues --- 0.22305 0.26969 0.29320 0.29425 0.30918 Eigenvalues --- 0.33219 0.33725 0.33804 0.34097 0.34180 Eigenvalues --- 0.34309 0.34435 0.34552 0.34552 0.34571 Eigenvalues --- 0.34583 0.50590 2.71534 RFO step: Lambda=-1.05092489D-03 EMin= 1.24266921D-03 Quartic linear search produced a step of 0.19185. Iteration 1 RMS(Cart)= 0.05572992 RMS(Int)= 0.00175769 Iteration 2 RMS(Cart)= 0.00232183 RMS(Int)= 0.00007320 Iteration 3 RMS(Cart)= 0.00000317 RMS(Int)= 0.00007315 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007315 ClnCor: largest displacement from symmetrization is 1.34D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89114 0.00159 -0.00008 0.00588 0.00580 2.89694 R2 2.06355 0.00032 -0.00003 0.00060 0.00057 2.06412 R3 2.07088 -0.00172 0.00060 0.00153 0.00213 2.07301 R4 2.05805 0.00269 -0.00101 -0.00292 -0.00393 2.05413 R5 2.84483 -0.00027 -0.00175 -0.02424 -0.02600 2.81884 R6 2.07362 -0.00144 0.00071 0.00728 0.00798 2.08160 R7 2.06116 0.00377 -0.00127 -0.00437 -0.00563 2.05552 R8 2.48888 0.01581 -0.00249 0.01898 0.01649 2.50537 R9 2.00830 0.01983 -0.00607 0.00537 -0.00070 2.00760 R10 2.84483 -0.00027 -0.00175 -0.02424 -0.02600 2.81884 R11 2.00830 0.01983 -0.00607 0.00537 -0.00070 2.00760 R12 2.89114 0.00159 -0.00008 0.00588 0.00580 2.89694 R13 2.07362 -0.00144 0.00071 0.00728 0.00798 2.08160 R14 2.06116 0.00377 -0.00127 -0.00437 -0.00563 2.05552 R15 2.06355 0.00032 -0.00003 0.00060 0.00057 2.06412 R16 2.05805 0.00269 -0.00101 -0.00292 -0.00393 2.05413 R17 2.07088 -0.00172 0.00060 0.00153 0.00213 2.07301 A1 1.93966 0.00014 -0.00028 -0.00307 -0.00347 1.93619 A2 1.93118 0.00075 -0.00134 -0.01738 -0.01873 1.91245 A3 1.94953 -0.00088 0.00152 0.02145 0.02299 1.97252 A4 1.88121 -0.00018 -0.00005 -0.00045 -0.00064 1.88057 A5 1.88211 0.00010 0.00030 0.00150 0.00170 1.88382 A6 1.87737 0.00008 -0.00015 -0.00228 -0.00230 1.87507 A7 1.97235 0.00008 -0.00048 -0.01041 -0.01091 1.96144 A8 1.90400 0.00035 -0.00063 0.01096 0.01033 1.91434 A9 1.91208 -0.00035 0.00107 -0.00472 -0.00368 1.90840 A10 1.89831 0.00058 -0.00164 0.00299 0.00137 1.89968 A11 1.92317 -0.00080 0.00158 0.00108 0.00260 1.92577 A12 1.84974 0.00016 0.00012 0.00105 0.00117 1.85092 A13 2.20349 -0.00297 0.00171 0.00239 0.00403 2.20753 A14 2.02352 -0.00021 -0.00034 -0.01948 -0.01990 2.00362 A15 2.05617 0.00317 -0.00137 0.01716 0.01571 2.07188 A16 2.20349 -0.00297 0.00171 0.00239 0.00403 2.20753 A17 2.05617 0.00317 -0.00137 0.01716 0.01571 2.07188 A18 2.02352 -0.00021 -0.00034 -0.01948 -0.01990 2.00362 A19 1.97235 0.00008 -0.00048 -0.01041 -0.01091 1.96144 A20 1.89831 0.00058 -0.00164 0.00299 0.00137 1.89968 A21 1.92317 -0.00080 0.00158 0.00108 0.00260 1.92577 A22 1.90400 0.00035 -0.00063 0.01096 0.01033 1.91434 A23 1.91208 -0.00035 0.00107 -0.00472 -0.00368 1.90840 A24 1.84974 0.00016 0.00012 0.00105 0.00117 1.85092 A25 1.93966 0.00014 -0.00028 -0.00307 -0.00347 1.93619 A26 1.94953 -0.00088 0.00152 0.02145 0.02299 1.97252 A27 1.93118 0.00075 -0.00134 -0.01738 -0.01873 1.91245 A28 1.88211 0.00010 0.00030 0.00150 0.00170 1.88382 A29 1.88121 -0.00018 -0.00005 -0.00045 -0.00064 1.88057 A30 1.87737 0.00008 -0.00015 -0.00228 -0.00230 1.87507 D1 -3.13067 -0.00103 0.00168 0.00663 0.00831 -3.12236 D2 -1.01677 0.00001 -0.00119 0.01127 0.01006 -1.00671 D3 1.00089 0.00021 -0.00081 0.01605 0.01521 1.01610 D4 -1.04131 -0.00067 0.00053 -0.00742 -0.00679 -1.04811 D5 1.07259 0.00037 -0.00234 -0.00277 -0.00505 1.06755 D6 3.09025 0.00057 -0.00196 0.00201 0.00010 3.09035 D7 1.04970 -0.00065 0.00045 -0.00781 -0.00739 1.04231 D8 -3.11958 0.00039 -0.00242 -0.00316 -0.00564 -3.12523 D9 -1.10193 0.00059 -0.00204 0.00161 -0.00050 -1.10242 D10 2.41588 0.00002 -0.05700 -0.03898 -0.09606 2.31981 D11 -0.72205 -0.00014 -0.05567 -0.06367 -0.11925 -0.84131 D12 0.29875 -0.00088 -0.05470 -0.04816 -0.10296 0.19579 D13 -2.83918 -0.00104 -0.05337 -0.07286 -0.12615 -2.96533 D14 -1.72183 -0.00097 -0.05479 -0.05174 -0.10661 -1.82844 D15 1.42342 -0.00113 -0.05346 -0.07643 -0.12980 1.29362 D16 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D17 0.00372 -0.00016 0.00135 -0.02503 -0.02393 -0.02021 D18 -0.00372 0.00016 -0.00135 0.02503 0.02393 0.02021 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 -2.41588 -0.00002 0.05700 0.03898 0.09606 -2.31981 D21 -0.29875 0.00088 0.05470 0.04816 0.10296 -0.19579 D22 1.72183 0.00097 0.05479 0.05174 0.10661 1.82844 D23 0.72205 0.00014 0.05567 0.06367 0.11925 0.84131 D24 2.83918 0.00104 0.05337 0.07286 0.12615 2.96533 D25 -1.42342 0.00113 0.05346 0.07643 0.12980 -1.29362 D26 3.13067 0.00103 -0.00168 -0.00663 -0.00831 3.12236 D27 -1.04970 0.00065 -0.00045 0.00781 0.00739 -1.04231 D28 1.04131 0.00067 -0.00053 0.00742 0.00679 1.04811 D29 1.01677 -0.00001 0.00119 -0.01127 -0.01006 1.00671 D30 3.11958 -0.00039 0.00242 0.00316 0.00564 3.12523 D31 -1.07259 -0.00037 0.00234 0.00277 0.00505 -1.06755 D32 -1.00089 -0.00021 0.00081 -0.01605 -0.01521 -1.01610 D33 1.10193 -0.00059 0.00204 -0.00161 0.00050 1.10242 D34 -3.09025 -0.00057 0.00196 -0.00201 -0.00010 -3.09035 Item Value Threshold Converged? Maximum Force 0.019831 0.000450 NO RMS Force 0.003771 0.000300 NO Maximum Displacement 0.221124 0.001800 NO RMS Displacement 0.056080 0.001200 NO Predicted change in Energy=-6.854337D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058960 0.047752 0.082094 2 6 0 -0.012669 -0.171234 1.597677 3 6 0 1.338142 -0.227500 2.227917 4 6 0 1.725145 0.414457 3.321457 5 6 0 3.075956 0.358192 3.951697 6 6 0 3.004326 0.139205 5.467281 7 1 0 4.005133 0.082430 5.901155 8 1 0 2.459163 0.924359 5.984865 9 1 0 2.494234 -0.808851 5.677949 10 1 0 3.652221 -0.456865 3.485880 11 1 0 3.627747 1.272612 3.745472 12 1 0 1.031505 1.053441 3.810551 13 1 0 2.031781 -0.866484 1.738824 14 1 0 -0.588934 0.643822 2.063494 15 1 0 -0.564460 -1.085655 1.803903 16 1 0 -0.941846 0.104527 -0.351781 17 1 0 0.569053 0.995809 -0.128575 18 1 0 0.604123 -0.737402 -0.435491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532997 0.000000 3 C 2.513290 1.491664 0.000000 4 C 3.661163 2.516833 1.325787 0.000000 5 C 4.916550 3.919351 2.516833 1.491664 0.000000 6 C 6.138712 4.916550 3.661163 2.513290 1.532997 7 H 7.030999 5.892962 4.549898 3.458819 2.177108 8 H 6.432117 5.153417 4.086334 2.809364 2.198807 9 H 6.162623 4.831122 3.684730 2.764243 2.163408 10 H 4.975130 4.132592 2.643868 2.121288 1.101537 11 H 5.258978 4.466581 3.129792 2.129815 1.087735 12 H 3.982291 2.736227 2.059020 1.062378 2.164041 13 H 2.733606 2.164041 1.062378 2.059020 2.736227 14 H 2.168182 1.101537 2.121288 2.643868 4.132592 15 H 2.153576 1.087735 2.129815 3.129792 4.466581 16 H 1.092284 2.177108 3.458819 4.549898 5.892962 17 H 1.096990 2.163408 2.764243 3.684730 4.831122 18 H 1.086998 2.198807 2.809364 4.086334 5.153417 6 7 8 9 10 6 C 0.000000 7 H 1.092284 0.000000 8 H 1.086998 1.762349 0.000000 9 H 1.096990 1.768338 1.760525 0.000000 10 H 2.168182 2.499788 3.094526 2.503995 0.000000 11 H 2.153576 2.491169 2.549853 3.058073 1.749022 12 H 2.733606 3.762439 2.604326 3.015773 3.042135 13 H 3.982291 4.703143 4.628028 3.966597 2.417813 14 H 4.975130 6.012342 4.974611 4.967944 4.606744 15 H 5.258978 6.247646 5.537409 4.943730 4.583102 16 H 7.030999 7.973224 7.238237 6.999896 6.012342 17 H 6.162623 6.999896 6.399357 6.377996 4.967944 18 H 6.432117 7.238237 6.886479 6.399357 4.974611 11 12 13 14 15 11 H 0.000000 12 H 2.606289 0.000000 13 H 3.339083 2.996450 0.000000 14 H 4.583102 2.417813 3.042135 0.000000 15 H 5.187072 3.339083 2.606289 1.749022 0.000000 16 H 6.247646 4.703143 3.762439 2.499788 2.491169 17 H 4.943730 3.966597 3.015773 2.503995 3.058073 18 H 5.537409 4.628028 2.604326 3.094526 2.549853 16 17 18 16 H 0.000000 17 H 1.768338 0.000000 18 H 1.762349 1.760525 0.000000 Stoichiometry C6H12 Framework group CI[X(C6H12)] Deg. of freedom 24 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.472683 -0.045726 -2.692593 2 6 0 -1.544313 -0.264713 -1.177010 3 6 0 -0.193501 -0.320979 -0.546770 4 6 0 0.193501 0.320979 0.546770 5 6 0 1.544313 0.264713 1.177010 6 6 0 1.472683 0.045726 2.692593 7 1 0 2.473489 -0.011048 3.126468 8 1 0 0.927520 0.830881 3.210178 9 1 0 0.962591 -0.902330 2.903262 10 1 0 2.120578 -0.550344 0.711193 11 1 0 2.096103 1.179134 0.970784 12 1 0 -0.500138 0.959962 1.035864 13 1 0 0.500138 -0.959962 -1.035864 14 1 0 -2.120578 0.550344 -0.711193 15 1 0 -2.096103 -1.179134 -0.970784 16 1 0 -2.473489 0.011048 -3.126468 17 1 0 -0.962591 0.902330 -2.903262 18 1 0 -0.927520 -0.830881 -3.210178 --------------------------------------------------------------------- Rotational constants (GHZ): 14.3970335 1.2329779 1.1945780 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 123 symmetry adapted cartesian basis functions of AG symmetry. There are 123 symmetry adapted cartesian basis functions of AU symmetry. There are 117 symmetry adapted basis functions of AG symmetry. There are 117 symmetry adapted basis functions of AU symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 227.0785169959 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+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= 234 RedAO= T EigKep= 1.88D-05 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386033/Gau-52424.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000812 -0.000496 -0.001077 Ang= 0.16 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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) = -235.925855324 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002351132 0.009490298 0.000827877 2 6 -0.003946830 0.010235303 0.000058534 3 6 -0.007076418 0.002720726 0.007544326 4 6 0.007076418 -0.002720726 -0.007544326 5 6 0.003946830 -0.010235303 -0.000058534 6 6 0.002351132 -0.009490298 -0.000827877 7 1 0.000062983 0.000419700 0.000573369 8 1 -0.001894228 0.003990961 -0.000323239 9 1 0.001250238 0.002131942 0.001102820 10 1 -0.000837680 0.003387388 0.002557058 11 1 0.001728440 0.005822737 -0.000733165 12 1 -0.013928583 0.012036677 0.008099742 13 1 0.013928583 -0.012036677 -0.008099742 14 1 0.000837680 -0.003387388 -0.002557058 15 1 -0.001728440 -0.005822737 0.000733165 16 1 -0.000062983 -0.000419700 -0.000573369 17 1 -0.001250238 -0.002131942 -0.001102820 18 1 0.001894228 -0.003990961 0.000323239 ------------------------------------------------------------------- Cartesian Forces: Max 0.013928583 RMS 0.005507929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020062663 RMS 0.003858619 Search for a local minimum. Step number 5 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.10D-04 DEPred=-6.85D-04 R= 5.98D-01 TightC=F SS= 1.41D+00 RLast= 4.05D-01 DXNew= 2.4000D+00 1.2155D+00 Trust test= 5.98D-01 RLast= 4.05D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00138 0.00354 0.00354 0.00576 0.01554 Eigenvalues --- 0.01559 0.02933 0.04065 0.04189 0.05303 Eigenvalues --- 0.05337 0.05395 0.05414 0.05654 0.05729 Eigenvalues --- 0.09336 0.09338 0.12830 0.12970 0.15786 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16121 0.16606 0.21758 0.21911 0.22000 Eigenvalues --- 0.22310 0.28711 0.29320 0.30861 0.30918 Eigenvalues --- 0.33219 0.33804 0.33813 0.34079 0.34180 Eigenvalues --- 0.34346 0.34435 0.34552 0.34553 0.34583 Eigenvalues --- 0.34590 0.56213 1.60720 RFO step: Lambda=-9.37236967D-04 EMin= 1.37645783D-03 Quartic linear search produced a step of -0.23460. Iteration 1 RMS(Cart)= 0.02239528 RMS(Int)= 0.00033308 Iteration 2 RMS(Cart)= 0.00052579 RMS(Int)= 0.00003016 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00003016 ClnCor: largest displacement from symmetrization is 2.28D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89694 0.00086 -0.00136 0.00267 0.00131 2.89825 R2 2.06412 0.00026 -0.00013 0.00044 0.00031 2.06443 R3 2.07301 -0.00221 -0.00050 -0.00026 -0.00076 2.07225 R4 2.05413 0.00368 0.00092 0.00040 0.00133 2.05545 R5 2.81884 0.00710 0.00610 0.00140 0.00749 2.82633 R6 2.08160 -0.00403 -0.00187 -0.00036 -0.00223 2.07937 R7 2.05552 0.00591 0.00132 0.00128 0.00261 2.05813 R8 2.50537 0.00486 -0.00387 -0.00208 -0.00595 2.49943 R9 2.00760 0.02006 0.00016 0.00674 0.00691 2.01451 R10 2.81884 0.00710 0.00610 0.00140 0.00749 2.82633 R11 2.00760 0.02006 0.00016 0.00674 0.00691 2.01451 R12 2.89694 0.00086 -0.00136 0.00267 0.00131 2.89825 R13 2.08160 -0.00403 -0.00187 -0.00036 -0.00223 2.07937 R14 2.05552 0.00591 0.00132 0.00128 0.00261 2.05813 R15 2.06412 0.00026 -0.00013 0.00044 0.00031 2.06443 R16 2.05413 0.00368 0.00092 0.00040 0.00133 2.05545 R17 2.07301 -0.00221 -0.00050 -0.00026 -0.00076 2.07225 A1 1.93619 0.00091 0.00081 0.00122 0.00205 1.93824 A2 1.91245 0.00300 0.00439 0.00103 0.00542 1.91787 A3 1.97252 -0.00424 -0.00539 -0.00401 -0.00941 1.96311 A4 1.88057 -0.00101 0.00015 0.00074 0.00090 1.88148 A5 1.88382 0.00090 -0.00040 0.00057 0.00018 1.88400 A6 1.87507 0.00052 0.00054 0.00063 0.00115 1.87622 A7 1.96144 0.00210 0.00256 0.00053 0.00309 1.96453 A8 1.91434 -0.00164 -0.00242 -0.00638 -0.00881 1.90553 A9 1.90840 -0.00029 0.00086 0.00071 0.00157 1.90998 A10 1.89968 0.00097 -0.00032 0.00480 0.00448 1.90416 A11 1.92577 -0.00176 -0.00061 -0.00042 -0.00102 1.92475 A12 1.85092 0.00051 -0.00028 0.00072 0.00044 1.85135 A13 2.20753 -0.00310 -0.00095 0.00048 -0.00056 2.20697 A14 2.00362 0.00291 0.00467 0.00335 0.00792 2.01154 A15 2.07188 0.00020 -0.00369 -0.00345 -0.00723 2.06465 A16 2.20753 -0.00310 -0.00095 0.00048 -0.00056 2.20697 A17 2.07188 0.00020 -0.00369 -0.00345 -0.00723 2.06465 A18 2.00362 0.00291 0.00467 0.00335 0.00792 2.01154 A19 1.96144 0.00210 0.00256 0.00053 0.00309 1.96453 A20 1.89968 0.00097 -0.00032 0.00480 0.00448 1.90416 A21 1.92577 -0.00176 -0.00061 -0.00042 -0.00102 1.92475 A22 1.91434 -0.00164 -0.00242 -0.00638 -0.00881 1.90553 A23 1.90840 -0.00029 0.00086 0.00071 0.00157 1.90998 A24 1.85092 0.00051 -0.00028 0.00072 0.00044 1.85135 A25 1.93619 0.00091 0.00081 0.00122 0.00205 1.93824 A26 1.97252 -0.00424 -0.00539 -0.00401 -0.00941 1.96311 A27 1.91245 0.00300 0.00439 0.00103 0.00542 1.91787 A28 1.88382 0.00090 -0.00040 0.00057 0.00018 1.88400 A29 1.88057 -0.00101 0.00015 0.00074 0.00090 1.88148 A30 1.87507 0.00052 0.00054 0.00063 0.00115 1.87622 D1 -3.12236 -0.00166 -0.00195 -0.00785 -0.00980 -3.13216 D2 -1.00671 -0.00017 -0.00236 -0.00585 -0.00821 -1.01492 D3 1.01610 -0.00064 -0.00357 -0.00818 -0.01175 1.00435 D4 -1.04811 -0.00046 0.00159 -0.00553 -0.00395 -1.05205 D5 1.06755 0.00103 0.00118 -0.00354 -0.00236 1.06518 D6 3.09035 0.00056 -0.00002 -0.00587 -0.00590 3.08445 D7 1.04231 -0.00049 0.00173 -0.00664 -0.00490 1.03741 D8 -3.12523 0.00100 0.00132 -0.00464 -0.00331 -3.12854 D9 -1.10242 0.00053 0.00012 -0.00698 -0.00685 -1.10927 D10 2.31981 -0.00065 0.02254 -0.08983 -0.06731 2.25250 D11 -0.84131 -0.00031 0.02798 -0.06693 -0.03892 -0.88023 D12 0.19579 -0.00063 0.02415 -0.08544 -0.06131 0.13448 D13 -2.96533 -0.00029 0.02959 -0.06254 -0.03292 -2.99825 D14 -1.82844 -0.00082 0.02501 -0.08884 -0.06386 -1.89230 D15 1.29362 -0.00048 0.03045 -0.06594 -0.03547 1.25816 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.02021 0.00038 0.00561 0.02377 0.02931 0.00910 D18 0.02021 -0.00038 -0.00561 -0.02377 -0.02931 -0.00910 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -2.31981 0.00065 -0.02254 0.08983 0.06731 -2.25250 D21 -0.19579 0.00063 -0.02415 0.08544 0.06131 -0.13448 D22 1.82844 0.00082 -0.02501 0.08884 0.06386 1.89230 D23 0.84131 0.00031 -0.02798 0.06693 0.03892 0.88023 D24 2.96533 0.00029 -0.02959 0.06254 0.03292 2.99825 D25 -1.29362 0.00048 -0.03045 0.06594 0.03547 -1.25816 D26 3.12236 0.00166 0.00195 0.00785 0.00980 3.13216 D27 -1.04231 0.00049 -0.00173 0.00664 0.00490 -1.03741 D28 1.04811 0.00046 -0.00159 0.00553 0.00395 1.05205 D29 1.00671 0.00017 0.00236 0.00585 0.00821 1.01492 D30 3.12523 -0.00100 -0.00132 0.00464 0.00331 3.12854 D31 -1.06755 -0.00103 -0.00118 0.00354 0.00236 -1.06518 D32 -1.01610 0.00064 0.00357 0.00818 0.01175 -1.00435 D33 1.10242 -0.00053 -0.00012 0.00698 0.00685 1.10927 D34 -3.09035 -0.00056 0.00002 0.00587 0.00590 -3.08445 Item Value Threshold Converged? Maximum Force 0.020063 0.000450 NO RMS Force 0.003859 0.000300 NO Maximum Displacement 0.080165 0.001800 NO RMS Displacement 0.022466 0.001200 NO Predicted change in Energy=-5.403615D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060945 0.056704 0.089676 2 6 0 -0.017662 -0.181548 1.602706 3 6 0 1.331856 -0.247017 2.244129 4 6 0 1.731431 0.433974 3.305245 5 6 0 3.080949 0.368505 3.946668 6 6 0 3.002342 0.130253 5.459698 7 1 0 4.000284 0.077257 5.900997 8 1 0 2.448870 0.911708 5.975533 9 1 0 2.495532 -0.820987 5.661671 10 1 0 3.661193 -0.443117 3.482591 11 1 0 3.636056 1.285207 3.752547 12 1 0 1.037920 1.095862 3.771480 13 1 0 2.025367 -0.908905 1.777894 14 1 0 -0.597906 0.630075 2.066784 15 1 0 -0.572769 -1.098250 1.796828 16 1 0 -0.936997 0.109700 -0.351623 17 1 0 0.567754 1.007944 -0.112297 18 1 0 0.614417 -0.724750 -0.426159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533689 0.000000 3 C 2.519748 1.495630 0.000000 4 C 3.643177 2.517307 1.322640 0.000000 5 C 4.908567 3.924042 2.517307 1.495630 0.000000 6 C 6.123264 4.908567 3.643177 2.519748 1.533689 7 H 7.020703 5.889497 4.538540 3.465959 2.179313 8 H 6.409097 5.138152 4.063710 2.805955 2.193373 9 H 6.143670 4.816661 3.655568 2.776963 2.167680 10 H 4.972271 4.139608 2.645383 2.127139 1.100355 11 H 5.263768 4.485848 3.151566 2.133605 1.089114 12 H 3.948419 2.729398 2.054878 1.066034 2.175708 13 H 2.764314 2.175708 1.066034 2.054878 2.729398 14 H 2.161432 1.100355 2.127139 2.645383 4.139608 15 H 2.156357 1.089114 2.133605 3.151566 4.485848 16 H 1.092448 2.179313 3.465959 4.538540 5.889497 17 H 1.096589 2.167680 2.776963 3.655568 4.816661 18 H 1.087699 2.193373 2.805955 4.063710 5.138152 6 7 8 9 10 6 C 0.000000 7 H 1.092448 0.000000 8 H 1.087699 1.763165 0.000000 9 H 1.096589 1.768728 1.761510 0.000000 10 H 2.161432 2.496890 3.085456 2.499988 0.000000 11 H 2.156357 2.491514 2.547662 3.062940 1.749461 12 H 2.764314 3.787875 2.623459 3.061334 3.055074 13 H 3.948419 4.676836 4.595015 3.913120 2.408086 14 H 4.972271 6.012500 4.963918 4.959653 4.614778 15 H 5.263768 6.256104 5.534601 4.942506 4.604066 16 H 7.020703 7.966998 7.220818 6.986282 6.012500 17 H 6.143670 6.986282 6.372561 6.356101 4.959653 18 H 6.409097 7.220818 6.857468 6.372561 4.963918 11 12 13 14 15 11 H 0.000000 12 H 2.605095 0.000000 13 H 3.362692 2.994750 0.000000 14 H 4.604066 2.408086 3.055074 0.000000 15 H 5.217270 3.362692 2.605095 1.749461 0.000000 16 H 6.256104 4.676836 3.787875 2.496890 2.491514 17 H 4.942506 3.913120 3.061334 2.499988 3.062940 18 H 5.534601 4.595015 2.623459 3.085456 2.547662 16 17 18 16 H 0.000000 17 H 1.768728 0.000000 18 H 1.763165 1.761510 0.000000 Stoichiometry C6H12 Framework group CI[X(C6H12)] Deg. of freedom 24 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470699 -0.036774 -2.685011 2 6 0 -1.549305 -0.275026 -1.171981 3 6 0 -0.199788 -0.340495 -0.530558 4 6 0 0.199788 0.340495 0.530558 5 6 0 1.549305 0.275026 1.171981 6 6 0 1.470699 0.036774 2.685011 7 1 0 2.468641 -0.016221 3.126310 8 1 0 0.917226 0.818229 3.200846 9 1 0 0.963889 -0.914466 2.886984 10 1 0 2.129549 -0.536596 0.707904 11 1 0 2.104412 1.191728 0.977859 12 1 0 -0.493723 1.002384 0.996793 13 1 0 0.493723 -1.002384 -0.996793 14 1 0 -2.129549 0.536596 -0.707904 15 1 0 -2.104412 -1.191728 -0.977859 16 1 0 -2.468641 0.016221 -3.126310 17 1 0 -0.963889 0.914466 -2.886984 18 1 0 -0.917226 -0.818229 -3.200846 --------------------------------------------------------------------- Rotational constants (GHZ): 14.1478133 1.2367213 1.1994289 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 123 symmetry adapted cartesian basis functions of AG symmetry. There are 123 symmetry adapted cartesian basis functions of AU symmetry. There are 117 symmetry adapted basis functions of AG symmetry. There are 117 symmetry adapted basis functions of AU symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 227.0111406195 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+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= 234 RedAO= T EigKep= 1.99D-05 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386033/Gau-52424.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 -0.000513 -0.000204 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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) = -235.926705809 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001361972 0.007165523 0.000757957 2 6 -0.002864509 0.009463682 0.000484374 3 6 -0.006946803 0.001641056 0.001427899 4 6 0.006946803 -0.001641056 -0.001427899 5 6 0.002864509 -0.009463682 -0.000484374 6 6 0.001361972 -0.007165523 -0.000757957 7 1 0.000030955 0.000425591 0.000288623 8 1 -0.001651648 0.003321668 0.000268808 9 1 0.001103598 0.002022209 0.000695667 10 1 -0.001079388 0.002996889 0.001284009 11 1 0.001244013 0.004986030 -0.000309167 12 1 -0.011103031 0.011378570 0.007050831 13 1 0.011103031 -0.011378570 -0.007050831 14 1 0.001079388 -0.002996889 -0.001284009 15 1 -0.001244013 -0.004986030 0.000309167 16 1 -0.000030955 -0.000425591 -0.000288623 17 1 -0.001103598 -0.002022209 -0.000695667 18 1 0.001651648 -0.003321668 -0.000268808 ------------------------------------------------------------------- Cartesian Forces: Max 0.011378570 RMS 0.004576178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017371610 RMS 0.003312943 Search for a local minimum. Step number 6 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -8.50D-04 DEPred=-5.40D-04 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 2.4000D+00 5.6939D-01 Trust test= 1.57D+00 RLast= 1.90D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.00353 0.00354 0.00576 0.01550 Eigenvalues --- 0.01627 0.02933 0.04049 0.04111 0.05355 Eigenvalues --- 0.05375 0.05406 0.05438 0.05619 0.05639 Eigenvalues --- 0.09344 0.09351 0.12847 0.13084 0.15822 Eigenvalues --- 0.15949 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16254 0.16440 0.21752 0.21917 0.22000 Eigenvalues --- 0.22482 0.27609 0.29320 0.30918 0.31034 Eigenvalues --- 0.33219 0.33697 0.33804 0.34165 0.34180 Eigenvalues --- 0.34300 0.34435 0.34549 0.34552 0.34583 Eigenvalues --- 0.34662 0.37309 0.60914 RFO step: Lambda=-1.93834717D-03 EMin= 1.58722325D-03 Quartic linear search produced a step of 1.76714. Iteration 1 RMS(Cart)= 0.05152697 RMS(Int)= 0.00174636 Iteration 2 RMS(Cart)= 0.00262748 RMS(Int)= 0.00010908 Iteration 3 RMS(Cart)= 0.00000573 RMS(Int)= 0.00010903 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010903 ClnCor: largest displacement from symmetrization is 3.63D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89825 0.00066 0.00231 0.00717 0.00948 2.90773 R2 2.06443 0.00012 0.00055 0.00034 0.00088 2.06531 R3 2.07225 -0.00214 -0.00134 -0.00439 -0.00573 2.06653 R4 2.05545 0.00335 0.00234 0.00575 0.00809 2.06354 R5 2.82633 0.00404 0.01324 -0.00806 0.00518 2.83152 R6 2.07937 -0.00332 -0.00395 -0.00327 -0.00721 2.07216 R7 2.05813 0.00489 0.00461 0.00723 0.01184 2.06996 R8 2.49943 0.00875 -0.01051 0.02284 0.01233 2.51176 R9 2.01451 0.01737 0.01221 0.03450 0.04671 2.06122 R10 2.82633 0.00404 0.01324 -0.00806 0.00518 2.83152 R11 2.01451 0.01737 0.01221 0.03450 0.04671 2.06122 R12 2.89825 0.00066 0.00231 0.00717 0.00948 2.90773 R13 2.07937 -0.00332 -0.00395 -0.00327 -0.00721 2.07216 R14 2.05813 0.00489 0.00461 0.00723 0.01184 2.06996 R15 2.06443 0.00012 0.00055 0.00034 0.00088 2.06531 R16 2.05545 0.00335 0.00234 0.00575 0.00809 2.06354 R17 2.07225 -0.00214 -0.00134 -0.00439 -0.00573 2.06653 A1 1.93824 0.00039 0.00362 -0.00254 0.00100 1.93924 A2 1.91787 0.00214 0.00958 -0.00088 0.00869 1.92656 A3 1.96311 -0.00276 -0.01662 -0.00026 -0.01689 1.94622 A4 1.88148 -0.00061 0.00159 0.00331 0.00483 1.88631 A5 1.88400 0.00058 0.00032 -0.00049 -0.00024 1.88376 A6 1.87622 0.00030 0.00204 0.00115 0.00325 1.87947 A7 1.96453 0.00136 0.00547 -0.00361 0.00180 1.96633 A8 1.90553 -0.00033 -0.01557 0.01208 -0.00356 1.90197 A9 1.90998 -0.00051 0.00278 -0.01174 -0.00902 1.90095 A10 1.90416 0.00031 0.00791 0.00918 0.01711 1.92127 A11 1.92475 -0.00126 -0.00181 -0.00928 -0.01112 1.91363 A12 1.85135 0.00039 0.00077 0.00417 0.00496 1.85631 A13 2.20697 -0.00308 -0.00099 -0.00780 -0.00911 2.19786 A14 2.01154 0.00163 0.01399 -0.00672 0.00695 2.01849 A15 2.06465 0.00145 -0.01278 0.01467 0.00158 2.06623 A16 2.20697 -0.00308 -0.00099 -0.00780 -0.00911 2.19786 A17 2.06465 0.00145 -0.01278 0.01467 0.00158 2.06623 A18 2.01154 0.00163 0.01399 -0.00672 0.00695 2.01849 A19 1.96453 0.00136 0.00547 -0.00361 0.00180 1.96633 A20 1.90416 0.00031 0.00791 0.00918 0.01711 1.92127 A21 1.92475 -0.00126 -0.00181 -0.00928 -0.01112 1.91363 A22 1.90553 -0.00033 -0.01557 0.01208 -0.00356 1.90197 A23 1.90998 -0.00051 0.00278 -0.01174 -0.00902 1.90095 A24 1.85135 0.00039 0.00077 0.00417 0.00496 1.85631 A25 1.93824 0.00039 0.00362 -0.00254 0.00100 1.93924 A26 1.96311 -0.00276 -0.01662 -0.00026 -0.01689 1.94622 A27 1.91787 0.00214 0.00958 -0.00088 0.00869 1.92656 A28 1.88400 0.00058 0.00032 -0.00049 -0.00024 1.88376 A29 1.88148 -0.00061 0.00159 0.00331 0.00483 1.88631 A30 1.87622 0.00030 0.00204 0.00115 0.00325 1.87947 D1 -3.13216 -0.00131 -0.01731 -0.02007 -0.03737 3.11366 D2 -1.01492 -0.00026 -0.01451 -0.00238 -0.01691 -1.03183 D3 1.00435 -0.00026 -0.02076 0.00284 -0.01793 0.98642 D4 -1.05205 -0.00045 -0.00698 -0.01813 -0.02505 -1.07710 D5 1.06518 0.00060 -0.00417 -0.00044 -0.00459 1.06059 D6 3.08445 0.00060 -0.01042 0.00478 -0.00561 3.07885 D7 1.03741 -0.00041 -0.00866 -0.01745 -0.02612 1.01129 D8 -3.12854 0.00064 -0.00585 0.00024 -0.00566 -3.13420 D9 -1.10927 0.00064 -0.01210 0.00547 -0.00668 -1.11595 D10 2.25250 0.00005 -0.11895 -0.00624 -0.12526 2.12724 D11 -0.88023 -0.00003 -0.06878 -0.02723 -0.09590 -0.97613 D12 0.13448 -0.00064 -0.10834 -0.02557 -0.13406 0.00043 D13 -2.99825 -0.00072 -0.05818 -0.04656 -0.10469 -3.10294 D14 -1.89230 -0.00057 -0.11284 -0.03069 -0.14360 -2.03590 D15 1.25816 -0.00065 -0.06268 -0.05168 -0.11424 1.14392 D16 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D17 0.00910 -0.00008 0.05180 -0.02146 0.03007 0.03917 D18 -0.00910 0.00008 -0.05180 0.02146 -0.03007 -0.03917 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -2.25250 -0.00005 0.11895 0.00624 0.12526 -2.12724 D21 -0.13448 0.00064 0.10834 0.02557 0.13406 -0.00043 D22 1.89230 0.00057 0.11284 0.03069 0.14360 2.03590 D23 0.88023 0.00003 0.06878 0.02723 0.09590 0.97613 D24 2.99825 0.00072 0.05818 0.04656 0.10469 3.10294 D25 -1.25816 0.00065 0.06268 0.05168 0.11424 -1.14392 D26 3.13216 0.00131 0.01731 0.02007 0.03737 -3.11366 D27 -1.03741 0.00041 0.00866 0.01745 0.02612 -1.01129 D28 1.05205 0.00045 0.00698 0.01813 0.02505 1.07710 D29 1.01492 0.00026 0.01451 0.00238 0.01691 1.03183 D30 3.12854 -0.00064 0.00585 -0.00024 0.00566 3.13420 D31 -1.06518 -0.00060 0.00417 0.00044 0.00459 -1.06059 D32 -1.00435 0.00026 0.02076 -0.00284 0.01793 -0.98642 D33 1.10927 -0.00064 0.01210 -0.00547 0.00668 1.11595 D34 -3.08445 -0.00060 0.01042 -0.00478 0.00561 -3.07885 Item Value Threshold Converged? Maximum Force 0.017372 0.000450 NO RMS Force 0.003313 0.000300 NO Maximum Displacement 0.219330 0.001800 NO RMS Displacement 0.052208 0.001200 NO Predicted change in Energy=-1.572097D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067471 0.077701 0.105384 2 6 0 -0.028097 -0.193472 1.616989 3 6 0 1.315829 -0.285396 2.273141 4 6 0 1.747458 0.472353 3.276234 5 6 0 3.091384 0.380430 3.932386 6 6 0 2.995816 0.109256 5.443990 7 1 0 3.987879 0.075154 5.901275 8 1 0 2.417083 0.882379 5.953667 9 1 0 2.503946 -0.849843 5.628554 10 1 0 3.685248 -0.413809 3.464512 11 1 0 3.643467 1.313000 3.773111 12 1 0 1.065663 1.211927 3.698047 13 1 0 1.997624 -1.024970 1.851327 14 1 0 -0.621961 0.600767 2.084862 15 1 0 -0.580181 -1.126043 1.776263 16 1 0 -0.924592 0.111803 -0.351901 17 1 0 0.559341 1.036800 -0.079179 18 1 0 0.646203 -0.695421 -0.404293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538706 0.000000 3 C 2.527727 1.498373 0.000000 4 C 3.610041 2.519725 1.329167 0.000000 5 C 4.886884 3.927034 2.519725 1.498373 0.000000 6 C 6.089081 4.886884 3.610041 2.527727 1.538706 7 H 6.997282 5.878379 4.520311 3.473916 2.184816 8 H 6.353786 5.093441 4.015312 2.790191 2.189112 9 H 6.107549 4.789021 3.604028 2.802478 2.176152 10 H 4.961212 4.153411 2.655184 2.139103 1.096538 11 H 5.269339 4.516493 3.197293 2.132704 1.095377 12 H 3.897446 2.739026 2.082047 1.090752 2.202238 13 H 2.826604 2.202238 1.090752 2.082047 2.739026 14 H 2.160381 1.096538 2.139103 2.655184 4.153411 15 H 2.158771 1.095377 2.132704 3.197293 4.516493 16 H 1.092915 2.184816 3.473916 4.520311 5.878379 17 H 1.093558 2.176152 2.802478 3.604028 4.789021 18 H 1.091980 2.189112 2.790191 4.015312 5.093441 6 7 8 9 10 6 C 0.000000 7 H 1.092915 0.000000 8 H 1.091980 1.766849 0.000000 9 H 1.093558 1.769760 1.764606 0.000000 10 H 2.160381 2.503695 3.079649 2.503732 0.000000 11 H 2.158771 2.485954 2.538558 3.069049 1.754665 12 H 2.826604 3.832207 2.650049 3.169607 3.091890 13 H 3.897446 4.644725 4.543469 3.815032 2.413287 14 H 4.961212 6.007653 4.927753 4.943006 4.635175 15 H 5.269339 6.271026 5.519787 4.942496 4.642342 16 H 6.997282 7.952102 7.177797 6.960278 6.007653 17 H 6.107549 6.960278 6.314292 6.318158 4.943006 18 H 6.353786 7.177797 6.785950 6.314292 4.927753 11 12 13 14 15 11 H 0.000000 12 H 2.580877 0.000000 13 H 3.445019 3.046741 0.000000 14 H 4.642342 2.413287 3.091890 0.000000 15 H 5.270250 3.445019 2.580877 1.754665 0.000000 16 H 6.271026 4.644725 3.832207 2.503695 2.485954 17 H 4.942496 3.815032 3.169607 2.503732 3.069049 18 H 5.519787 4.543469 2.650049 3.079649 2.538558 16 17 18 16 H 0.000000 17 H 1.769760 0.000000 18 H 1.766849 1.764606 0.000000 Stoichiometry C6H12 Framework group CI[X(C6H12)] Deg. of freedom 24 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.464172 -0.015777 -2.669303 2 6 0 -1.559741 -0.286951 -1.157698 3 6 0 -0.215815 -0.378875 -0.501547 4 6 0 0.215815 0.378875 0.501547 5 6 0 1.559741 0.286951 1.157698 6 6 0 1.464172 0.015777 2.669303 7 1 0 2.456235 -0.018324 3.126588 8 1 0 0.885440 0.788900 3.178980 9 1 0 0.972303 -0.943321 2.853866 10 1 0 2.153604 -0.507288 0.689825 11 1 0 2.111824 1.219522 0.998424 12 1 0 -0.465981 1.118448 0.923360 13 1 0 0.465981 -1.118448 -0.923360 14 1 0 -2.153604 0.507288 -0.689825 15 1 0 -2.111824 -1.219522 -0.998424 16 1 0 -2.456235 0.018324 -3.126588 17 1 0 -0.972303 0.943321 -2.853866 18 1 0 -0.885440 -0.788900 -3.178980 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5574876 1.2455726 1.2103785 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 123 symmetry adapted cartesian basis functions of AG symmetry. There are 123 symmetry adapted cartesian basis functions of AU symmetry. There are 117 symmetry adapted basis functions of AG symmetry. There are 117 symmetry adapted basis functions of AU symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 226.5979631503 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+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= 234 RedAO= T EigKep= 2.13D-05 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386033/Gau-52424.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000093 -0.001031 0.000619 Ang= 0.14 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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) = -235.928355998 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000248488 0.001418741 0.001545891 2 6 -0.002222308 0.002829063 -0.002198946 3 6 0.002309928 -0.000116439 -0.001080398 4 6 -0.002309928 0.000116439 0.001080398 5 6 0.002222308 -0.002829063 0.002198946 6 6 0.000248488 -0.001418741 -0.001545891 7 1 -0.000209194 0.000235444 -0.000069135 8 1 -0.000259105 0.000761630 0.000096798 9 1 0.000262441 0.000641390 0.000415983 10 1 -0.001306102 0.001399291 -0.000649266 11 1 0.000053007 0.001120367 0.000150867 12 1 0.000428626 0.000583414 -0.000543494 13 1 -0.000428626 -0.000583414 0.000543494 14 1 0.001306102 -0.001399291 0.000649266 15 1 -0.000053007 -0.001120367 -0.000150867 16 1 0.000209194 -0.000235444 0.000069135 17 1 -0.000262441 -0.000641390 -0.000415983 18 1 0.000259105 -0.000761630 -0.000096798 ------------------------------------------------------------------- Cartesian Forces: Max 0.002829063 RMS 0.001160430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001444237 RMS 0.000607091 Search for a local minimum. Step number 7 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -1.65D-03 DEPred=-1.57D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.37D-01 DXNew= 2.4000D+00 1.3116D+00 Trust test= 1.05D+00 RLast= 4.37D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00146 0.00354 0.00354 0.00576 0.01549 Eigenvalues --- 0.01680 0.02933 0.04057 0.04075 0.05390 Eigenvalues --- 0.05429 0.05459 0.05465 0.05570 0.05577 Eigenvalues --- 0.09336 0.09531 0.12847 0.13405 0.15719 Eigenvalues --- 0.15939 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16120 0.16529 0.21651 0.21932 0.22002 Eigenvalues --- 0.22380 0.28711 0.29320 0.30905 0.30918 Eigenvalues --- 0.33219 0.33759 0.33804 0.34105 0.34180 Eigenvalues --- 0.34239 0.34435 0.34552 0.34555 0.34583 Eigenvalues --- 0.34602 0.36048 0.60232 RFO step: Lambda=-3.50717989D-04 EMin= 1.45905553D-03 Quartic linear search produced a step of 0.10470. Iteration 1 RMS(Cart)= 0.03944811 RMS(Int)= 0.00102016 Iteration 2 RMS(Cart)= 0.00130007 RMS(Int)= 0.00001943 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00001941 ClnCor: largest displacement from symmetrization is 2.43D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90773 -0.00112 0.00099 -0.00361 -0.00261 2.90512 R2 2.06531 -0.00023 0.00009 -0.00067 -0.00058 2.06473 R3 2.06653 -0.00061 -0.00060 -0.00123 -0.00183 2.06469 R4 2.06354 0.00072 0.00085 0.00106 0.00191 2.06545 R5 2.83152 0.00117 0.00054 0.00244 0.00298 2.83450 R6 2.07216 -0.00144 -0.00076 -0.00370 -0.00446 2.06770 R7 2.06996 0.00096 0.00124 0.00145 0.00269 2.07266 R8 2.51176 0.00092 0.00129 -0.00260 -0.00131 2.51046 R9 2.06122 -0.00008 0.00489 -0.00754 -0.00265 2.05858 R10 2.83152 0.00117 0.00054 0.00244 0.00298 2.83450 R11 2.06122 -0.00008 0.00489 -0.00754 -0.00265 2.05858 R12 2.90773 -0.00112 0.00099 -0.00361 -0.00261 2.90512 R13 2.07216 -0.00144 -0.00076 -0.00370 -0.00446 2.06770 R14 2.06996 0.00096 0.00124 0.00145 0.00269 2.07266 R15 2.06531 -0.00023 0.00009 -0.00067 -0.00058 2.06473 R16 2.06354 0.00072 0.00085 0.00106 0.00191 2.06545 R17 2.06653 -0.00061 -0.00060 -0.00123 -0.00183 2.06469 A1 1.93924 -0.00009 0.00010 -0.00127 -0.00119 1.93805 A2 1.92656 0.00093 0.00091 0.00639 0.00730 1.93385 A3 1.94622 -0.00064 -0.00177 -0.00463 -0.00640 1.93982 A4 1.88631 -0.00020 0.00051 0.00129 0.00178 1.88809 A5 1.88376 0.00008 -0.00003 -0.00198 -0.00203 1.88173 A6 1.87947 -0.00009 0.00034 0.00023 0.00059 1.88005 A7 1.96633 0.00081 0.00019 0.00337 0.00355 1.96988 A8 1.90197 0.00097 -0.00037 0.00986 0.00949 1.91146 A9 1.90095 -0.00054 -0.00094 -0.00256 -0.00350 1.89745 A10 1.92127 -0.00115 0.00179 -0.00924 -0.00747 1.91380 A11 1.91363 -0.00027 -0.00116 -0.00317 -0.00434 1.90929 A12 1.85631 0.00015 0.00052 0.00176 0.00226 1.85857 A13 2.19786 -0.00083 -0.00095 -0.00159 -0.00260 2.19526 A14 2.01849 0.00033 0.00073 0.00247 0.00313 2.02163 A15 2.06623 0.00052 0.00017 -0.00020 -0.00009 2.06614 A16 2.19786 -0.00083 -0.00095 -0.00159 -0.00260 2.19526 A17 2.06623 0.00052 0.00017 -0.00020 -0.00009 2.06614 A18 2.01849 0.00033 0.00073 0.00247 0.00313 2.02163 A19 1.96633 0.00081 0.00019 0.00337 0.00355 1.96988 A20 1.92127 -0.00115 0.00179 -0.00924 -0.00747 1.91380 A21 1.91363 -0.00027 -0.00116 -0.00317 -0.00434 1.90929 A22 1.90197 0.00097 -0.00037 0.00986 0.00949 1.91146 A23 1.90095 -0.00054 -0.00094 -0.00256 -0.00350 1.89745 A24 1.85631 0.00015 0.00052 0.00176 0.00226 1.85857 A25 1.93924 -0.00009 0.00010 -0.00127 -0.00119 1.93805 A26 1.94622 -0.00064 -0.00177 -0.00463 -0.00640 1.93982 A27 1.92656 0.00093 0.00091 0.00639 0.00730 1.93385 A28 1.88376 0.00008 -0.00003 -0.00198 -0.00203 1.88173 A29 1.88631 -0.00020 0.00051 0.00129 0.00178 1.88809 A30 1.87947 -0.00009 0.00034 0.00023 0.00059 1.88005 D1 3.11366 -0.00021 -0.00391 -0.00437 -0.00828 3.10538 D2 -1.03183 -0.00044 -0.00177 -0.00684 -0.00860 -1.04044 D3 0.98642 -0.00002 -0.00188 -0.00077 -0.00265 0.98377 D4 -1.07710 0.00009 -0.00262 0.00064 -0.00198 -1.07908 D5 1.06059 -0.00014 -0.00048 -0.00184 -0.00230 1.05829 D6 3.07885 0.00028 -0.00059 0.00423 0.00365 3.08250 D7 1.01129 0.00018 -0.00273 0.00216 -0.00059 1.01070 D8 -3.13420 -0.00004 -0.00059 -0.00032 -0.00092 -3.13512 D9 -1.11595 0.00038 -0.00070 0.00575 0.00504 -1.11091 D10 2.12724 0.00050 -0.01312 -0.06409 -0.07721 2.05003 D11 -0.97613 0.00004 -0.01004 -0.08552 -0.09557 -1.07170 D12 0.00043 -0.00048 -0.01404 -0.07244 -0.08646 -0.08603 D13 -3.10294 -0.00093 -0.01096 -0.09387 -0.10482 3.07542 D14 -2.03590 0.00016 -0.01503 -0.06732 -0.08236 -2.11826 D15 1.14392 -0.00029 -0.01196 -0.08875 -0.10072 1.04320 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.03917 -0.00046 0.00315 -0.02201 -0.01885 0.02032 D18 -0.03917 0.00046 -0.00315 0.02201 0.01885 -0.02032 D19 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D20 -2.12724 -0.00050 0.01312 0.06409 0.07721 -2.05003 D21 -0.00043 0.00048 0.01404 0.07244 0.08646 0.08603 D22 2.03590 -0.00016 0.01503 0.06732 0.08236 2.11826 D23 0.97613 -0.00004 0.01004 0.08552 0.09557 1.07170 D24 3.10294 0.00093 0.01096 0.09387 0.10482 -3.07542 D25 -1.14392 0.00029 0.01196 0.08875 0.10072 -1.04320 D26 -3.11366 0.00021 0.00391 0.00437 0.00828 -3.10538 D27 -1.01129 -0.00018 0.00273 -0.00216 0.00059 -1.01070 D28 1.07710 -0.00009 0.00262 -0.00064 0.00198 1.07908 D29 1.03183 0.00044 0.00177 0.00684 0.00860 1.04044 D30 3.13420 0.00004 0.00059 0.00032 0.00092 3.13512 D31 -1.06059 0.00014 0.00048 0.00184 0.00230 -1.05829 D32 -0.98642 0.00002 0.00188 0.00077 0.00265 -0.98377 D33 1.11595 -0.00038 0.00070 -0.00575 -0.00504 1.11091 D34 -3.07885 -0.00028 0.00059 -0.00423 -0.00365 -3.08250 Item Value Threshold Converged? Maximum Force 0.001444 0.000450 NO RMS Force 0.000607 0.000300 NO Maximum Displacement 0.146090 0.001800 NO RMS Displacement 0.039480 0.001200 NO Predicted change in Energy=-1.966549D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074121 0.091035 0.118557 2 6 0 -0.030633 -0.205942 1.623281 3 6 0 1.308142 -0.304869 2.292424 4 6 0 1.755145 0.491827 3.256951 5 6 0 3.093920 0.392900 3.926093 6 6 0 2.989166 0.095922 5.430818 7 1 0 3.977999 0.066437 5.894641 8 1 0 2.401860 0.861744 5.943863 9 1 0 2.502882 -0.867158 5.603309 10 1 0 3.691356 -0.384724 3.440707 11 1 0 3.639400 1.334712 3.790385 12 1 0 1.099951 1.282438 3.620740 13 1 0 1.963336 -1.095481 1.928635 14 1 0 -0.628069 0.571681 2.108668 15 1 0 -0.576113 -1.147755 1.758989 16 1 0 -0.914712 0.120520 -0.345267 17 1 0 0.560405 1.054115 -0.053935 18 1 0 0.661427 -0.674786 -0.394489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537323 0.000000 3 C 2.530859 1.499952 0.000000 4 C 3.582735 2.518880 1.328476 0.000000 5 C 4.869049 3.927389 2.518880 1.499952 0.000000 6 C 6.059507 4.869049 3.582735 2.530859 1.537323 7 H 6.971658 5.864114 4.499108 3.475550 2.182511 8 H 6.320329 5.071923 3.986253 2.788293 2.184069 9 H 6.074498 4.764087 3.564482 2.812712 2.179478 10 H 4.934310 4.145865 2.646628 2.133312 1.094180 11 H 5.266903 4.532008 3.219764 2.132000 1.096803 12 H 3.838887 2.735569 2.080219 1.089352 2.204638 13 H 2.872862 2.204638 1.089352 2.080219 2.735569 14 H 2.164401 1.094180 2.133312 2.646628 4.145865 15 H 2.156020 1.096803 2.132000 3.219764 4.532008 16 H 1.092608 2.182511 3.475550 4.499108 5.864114 17 H 1.092588 2.179478 2.812712 3.564482 4.764087 18 H 1.092989 2.184069 2.788293 3.986253 5.071923 6 7 8 9 10 6 C 0.000000 7 H 1.092608 0.000000 8 H 1.092989 1.766111 0.000000 9 H 1.092588 1.769871 1.765016 0.000000 10 H 2.164401 2.511475 3.079330 2.514371 0.000000 11 H 2.156020 2.480134 2.528373 3.070276 1.755402 12 H 2.872862 3.864252 2.696081 3.243387 3.086619 13 H 3.838887 4.597622 4.488328 3.721085 2.403662 14 H 4.934310 5.983705 4.896257 4.907711 4.620224 15 H 5.266903 6.270392 5.515395 4.933330 4.649912 16 H 6.971658 7.929564 7.148581 6.931162 5.983705 17 H 6.074498 6.931162 6.277065 6.282429 4.907711 18 H 6.320329 7.148581 6.750166 6.277065 4.896257 11 12 13 14 15 11 H 0.000000 12 H 2.545646 0.000000 13 H 3.490149 3.043542 0.000000 14 H 4.649912 2.403662 3.086619 0.000000 15 H 5.297146 3.490149 2.545646 1.755402 0.000000 16 H 6.270392 4.597622 3.864252 2.511475 2.480134 17 H 4.933330 3.721085 3.243387 2.514371 3.070276 18 H 5.515395 4.488328 2.696081 3.079330 2.528373 16 17 18 16 H 0.000000 17 H 1.769871 0.000000 18 H 1.766111 1.765016 0.000000 Stoichiometry C6H12 Framework group CI[X(C6H12)] Deg. of freedom 24 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457522 -0.002444 -2.656130 2 6 0 -1.562276 -0.299421 -1.151406 3 6 0 -0.223501 -0.398348 -0.482263 4 6 0 0.223501 0.398348 0.482263 5 6 0 1.562276 0.299421 1.151406 6 6 0 1.457522 0.002444 2.656130 7 1 0 2.446355 -0.027041 3.119954 8 1 0 0.870217 0.768265 3.169176 9 1 0 0.971239 -0.960636 2.828622 10 1 0 2.159712 -0.478203 0.666019 11 1 0 2.107756 1.241233 1.015698 12 1 0 -0.431692 1.188959 0.846052 13 1 0 0.431692 -1.188959 -0.846052 14 1 0 -2.159712 0.478203 -0.666019 15 1 0 -2.107756 -1.241233 -1.015698 16 1 0 -2.446355 0.027041 -3.119954 17 1 0 -0.971239 0.960636 -2.828622 18 1 0 -0.870217 -0.768265 -3.169176 --------------------------------------------------------------------- Rotational constants (GHZ): 13.2883305 1.2543994 1.2202426 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 123 symmetry adapted cartesian basis functions of AG symmetry. There are 123 symmetry adapted cartesian basis functions of AU symmetry. There are 117 symmetry adapted basis functions of AG symmetry. There are 117 symmetry adapted basis functions of AU symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 226.7934974566 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+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= 234 RedAO= T EigKep= 2.15D-05 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386033/Gau-52424.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000306 -0.000465 -0.000386 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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) = -235.928516210 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022164 -0.000117550 0.000779211 2 6 -0.000795173 0.000927008 -0.000962200 3 6 0.000585884 -0.001129246 -0.000876873 4 6 -0.000585884 0.001129246 0.000876873 5 6 0.000795173 -0.000927008 0.000962200 6 6 0.000022164 0.000117550 -0.000779211 7 1 0.000024345 0.000035298 0.000078665 8 1 -0.000066366 0.000103635 0.000158003 9 1 0.000028455 0.000166965 0.000087308 10 1 -0.000131435 0.000117431 -0.000294419 11 1 -0.000153352 0.000041576 -0.000017576 12 1 -0.000332492 0.000599698 0.000454671 13 1 0.000332492 -0.000599698 -0.000454671 14 1 0.000131435 -0.000117431 0.000294419 15 1 0.000153352 -0.000041576 0.000017576 16 1 -0.000024345 -0.000035298 -0.000078665 17 1 -0.000028455 -0.000166965 -0.000087308 18 1 0.000066366 -0.000103635 -0.000158003 ------------------------------------------------------------------- Cartesian Forces: Max 0.001129246 RMS 0.000484232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001805429 RMS 0.000325317 Search for a local minimum. Step number 8 out of a maximum of 91 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 7 8 DE= -1.60D-04 DEPred=-1.97D-04 R= 8.15D-01 TightC=F SS= 1.41D+00 RLast= 3.21D-01 DXNew= 2.4000D+00 9.6199D-01 Trust test= 8.15D-01 RLast= 3.21D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00243 0.00354 0.00354 0.00576 0.01545 Eigenvalues --- 0.01624 0.02933 0.03904 0.04040 0.05244 Eigenvalues --- 0.05414 0.05465 0.05502 0.05530 0.05547 Eigenvalues --- 0.08985 0.09381 0.12582 0.12867 0.15652 Eigenvalues --- 0.15932 0.15977 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16510 0.20740 0.21941 0.22001 Eigenvalues --- 0.22305 0.28130 0.29320 0.30697 0.30918 Eigenvalues --- 0.33219 0.33221 0.33804 0.34030 0.34180 Eigenvalues --- 0.34240 0.34435 0.34552 0.34565 0.34583 Eigenvalues --- 0.34628 0.36680 0.60042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-6.94953405D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65760 0.34240 Iteration 1 RMS(Cart)= 0.01725660 RMS(Int)= 0.00014736 Iteration 2 RMS(Cart)= 0.00021221 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000430 ClnCor: largest displacement from symmetrization is 7.62D-09 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90512 -0.00053 0.00089 -0.00328 -0.00238 2.90274 R2 2.06473 0.00005 0.00020 -0.00015 0.00005 2.06478 R3 2.06469 -0.00015 0.00063 -0.00125 -0.00062 2.06407 R4 2.06545 0.00018 -0.00065 0.00148 0.00083 2.06628 R5 2.83450 0.00057 -0.00102 0.00457 0.00354 2.83804 R6 2.06770 -0.00003 0.00153 -0.00235 -0.00083 2.06687 R7 2.07266 -0.00004 -0.00092 0.00139 0.00047 2.07313 R8 2.51046 0.00181 0.00045 0.00218 0.00263 2.51308 R9 2.05858 0.00079 0.00091 0.00157 0.00247 2.06105 R10 2.83450 0.00057 -0.00102 0.00457 0.00354 2.83804 R11 2.05858 0.00079 0.00091 0.00157 0.00247 2.06105 R12 2.90512 -0.00053 0.00089 -0.00328 -0.00238 2.90274 R13 2.06770 -0.00003 0.00153 -0.00235 -0.00083 2.06687 R14 2.07266 -0.00004 -0.00092 0.00139 0.00047 2.07313 R15 2.06473 0.00005 0.00020 -0.00015 0.00005 2.06478 R16 2.06545 0.00018 -0.00065 0.00148 0.00083 2.06628 R17 2.06469 -0.00015 0.00063 -0.00125 -0.00062 2.06407 A1 1.93805 0.00003 0.00041 -0.00002 0.00039 1.93844 A2 1.93385 0.00014 -0.00250 0.00512 0.00262 1.93647 A3 1.93982 0.00006 0.00219 -0.00358 -0.00139 1.93843 A4 1.88809 -0.00006 -0.00061 0.00061 -0.00000 1.88809 A5 1.88173 -0.00009 0.00070 -0.00187 -0.00117 1.88056 A6 1.88005 -0.00011 -0.00020 -0.00034 -0.00054 1.87951 A7 1.96988 0.00020 -0.00121 0.00301 0.00179 1.97167 A8 1.91146 0.00033 -0.00325 0.00810 0.00484 1.91631 A9 1.89745 -0.00016 0.00120 -0.00329 -0.00209 1.89536 A10 1.91380 -0.00028 0.00256 -0.00411 -0.00156 1.91224 A11 1.90929 -0.00013 0.00149 -0.00452 -0.00303 1.90626 A12 1.85857 0.00002 -0.00077 0.00067 -0.00010 1.85847 A13 2.19526 -0.00069 0.00089 -0.00430 -0.00340 2.19186 A14 2.02163 0.00011 -0.00107 0.00188 0.00082 2.02244 A15 2.06614 0.00058 0.00003 0.00262 0.00266 2.06880 A16 2.19526 -0.00069 0.00089 -0.00430 -0.00340 2.19186 A17 2.06614 0.00058 0.00003 0.00262 0.00266 2.06880 A18 2.02163 0.00011 -0.00107 0.00188 0.00082 2.02244 A19 1.96988 0.00020 -0.00121 0.00301 0.00179 1.97167 A20 1.91380 -0.00028 0.00256 -0.00411 -0.00156 1.91224 A21 1.90929 -0.00013 0.00149 -0.00452 -0.00303 1.90626 A22 1.91146 0.00033 -0.00325 0.00810 0.00484 1.91631 A23 1.89745 -0.00016 0.00120 -0.00329 -0.00209 1.89536 A24 1.85857 0.00002 -0.00077 0.00067 -0.00010 1.85847 A25 1.93805 0.00003 0.00041 -0.00002 0.00039 1.93844 A26 1.93982 0.00006 0.00219 -0.00358 -0.00139 1.93843 A27 1.93385 0.00014 -0.00250 0.00512 0.00262 1.93647 A28 1.88173 -0.00009 0.00070 -0.00187 -0.00117 1.88056 A29 1.88809 -0.00006 -0.00061 0.00061 -0.00000 1.88809 A30 1.88005 -0.00011 -0.00020 -0.00034 -0.00054 1.87951 D1 3.10538 -0.00008 0.00284 -0.00374 -0.00091 3.10447 D2 -1.04044 -0.00005 0.00295 -0.00109 0.00186 -1.03858 D3 0.98377 0.00006 0.00091 0.00232 0.00322 0.98700 D4 -1.07908 -0.00004 0.00068 0.00042 0.00110 -1.07798 D5 1.05829 -0.00001 0.00079 0.00308 0.00387 1.06216 D6 3.08250 0.00011 -0.00125 0.00648 0.00523 3.08773 D7 1.01070 -0.00004 0.00020 0.00103 0.00123 1.01193 D8 -3.13512 -0.00001 0.00031 0.00368 0.00400 -3.13112 D9 -1.11091 0.00011 -0.00173 0.00709 0.00537 -1.10554 D10 2.05003 0.00028 0.02644 0.01291 0.03934 2.08937 D11 -1.07170 0.00023 0.03272 0.00081 0.03354 -1.03816 D12 -0.08603 -0.00009 0.02960 0.00340 0.03300 -0.05303 D13 3.07542 -0.00014 0.03589 -0.00870 0.02719 3.10261 D14 -2.11826 0.00012 0.02820 0.00754 0.03574 -2.08252 D15 1.04320 0.00007 0.03449 -0.00456 0.02993 1.07313 D16 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D17 0.02032 -0.00004 0.00645 -0.01237 -0.00593 0.01439 D18 -0.02032 0.00004 -0.00645 0.01237 0.00593 -0.01439 D19 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D20 -2.05003 -0.00028 -0.02644 -0.01291 -0.03934 -2.08937 D21 0.08603 0.00009 -0.02960 -0.00340 -0.03300 0.05303 D22 2.11826 -0.00012 -0.02820 -0.00754 -0.03574 2.08252 D23 1.07170 -0.00023 -0.03272 -0.00081 -0.03354 1.03816 D24 -3.07542 0.00014 -0.03589 0.00870 -0.02719 -3.10261 D25 -1.04320 -0.00007 -0.03449 0.00456 -0.02993 -1.07313 D26 -3.10538 0.00008 -0.00284 0.00374 0.00091 -3.10447 D27 -1.01070 0.00004 -0.00020 -0.00103 -0.00123 -1.01193 D28 1.07908 0.00004 -0.00068 -0.00042 -0.00110 1.07798 D29 1.04044 0.00005 -0.00295 0.00109 -0.00186 1.03858 D30 3.13512 0.00001 -0.00031 -0.00368 -0.00400 3.13112 D31 -1.05829 0.00001 -0.00079 -0.00308 -0.00387 -1.06216 D32 -0.98377 -0.00006 -0.00091 -0.00232 -0.00322 -0.98700 D33 1.11091 -0.00011 0.00173 -0.00709 -0.00537 1.10554 D34 -3.08250 -0.00011 0.00125 -0.00648 -0.00523 -3.08773 Item Value Threshold Converged? Maximum Force 0.001805 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.056247 0.001800 NO RMS Displacement 0.017241 0.001200 NO Predicted change in Energy=-3.521557D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068550 0.088110 0.109911 2 6 0 -0.028254 -0.197003 1.616173 3 6 0 1.314573 -0.295969 2.281386 4 6 0 1.748713 0.482926 3.267989 5 6 0 3.091541 0.383960 3.933201 6 6 0 2.994737 0.098847 5.439463 7 1 0 3.985970 0.070371 5.898256 8 1 0 2.413586 0.872131 5.949244 9 1 0 2.505758 -0.860095 5.624821 10 1 0 3.685016 -0.395031 3.446136 11 1 0 3.635965 1.325512 3.789646 12 1 0 1.083994 1.258408 3.650504 13 1 0 1.979293 -1.071450 1.898870 14 1 0 -0.621729 0.581988 2.103238 15 1 0 -0.572678 -1.138555 1.759728 16 1 0 -0.922683 0.116586 -0.348882 17 1 0 0.557529 1.047052 -0.075447 18 1 0 0.649701 -0.685174 -0.399870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536062 0.000000 3 C 2.532862 1.501828 0.000000 4 C 3.598928 2.519605 1.329865 0.000000 5 C 4.882985 3.929282 2.519605 1.501828 0.000000 6 C 6.080033 4.882985 3.598928 2.532862 1.536062 7 H 6.989379 5.875518 4.511354 3.477618 2.181693 8 H 6.341269 5.087351 4.003183 2.789743 2.182284 9 H 6.103549 4.788545 3.593845 2.816289 2.179999 10 H 4.943950 4.144436 2.643001 2.133498 1.093742 11 H 5.272387 4.524217 3.208256 2.131618 1.097053 12 H 3.864780 2.737484 2.084164 1.090661 2.207900 13 H 2.862847 2.207900 1.090661 2.084164 2.737484 14 H 2.166507 1.093742 2.133498 2.643001 4.144436 15 H 2.153550 1.097053 2.131618 3.208256 4.524217 16 H 1.092632 2.181693 3.477618 4.511354 5.875518 17 H 1.092258 2.179999 2.816289 3.593845 4.788545 18 H 1.093426 2.182284 2.789743 4.003183 5.087351 6 7 8 9 10 6 C 0.000000 7 H 1.092632 0.000000 8 H 1.093426 1.765732 0.000000 9 H 1.092258 1.769622 1.764753 0.000000 10 H 2.166507 2.513974 3.080225 2.520635 0.000000 11 H 2.153550 2.478733 2.522623 3.069546 1.755184 12 H 2.862847 3.858145 2.683511 3.226050 3.088841 13 H 3.864780 4.617964 4.513497 3.768892 2.400222 14 H 4.943950 5.991227 4.908063 4.925680 4.615841 15 H 5.272387 6.274566 5.523828 4.949066 4.639478 16 H 6.989379 7.945045 7.167142 6.956525 5.991227 17 H 6.103549 6.956525 6.306540 6.318692 4.925680 18 H 6.341269 7.167142 6.771096 6.306540 4.908063 11 12 13 14 15 11 H 0.000000 12 H 2.556643 0.000000 13 H 3.473474 3.049266 0.000000 14 H 4.639478 2.400222 3.088841 0.000000 15 H 5.282506 3.473474 2.556643 1.755184 0.000000 16 H 6.274566 4.617964 3.858145 2.513974 2.478733 17 H 4.949066 3.768892 3.226050 2.520635 3.069546 18 H 5.523828 4.513497 2.683511 3.080225 2.522623 16 17 18 16 H 0.000000 17 H 1.769622 0.000000 18 H 1.765732 1.764753 0.000000 Stoichiometry C6H12 Framework group CI[X(C6H12)] Deg. of freedom 24 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.463093 -0.005369 -2.664776 2 6 0 -1.559897 -0.290482 -1.158514 3 6 0 -0.217070 -0.389448 -0.493301 4 6 0 0.217070 0.389448 0.493301 5 6 0 1.559897 0.290482 1.158514 6 6 0 1.463093 0.005369 2.664776 7 1 0 2.454326 -0.023107 3.123569 8 1 0 0.881943 0.778653 3.174557 9 1 0 0.974115 -0.953574 2.850134 10 1 0 2.153372 -0.488510 0.671449 11 1 0 2.104322 1.232033 1.014959 12 1 0 -0.447650 1.164929 0.875817 13 1 0 0.447650 -1.164929 -0.875817 14 1 0 -2.153372 0.488510 -0.671449 15 1 0 -2.104322 -1.232033 -1.014959 16 1 0 -2.454326 0.023107 -3.123569 17 1 0 -0.974115 0.953574 -2.850134 18 1 0 -0.881943 -0.778653 -3.174557 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4504535 1.2474055 1.2136663 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 123 symmetry adapted cartesian basis functions of AG symmetry. There are 123 symmetry adapted cartesian basis functions of AU symmetry. There are 117 symmetry adapted basis functions of AG symmetry. There are 117 symmetry adapted basis functions of AU symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 226.5992019266 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+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= 234 RedAO= T EigKep= 2.16D-05 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386033/Gau-52424.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000250 0.000339 0.000196 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) 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) = -235.928551203 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069092 -0.000288198 0.000328370 2 6 0.000184063 -0.000094524 -0.000316172 3 6 0.000058306 -0.000244199 -0.000169030 4 6 -0.000058306 0.000244199 0.000169030 5 6 -0.000184063 0.000094524 0.000316172 6 6 -0.000069092 0.000288198 -0.000328370 7 1 0.000015248 -0.000025736 0.000038844 8 1 0.000041845 -0.000089255 0.000063293 9 1 -0.000040156 -0.000081496 0.000041523 10 1 0.000036926 -0.000104071 -0.000168886 11 1 -0.000050264 -0.000043374 -0.000045394 12 1 0.000193841 -0.000107648 0.000004351 13 1 -0.000193841 0.000107648 -0.000004351 14 1 -0.000036926 0.000104071 0.000168886 15 1 0.000050264 0.000043374 0.000045394 16 1 -0.000015248 0.000025736 -0.000038844 17 1 0.000040156 0.000081496 -0.000041523 18 1 -0.000041845 0.000089255 -0.000063293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328370 RMS 0.000143050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263074 RMS 0.000084793 Search for a local minimum. Step number 9 out of a maximum of 91 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 7 8 9 DE= -3.50D-05 DEPred=-3.52D-05 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 2.4000D+00 3.5283D-01 Trust test= 9.94D-01 RLast= 1.18D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00246 0.00354 0.00354 0.00576 0.01546 Eigenvalues --- 0.01632 0.02933 0.03959 0.04027 0.05280 Eigenvalues --- 0.05406 0.05470 0.05499 0.05521 0.05538 Eigenvalues --- 0.08499 0.09405 0.12604 0.12880 0.15675 Eigenvalues --- 0.15798 0.15993 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16434 0.20459 0.21943 0.22000 Eigenvalues --- 0.22158 0.27904 0.29320 0.30918 0.31572 Eigenvalues --- 0.33219 0.33722 0.33804 0.34154 0.34180 Eigenvalues --- 0.34382 0.34435 0.34552 0.34572 0.34583 Eigenvalues --- 0.34638 0.37424 0.59234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-2.58781451D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02602 -0.01357 -0.01246 Iteration 1 RMS(Cart)= 0.00094528 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000045 ClnCor: largest displacement from symmetrization is 4.99D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90274 -0.00019 -0.00009 -0.00066 -0.00075 2.90198 R2 2.06478 0.00003 -0.00001 0.00010 0.00010 2.06487 R3 2.06407 0.00010 -0.00004 0.00032 0.00029 2.06435 R4 2.06628 -0.00006 0.00005 -0.00021 -0.00016 2.06611 R5 2.83804 -0.00026 0.00013 -0.00080 -0.00067 2.83738 R6 2.06687 0.00017 -0.00008 0.00055 0.00047 2.06735 R7 2.07313 -0.00006 0.00005 -0.00019 -0.00014 2.07299 R8 2.51308 0.00013 0.00005 0.00017 0.00022 2.51330 R9 2.06105 -0.00019 0.00003 -0.00056 -0.00053 2.06052 R10 2.83804 -0.00026 0.00013 -0.00080 -0.00067 2.83738 R11 2.06105 -0.00019 0.00003 -0.00056 -0.00053 2.06052 R12 2.90274 -0.00019 -0.00009 -0.00066 -0.00075 2.90198 R13 2.06687 0.00017 -0.00008 0.00055 0.00047 2.06735 R14 2.07313 -0.00006 0.00005 -0.00019 -0.00014 2.07299 R15 2.06478 0.00003 -0.00001 0.00010 0.00010 2.06487 R16 2.06628 -0.00006 0.00005 -0.00021 -0.00016 2.06611 R17 2.06407 0.00010 -0.00004 0.00032 0.00029 2.06435 A1 1.93844 0.00002 -0.00000 0.00015 0.00014 1.93858 A2 1.93647 -0.00000 0.00016 -0.00013 0.00002 1.93650 A3 1.93843 0.00014 -0.00012 0.00102 0.00091 1.93934 A4 1.88809 -0.00003 0.00002 -0.00048 -0.00045 1.88763 A5 1.88056 -0.00007 -0.00006 -0.00023 -0.00029 1.88027 A6 1.87951 -0.00007 -0.00001 -0.00038 -0.00039 1.87912 A7 1.97167 -0.00001 0.00009 -0.00004 0.00005 1.97172 A8 1.91631 0.00008 0.00024 0.00049 0.00073 1.91704 A9 1.89536 0.00004 -0.00010 0.00060 0.00050 1.89586 A10 1.91224 -0.00008 -0.00013 -0.00073 -0.00086 1.91138 A11 1.90626 -0.00002 -0.00013 -0.00021 -0.00034 1.90591 A12 1.85847 -0.00001 0.00003 -0.00010 -0.00008 1.85839 A13 2.19186 -0.00008 -0.00012 -0.00032 -0.00044 2.19142 A14 2.02244 -0.00007 0.00006 -0.00052 -0.00046 2.02199 A15 2.06880 0.00015 0.00007 0.00083 0.00090 2.06969 A16 2.19186 -0.00008 -0.00012 -0.00032 -0.00044 2.19142 A17 2.06880 0.00015 0.00007 0.00083 0.00090 2.06969 A18 2.02244 -0.00007 0.00006 -0.00052 -0.00046 2.02199 A19 1.97167 -0.00001 0.00009 -0.00004 0.00005 1.97172 A20 1.91224 -0.00008 -0.00013 -0.00073 -0.00086 1.91138 A21 1.90626 -0.00002 -0.00013 -0.00021 -0.00034 1.90591 A22 1.91631 0.00008 0.00024 0.00049 0.00073 1.91704 A23 1.89536 0.00004 -0.00010 0.00060 0.00050 1.89586 A24 1.85847 -0.00001 0.00003 -0.00010 -0.00008 1.85839 A25 1.93844 0.00002 -0.00000 0.00015 0.00014 1.93858 A26 1.93843 0.00014 -0.00012 0.00102 0.00091 1.93934 A27 1.93647 -0.00000 0.00016 -0.00013 0.00002 1.93650 A28 1.88056 -0.00007 -0.00006 -0.00023 -0.00029 1.88027 A29 1.88809 -0.00003 0.00002 -0.00048 -0.00045 1.88763 A30 1.87951 -0.00007 -0.00001 -0.00038 -0.00039 1.87912 D1 3.10447 0.00004 -0.00013 0.00162 0.00149 3.10596 D2 -1.03858 -0.00001 -0.00006 0.00101 0.00095 -1.03763 D3 0.98700 0.00004 0.00005 0.00149 0.00154 0.98854 D4 -1.07798 0.00000 0.00000 0.00103 0.00103 -1.07695 D5 1.06216 -0.00004 0.00007 0.00041 0.00049 1.06264 D6 3.08773 0.00001 0.00018 0.00090 0.00108 3.08882 D7 1.01193 0.00001 0.00002 0.00113 0.00115 1.01308 D8 -3.13112 -0.00003 0.00009 0.00052 0.00061 -3.13051 D9 -1.10554 0.00002 0.00020 0.00101 0.00121 -1.10433 D10 2.08937 0.00000 0.00006 -0.00049 -0.00042 2.08895 D11 -1.03816 0.00000 -0.00032 -0.00002 -0.00034 -1.03850 D12 -0.05303 -0.00004 -0.00022 -0.00055 -0.00077 -0.05380 D13 3.10261 -0.00004 -0.00060 -0.00008 -0.00068 3.10193 D14 -2.08252 0.00003 -0.00010 0.00010 0.00000 -2.08252 D15 1.07313 0.00003 -0.00048 0.00057 0.00009 1.07322 D16 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D17 0.01439 0.00000 -0.00039 0.00049 0.00010 0.01450 D18 -0.01439 -0.00000 0.00039 -0.00049 -0.00010 -0.01450 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -2.08937 -0.00000 -0.00006 0.00049 0.00042 -2.08895 D21 0.05303 0.00004 0.00022 0.00055 0.00077 0.05380 D22 2.08252 -0.00003 0.00010 -0.00010 -0.00000 2.08252 D23 1.03816 -0.00000 0.00032 0.00002 0.00034 1.03850 D24 -3.10261 0.00004 0.00060 0.00008 0.00068 -3.10193 D25 -1.07313 -0.00003 0.00048 -0.00057 -0.00009 -1.07322 D26 -3.10447 -0.00004 0.00013 -0.00162 -0.00149 -3.10596 D27 -1.01193 -0.00001 -0.00002 -0.00113 -0.00115 -1.01308 D28 1.07798 -0.00000 -0.00000 -0.00103 -0.00103 1.07695 D29 1.03858 0.00001 0.00006 -0.00101 -0.00095 1.03763 D30 3.13112 0.00003 -0.00009 -0.00052 -0.00061 3.13051 D31 -1.06216 0.00004 -0.00007 -0.00041 -0.00049 -1.06264 D32 -0.98700 -0.00004 -0.00005 -0.00149 -0.00154 -0.98854 D33 1.10554 -0.00002 -0.00020 -0.00101 -0.00121 1.10433 D34 -3.08773 -0.00001 -0.00018 -0.00090 -0.00108 -3.08882 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.002482 0.001800 NO RMS Displacement 0.000945 0.001200 YES Predicted change in Energy=-1.293910D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069042 0.087835 0.110498 2 6 0 -0.027687 -0.197450 1.616327 3 6 0 1.314812 -0.296259 2.281431 4 6 0 1.748475 0.483216 3.267943 5 6 0 3.090973 0.384407 3.933048 6 6 0 2.994245 0.099123 5.438876 7 1 0 3.985549 0.069237 5.897551 8 1 0 2.414118 0.872314 5.949778 9 1 0 2.504445 -0.859584 5.624173 10 1 0 3.684162 -0.394516 3.444960 11 1 0 3.635084 1.325992 3.789102 12 1 0 1.084245 1.258672 3.650560 13 1 0 1.979042 -1.071715 1.898814 14 1 0 -0.620875 0.581473 2.104414 15 1 0 -0.571797 -1.139035 1.760273 16 1 0 -0.922262 0.117720 -0.348176 17 1 0 0.558842 1.046542 -0.074798 18 1 0 0.649169 -0.685357 -0.400404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535664 0.000000 3 C 2.532276 1.501476 0.000000 4 C 3.598094 2.519106 1.329981 0.000000 5 C 4.881794 3.928332 2.519106 1.501476 0.000000 6 C 6.078532 4.881794 3.598094 2.532276 1.535664 7 H 6.987800 5.874185 4.510293 3.477170 2.181483 8 H 6.341292 5.087790 4.003849 2.790469 2.182519 9 H 6.101590 4.786746 3.592559 2.815390 2.179779 10 H 4.941699 4.142530 2.641453 2.132752 1.093994 11 H 5.270846 4.523020 3.207558 2.131002 1.096977 12 H 3.864394 2.737661 2.084583 1.090381 2.207057 13 H 2.861945 2.207057 1.090381 2.084583 2.737661 14 H 2.166879 1.093994 2.132752 2.641453 4.142530 15 H 2.153518 1.096977 2.131002 3.207558 4.523020 16 H 1.092684 2.181483 3.477170 4.510293 5.874185 17 H 1.092409 2.179779 2.815390 3.592559 4.786746 18 H 1.093340 2.182519 2.790469 4.003849 5.087790 6 7 8 9 10 6 C 0.000000 7 H 1.092684 0.000000 8 H 1.093340 1.765518 0.000000 9 H 1.092409 1.769495 1.764554 0.000000 10 H 2.166879 2.514180 3.080906 2.521307 0.000000 11 H 2.153518 2.479479 2.522916 3.069621 1.755275 12 H 2.861945 3.857627 2.684071 3.224767 3.087858 13 H 3.864394 4.617113 4.514294 3.768202 2.399292 14 H 4.941699 5.989107 4.907402 4.922699 4.613345 15 H 5.270846 6.272670 5.523873 4.946825 4.637420 16 H 6.987800 7.943428 7.166943 6.954595 5.989107 17 H 6.101590 6.954595 6.306181 6.316404 4.922699 18 H 6.341292 7.166943 6.772458 6.306181 4.907402 11 12 13 14 15 11 H 0.000000 12 H 2.555485 0.000000 13 H 3.473422 3.049587 0.000000 14 H 4.637420 2.399292 3.087858 0.000000 15 H 5.281131 3.473422 2.555485 1.755275 0.000000 16 H 6.272670 4.617113 3.857627 2.514180 2.479479 17 H 4.946825 3.768202 3.224767 2.521307 3.069621 18 H 5.523873 4.514294 2.684071 3.080906 2.522916 16 17 18 16 H 0.000000 17 H 1.769495 0.000000 18 H 1.765518 1.764554 0.000000 Stoichiometry C6H12 Framework group CI[X(C6H12)] Deg. of freedom 24 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462602 -0.005644 -2.664189 2 6 0 -1.559330 -0.290929 -1.158360 3 6 0 -0.216832 -0.389737 -0.493256 4 6 0 0.216832 0.389737 0.493256 5 6 0 1.559330 0.290929 1.158360 6 6 0 1.462602 0.005644 2.664189 7 1 0 2.453905 -0.024241 3.122863 8 1 0 0.882475 0.778835 3.175091 9 1 0 0.972801 -0.953063 2.849486 10 1 0 2.152518 -0.487994 0.670273 11 1 0 2.103440 1.232513 1.014415 12 1 0 -0.447399 1.165194 0.875873 13 1 0 0.447399 -1.165194 -0.875873 14 1 0 -2.152518 0.487994 -0.670273 15 1 0 -2.103440 -1.232513 -1.014415 16 1 0 -2.453905 0.024241 -3.122863 17 1 0 -0.972801 0.953063 -2.849486 18 1 0 -0.882475 -0.778835 -3.175091 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4512132 1.2479625 1.2142324 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 123 symmetry adapted cartesian basis functions of AG symmetry. There are 123 symmetry adapted cartesian basis functions of AU symmetry. There are 117 symmetry adapted basis functions of AG symmetry. There are 117 symmetry adapted basis functions of AU symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 226.6330198134 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+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= 234 RedAO= T EigKep= 2.15D-05 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386033/Gau-52424.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000017 -0.000063 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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) = -235.928552601 A.U. after 6 cycles NFock= 6 Conv=0.64D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010548 -0.000052236 0.000110260 2 6 0.000024022 -0.000000705 -0.000091231 3 6 0.000025482 -0.000010691 0.000012936 4 6 -0.000025482 0.000010691 -0.000012936 5 6 -0.000024022 0.000000705 0.000091231 6 6 0.000010548 0.000052236 -0.000110260 7 1 0.000004799 -0.000010996 0.000020958 8 1 0.000001853 -0.000010332 0.000018774 9 1 -0.000005020 -0.000015975 0.000008842 10 1 0.000018188 -0.000010207 -0.000005538 11 1 0.000011806 -0.000004911 -0.000009626 12 1 0.000012825 -0.000017517 -0.000008081 13 1 -0.000012825 0.000017517 0.000008081 14 1 -0.000018188 0.000010207 0.000005538 15 1 -0.000011806 0.000004911 0.000009626 16 1 -0.000004799 0.000010996 -0.000020958 17 1 0.000005020 0.000015975 -0.000008842 18 1 -0.000001853 0.000010332 -0.000018774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110260 RMS 0.000031909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063890 RMS 0.000014439 Search for a local minimum. Step number 10 out of a maximum of 91 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 7 8 9 10 DE= -1.40D-06 DEPred=-1.29D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.06D-03 DXNew= 2.4000D+00 1.8166D-02 Trust test= 1.08D+00 RLast= 6.06D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00246 0.00352 0.00354 0.00576 0.01547 Eigenvalues --- 0.01632 0.02933 0.03960 0.04026 0.05259 Eigenvalues --- 0.05404 0.05477 0.05497 0.05516 0.05546 Eigenvalues --- 0.08426 0.09408 0.12611 0.12880 0.14730 Eigenvalues --- 0.15717 0.15975 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16726 0.20318 0.21943 0.22000 Eigenvalues --- 0.22242 0.26845 0.29320 0.30918 0.32453 Eigenvalues --- 0.33219 0.33683 0.33804 0.33993 0.34180 Eigenvalues --- 0.34204 0.34435 0.34552 0.34570 0.34583 Eigenvalues --- 0.34682 0.37644 0.59507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-9.98431615D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17778 -0.17984 -0.00110 0.00316 Iteration 1 RMS(Cart)= 0.00016501 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 5.01D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90198 -0.00006 -0.00012 -0.00016 -0.00028 2.90171 R2 2.06487 0.00001 0.00002 0.00002 0.00004 2.06492 R3 2.06435 0.00002 0.00006 0.00001 0.00006 2.06442 R4 2.06611 0.00000 -0.00004 0.00004 -0.00000 2.06611 R5 2.83738 0.00002 -0.00014 0.00020 0.00007 2.83745 R6 2.06735 0.00002 0.00010 -0.00003 0.00007 2.06742 R7 2.07299 0.00000 -0.00003 0.00004 0.00000 2.07299 R8 2.51330 -0.00001 0.00004 -0.00004 0.00000 2.51330 R9 2.06052 -0.00002 -0.00009 -0.00001 -0.00010 2.06042 R10 2.83738 0.00002 -0.00014 0.00020 0.00007 2.83745 R11 2.06052 -0.00002 -0.00009 -0.00001 -0.00010 2.06042 R12 2.90198 -0.00006 -0.00012 -0.00016 -0.00028 2.90171 R13 2.06735 0.00002 0.00010 -0.00003 0.00007 2.06742 R14 2.07299 0.00000 -0.00003 0.00004 0.00000 2.07299 R15 2.06487 0.00001 0.00002 0.00002 0.00004 2.06492 R16 2.06611 0.00000 -0.00004 0.00004 -0.00000 2.06611 R17 2.06435 0.00002 0.00006 0.00001 0.00006 2.06442 A1 1.93858 0.00002 0.00003 0.00012 0.00015 1.93873 A2 1.93650 -0.00000 -0.00002 -0.00002 -0.00004 1.93646 A3 1.93934 0.00003 0.00018 0.00006 0.00024 1.93958 A4 1.88763 -0.00001 -0.00009 -0.00009 -0.00017 1.88746 A5 1.88027 -0.00002 -0.00004 -0.00004 -0.00008 1.88019 A6 1.87912 -0.00001 -0.00007 -0.00004 -0.00011 1.87901 A7 1.97172 0.00001 -0.00001 0.00007 0.00007 1.97179 A8 1.91704 -0.00001 0.00009 -0.00013 -0.00004 1.91700 A9 1.89586 0.00001 0.00010 -0.00000 0.00010 1.89596 A10 1.91138 0.00000 -0.00013 0.00008 -0.00005 1.91133 A11 1.90591 -0.00000 -0.00004 0.00009 0.00005 1.90596 A12 1.85839 -0.00001 -0.00002 -0.00012 -0.00014 1.85826 A13 2.19142 0.00000 -0.00006 0.00006 -0.00001 2.19142 A14 2.02199 -0.00000 -0.00009 0.00008 -0.00001 2.02197 A15 2.06969 -0.00000 0.00015 -0.00013 0.00002 2.06971 A16 2.19142 0.00000 -0.00006 0.00006 -0.00001 2.19142 A17 2.06969 -0.00000 0.00015 -0.00013 0.00002 2.06971 A18 2.02199 -0.00000 -0.00009 0.00008 -0.00001 2.02197 A19 1.97172 0.00001 -0.00001 0.00007 0.00007 1.97179 A20 1.91138 0.00000 -0.00013 0.00008 -0.00005 1.91133 A21 1.90591 -0.00000 -0.00004 0.00009 0.00005 1.90596 A22 1.91704 -0.00001 0.00009 -0.00013 -0.00004 1.91700 A23 1.89586 0.00001 0.00010 -0.00000 0.00010 1.89596 A24 1.85839 -0.00001 -0.00002 -0.00012 -0.00014 1.85826 A25 1.93858 0.00002 0.00003 0.00012 0.00015 1.93873 A26 1.93934 0.00003 0.00018 0.00006 0.00024 1.93958 A27 1.93650 -0.00000 -0.00002 -0.00002 -0.00004 1.93646 A28 1.88027 -0.00002 -0.00004 -0.00004 -0.00008 1.88019 A29 1.88763 -0.00001 -0.00009 -0.00009 -0.00017 1.88746 A30 1.87912 -0.00001 -0.00007 -0.00004 -0.00011 1.87901 D1 3.10596 0.00001 0.00029 0.00011 0.00040 3.10636 D2 -1.03763 0.00001 0.00019 0.00016 0.00036 -1.03727 D3 0.98854 0.00000 0.00028 -0.00005 0.00023 0.98877 D4 -1.07695 0.00000 0.00019 0.00007 0.00026 -1.07670 D5 1.06264 0.00000 0.00009 0.00012 0.00021 1.06285 D6 3.08882 -0.00001 0.00017 -0.00009 0.00008 3.08889 D7 1.01308 -0.00000 0.00020 0.00004 0.00025 1.01333 D8 -3.13051 0.00000 0.00010 0.00009 0.00020 -3.13031 D9 -1.10433 -0.00001 0.00019 -0.00012 0.00007 -1.10427 D10 2.08895 -0.00001 0.00009 -0.00002 0.00007 2.08902 D11 -1.03850 -0.00000 0.00017 -0.00010 0.00007 -1.03843 D12 -0.05380 -0.00000 0.00007 0.00004 0.00011 -0.05370 D13 3.10193 -0.00000 0.00015 -0.00004 0.00011 3.10205 D14 -2.08252 0.00000 0.00019 0.00009 0.00028 -2.08224 D15 1.07322 0.00001 0.00027 0.00001 0.00028 1.07350 D16 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D17 0.01450 0.00000 0.00009 -0.00008 0.00001 0.01450 D18 -0.01450 -0.00000 -0.00009 0.00008 -0.00001 -0.01450 D19 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D20 -2.08895 0.00001 -0.00009 0.00002 -0.00007 -2.08902 D21 0.05380 0.00000 -0.00007 -0.00004 -0.00011 0.05370 D22 2.08252 -0.00000 -0.00019 -0.00009 -0.00028 2.08224 D23 1.03850 0.00000 -0.00017 0.00010 -0.00007 1.03843 D24 -3.10193 0.00000 -0.00015 0.00004 -0.00011 -3.10205 D25 -1.07322 -0.00001 -0.00027 -0.00001 -0.00028 -1.07350 D26 -3.10596 -0.00001 -0.00029 -0.00011 -0.00040 -3.10636 D27 -1.01308 0.00000 -0.00020 -0.00004 -0.00025 -1.01333 D28 1.07695 -0.00000 -0.00019 -0.00007 -0.00026 1.07670 D29 1.03763 -0.00001 -0.00019 -0.00016 -0.00036 1.03727 D30 3.13051 -0.00000 -0.00010 -0.00009 -0.00020 3.13031 D31 -1.06264 -0.00000 -0.00009 -0.00012 -0.00021 -1.06285 D32 -0.98854 -0.00000 -0.00028 0.00005 -0.00023 -0.98877 D33 1.10433 0.00001 -0.00019 0.00012 -0.00007 1.10427 D34 -3.08882 0.00001 -0.00017 0.00009 -0.00008 -3.08889 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000459 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-4.992271D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5357 -DE/DX = -0.0001 ! ! R2 R(1,16) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0924 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5015 -DE/DX = 0.0 ! ! R6 R(2,14) 1.094 -DE/DX = 0.0 ! ! R7 R(2,15) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.33 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0904 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5015 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5357 -DE/DX = -0.0001 ! ! R13 R(5,10) 1.094 -DE/DX = 0.0 ! ! R14 R(5,11) 1.097 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0927 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0933 -DE/DX = 0.0 ! ! R17 R(6,9) 1.0924 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.0726 -DE/DX = 0.0 ! ! A2 A(2,1,17) 110.9531 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.1157 -DE/DX = 0.0 ! ! A4 A(16,1,17) 108.1534 -DE/DX = 0.0 ! ! A5 A(16,1,18) 107.7318 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.6657 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.9712 -DE/DX = 0.0 ! ! A8 A(1,2,14) 109.8383 -DE/DX = 0.0 ! ! A9 A(1,2,15) 108.6249 -DE/DX = 0.0 ! ! A10 A(3,2,14) 109.5139 -DE/DX = 0.0 ! ! A11 A(3,2,15) 109.2007 -DE/DX = 0.0 ! ! A12 A(14,2,15) 106.4782 -DE/DX = 0.0 ! ! A13 A(2,3,4) 125.5593 -DE/DX = 0.0 ! ! A14 A(2,3,13) 115.8512 -DE/DX = 0.0 ! ! A15 A(4,3,13) 118.5847 -DE/DX = 0.0 ! ! A16 A(3,4,5) 125.5593 -DE/DX = 0.0 ! ! A17 A(3,4,12) 118.5847 -DE/DX = 0.0 ! ! A18 A(5,4,12) 115.8512 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.9712 -DE/DX = 0.0 ! ! A20 A(4,5,10) 109.5139 -DE/DX = 0.0 ! ! A21 A(4,5,11) 109.2007 -DE/DX = 0.0 ! ! A22 A(6,5,10) 109.8383 -DE/DX = 0.0 ! ! A23 A(6,5,11) 108.6249 -DE/DX = 0.0 ! ! A24 A(10,5,11) 106.4782 -DE/DX = 0.0 ! ! A25 A(5,6,7) 111.0726 -DE/DX = 0.0 ! ! A26 A(5,6,8) 111.1157 -DE/DX = 0.0 ! ! A27 A(5,6,9) 110.9531 -DE/DX = 0.0 ! ! A28 A(7,6,8) 107.7318 -DE/DX = 0.0 ! ! A29 A(7,6,9) 108.1534 -DE/DX = 0.0 ! ! A30 A(8,6,9) 107.6657 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 177.9583 -DE/DX = 0.0 ! ! D2 D(16,1,2,14) -59.4518 -DE/DX = 0.0 ! ! D3 D(16,1,2,15) 56.6393 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) -61.7049 -DE/DX = 0.0 ! ! D5 D(17,1,2,14) 60.885 -DE/DX = 0.0 ! ! D6 D(17,1,2,15) 176.9761 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) 58.0453 -DE/DX = 0.0 ! ! D8 D(18,1,2,14) -179.3648 -DE/DX = 0.0 ! ! D9 D(18,1,2,15) -63.2737 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 119.688 -DE/DX = 0.0 ! ! D11 D(1,2,3,13) -59.5017 -DE/DX = 0.0 ! ! D12 D(14,2,3,4) -3.0828 -DE/DX = 0.0 ! ! D13 D(14,2,3,13) 177.7276 -DE/DX = 0.0 ! ! D14 D(15,2,3,4) -119.3194 -DE/DX = 0.0 ! ! D15 D(15,2,3,13) 61.4909 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) -180.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,12) 0.8305 -DE/DX = 0.0 ! ! D18 D(13,3,4,5) -0.8305 -DE/DX = 0.0 ! ! D19 D(13,3,4,12) 180.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -119.688 -DE/DX = 0.0 ! ! D21 D(3,4,5,10) 3.0828 -DE/DX = 0.0 ! ! D22 D(3,4,5,11) 119.3194 -DE/DX = 0.0 ! ! D23 D(12,4,5,6) 59.5017 -DE/DX = 0.0 ! ! D24 D(12,4,5,10) -177.7276 -DE/DX = 0.0 ! ! D25 D(12,4,5,11) -61.4909 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -177.9583 -DE/DX = 0.0 ! ! D27 D(4,5,6,8) -58.0453 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) 61.7049 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) 59.4518 -DE/DX = 0.0 ! ! D30 D(10,5,6,8) 179.3648 -DE/DX = 0.0 ! ! D31 D(10,5,6,9) -60.885 -DE/DX = 0.0 ! ! D32 D(11,5,6,7) -56.6393 -DE/DX = 0.0 ! ! D33 D(11,5,6,8) 63.2737 -DE/DX = 0.0 ! ! D34 D(11,5,6,9) -176.9761 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069042 0.087835 0.110498 2 6 0 -0.027687 -0.197450 1.616327 3 6 0 1.314812 -0.296259 2.281431 4 6 0 1.748475 0.483216 3.267943 5 6 0 3.090973 0.384407 3.933048 6 6 0 2.994245 0.099123 5.438876 7 1 0 3.985549 0.069237 5.897551 8 1 0 2.414118 0.872314 5.949778 9 1 0 2.504445 -0.859584 5.624173 10 1 0 3.684162 -0.394516 3.444960 11 1 0 3.635084 1.325992 3.789102 12 1 0 1.084245 1.258672 3.650560 13 1 0 1.979042 -1.071715 1.898814 14 1 0 -0.620875 0.581473 2.104414 15 1 0 -0.571797 -1.139035 1.760273 16 1 0 -0.922262 0.117720 -0.348176 17 1 0 0.558842 1.046542 -0.074798 18 1 0 0.649169 -0.685357 -0.400404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535664 0.000000 3 C 2.532276 1.501476 0.000000 4 C 3.598094 2.519106 1.329981 0.000000 5 C 4.881794 3.928332 2.519106 1.501476 0.000000 6 C 6.078532 4.881794 3.598094 2.532276 1.535664 7 H 6.987800 5.874185 4.510293 3.477170 2.181483 8 H 6.341292 5.087790 4.003849 2.790469 2.182519 9 H 6.101590 4.786746 3.592559 2.815390 2.179779 10 H 4.941699 4.142530 2.641453 2.132752 1.093994 11 H 5.270846 4.523020 3.207558 2.131002 1.096977 12 H 3.864394 2.737661 2.084583 1.090381 2.207057 13 H 2.861945 2.207057 1.090381 2.084583 2.737661 14 H 2.166879 1.093994 2.132752 2.641453 4.142530 15 H 2.153518 1.096977 2.131002 3.207558 4.523020 16 H 1.092684 2.181483 3.477170 4.510293 5.874185 17 H 1.092409 2.179779 2.815390 3.592559 4.786746 18 H 1.093340 2.182519 2.790469 4.003849 5.087790 6 7 8 9 10 6 C 0.000000 7 H 1.092684 0.000000 8 H 1.093340 1.765518 0.000000 9 H 1.092409 1.769495 1.764554 0.000000 10 H 2.166879 2.514180 3.080906 2.521307 0.000000 11 H 2.153518 2.479479 2.522916 3.069621 1.755275 12 H 2.861945 3.857627 2.684071 3.224767 3.087858 13 H 3.864394 4.617113 4.514294 3.768202 2.399292 14 H 4.941699 5.989107 4.907402 4.922699 4.613345 15 H 5.270846 6.272670 5.523873 4.946825 4.637420 16 H 6.987800 7.943428 7.166943 6.954595 5.989107 17 H 6.101590 6.954595 6.306181 6.316404 4.922699 18 H 6.341292 7.166943 6.772458 6.306181 4.907402 11 12 13 14 15 11 H 0.000000 12 H 2.555485 0.000000 13 H 3.473422 3.049587 0.000000 14 H 4.637420 2.399292 3.087858 0.000000 15 H 5.281131 3.473422 2.555485 1.755275 0.000000 16 H 6.272670 4.617113 3.857627 2.514180 2.479479 17 H 4.946825 3.768202 3.224767 2.521307 3.069621 18 H 5.523873 4.514294 2.684071 3.080906 2.522916 16 17 18 16 H 0.000000 17 H 1.769495 0.000000 18 H 1.765518 1.764554 0.000000 Stoichiometry C6H12 Framework group CI[X(C6H12)] Deg. of freedom 24 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462602 -0.005644 -2.664189 2 6 0 -1.559330 -0.290929 -1.158360 3 6 0 -0.216832 -0.389737 -0.493256 4 6 0 0.216832 0.389737 0.493256 5 6 0 1.559330 0.290929 1.158360 6 6 0 1.462602 0.005644 2.664189 7 1 0 2.453905 -0.024241 3.122863 8 1 0 0.882475 0.778835 3.175091 9 1 0 0.972801 -0.953063 2.849486 10 1 0 2.152518 -0.487994 0.670273 11 1 0 2.103440 1.232513 1.014415 12 1 0 -0.447399 1.165194 0.875873 13 1 0 0.447399 -1.165194 -0.875873 14 1 0 -2.152518 0.487994 -0.670273 15 1 0 -2.103440 -1.232513 -1.014415 16 1 0 -2.453905 0.024241 -3.122863 17 1 0 -0.972801 0.953063 -2.849486 18 1 0 -0.882475 -0.778835 -3.175091 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4512132 1.2479625 1.2142324 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.16867 -10.16867 -10.16363 -10.16274 -10.15858 Alpha occ. eigenvalues -- -10.15858 -0.81111 -0.77190 -0.71433 -0.64059 Alpha occ. eigenvalues -- -0.59449 -0.54999 -0.46424 -0.46178 -0.43057 Alpha occ. eigenvalues -- -0.42292 -0.39540 -0.38162 -0.36938 -0.36445 Alpha occ. eigenvalues -- -0.34270 -0.34016 -0.32639 -0.24731 Alpha virt. eigenvalues -- 0.00054 0.01528 0.01556 0.02367 0.03121 Alpha virt. eigenvalues -- 0.03960 0.05030 0.05436 0.06507 0.06892 Alpha virt. eigenvalues -- 0.07531 0.08034 0.08551 0.08955 0.09578 Alpha virt. eigenvalues -- 0.10580 0.11387 0.12540 0.14269 0.15054 Alpha virt. eigenvalues -- 0.15269 0.16245 0.17125 0.17708 0.18213 Alpha virt. eigenvalues -- 0.19287 0.19563 0.20802 0.21423 0.22510 Alpha virt. eigenvalues -- 0.22883 0.23503 0.24128 0.24573 0.25547 Alpha virt. eigenvalues -- 0.25677 0.26171 0.27526 0.30900 0.31252 Alpha virt. eigenvalues -- 0.33023 0.39771 0.39820 0.41540 0.41873 Alpha virt. eigenvalues -- 0.42397 0.44161 0.45868 0.46981 0.47610 Alpha virt. eigenvalues -- 0.50486 0.52412 0.54126 0.54604 0.55606 Alpha virt. eigenvalues -- 0.56125 0.59072 0.59237 0.61079 0.61205 Alpha virt. eigenvalues -- 0.61753 0.62876 0.64680 0.65128 0.66027 Alpha virt. eigenvalues -- 0.66221 0.67659 0.69624 0.71770 0.72049 Alpha virt. eigenvalues -- 0.72965 0.73380 0.74504 0.76391 0.78704 Alpha virt. eigenvalues -- 0.79463 0.81516 0.84375 0.86415 0.88443 Alpha virt. eigenvalues -- 0.90233 0.91229 0.93344 0.94247 0.98649 Alpha virt. eigenvalues -- 0.99628 1.02101 1.06126 1.07373 1.08879 Alpha virt. eigenvalues -- 1.09528 1.18267 1.20756 1.21753 1.23612 Alpha virt. eigenvalues -- 1.25083 1.25681 1.27574 1.30736 1.32152 Alpha virt. eigenvalues -- 1.33676 1.34509 1.39124 1.40812 1.47188 Alpha virt. eigenvalues -- 1.47278 1.51549 1.52325 1.55355 1.61096 Alpha virt. eigenvalues -- 1.70220 1.72526 1.73342 1.75752 1.76549 Alpha virt. eigenvalues -- 1.81828 1.82314 1.82890 1.91636 1.95670 Alpha virt. eigenvalues -- 1.96829 2.04418 2.07213 2.11865 2.15409 Alpha virt. eigenvalues -- 2.17289 2.17466 2.21222 2.21648 2.25985 Alpha virt. eigenvalues -- 2.29601 2.31006 2.33148 2.34920 2.35735 Alpha virt. eigenvalues -- 2.36947 2.37415 2.42064 2.42498 2.43432 Alpha virt. eigenvalues -- 2.47336 2.52184 2.52646 2.58221 2.63741 Alpha virt. eigenvalues -- 2.66283 2.67607 2.67868 2.68912 2.72959 Alpha virt. eigenvalues -- 2.76321 2.79172 2.80502 2.84018 2.86105 Alpha virt. eigenvalues -- 2.89284 2.94880 2.99152 3.07591 3.08477 Alpha virt. eigenvalues -- 3.17583 3.20042 3.22437 3.23602 3.25402 Alpha virt. eigenvalues -- 3.26536 3.28510 3.29344 3.36425 3.37612 Alpha virt. eigenvalues -- 3.37794 3.41320 3.42600 3.44284 3.45333 Alpha virt. eigenvalues -- 3.45702 3.47612 3.48213 3.49868 3.54252 Alpha virt. eigenvalues -- 3.57459 3.59153 3.60302 3.60631 3.62219 Alpha virt. eigenvalues -- 3.69442 3.71730 3.79517 3.80542 3.81099 Alpha virt. eigenvalues -- 3.89723 3.90010 4.03104 4.22202 4.23120 Alpha virt. eigenvalues -- 4.23765 4.23963 4.26675 4.30823 4.40448 Alpha virt. eigenvalues -- 4.43339 4.46343 4.52853 4.93355 23.76637 Alpha virt. eigenvalues -- 23.91905 23.94564 24.02210 24.02251 24.21876 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.089807 0.195316 -0.031301 0.011951 0.004294 -0.002302 2 C 0.195316 5.125787 0.145564 0.068523 -0.046637 0.004294 3 C -0.031301 0.145564 5.028463 0.540921 0.068523 0.011951 4 C 0.011951 0.068523 0.540921 5.028463 0.145564 -0.031301 5 C 0.004294 -0.046637 0.068523 0.145564 5.125787 0.195316 6 C -0.002302 0.004294 0.011951 -0.031301 0.195316 5.089807 7 H -0.000021 0.000365 -0.006100 0.032234 -0.038525 0.389971 8 H 0.000125 -0.001268 0.006394 -0.022624 -0.048459 0.436430 9 H -0.000008 0.000455 0.008037 -0.018079 -0.042353 0.425694 10 H 0.001833 -0.002672 0.016034 -0.096963 0.425879 -0.013376 11 H 0.000632 0.000581 -0.001994 -0.057397 0.454077 -0.068504 12 H 0.003741 -0.021713 -0.033162 0.381363 -0.038631 0.005499 13 H 0.005499 -0.038631 0.381363 -0.033162 -0.021713 0.003741 14 H -0.013376 0.425879 -0.096963 0.016034 -0.002672 0.001833 15 H -0.068504 0.454077 -0.057397 -0.001994 0.000581 0.000632 16 H 0.389971 -0.038525 0.032234 -0.006100 0.000365 -0.000021 17 H 0.425694 -0.042353 -0.018079 0.008037 0.000455 -0.000008 18 H 0.436430 -0.048459 -0.022624 0.006394 -0.001268 0.000125 7 8 9 10 11 12 1 C -0.000021 0.000125 -0.000008 0.001833 0.000632 0.003741 2 C 0.000365 -0.001268 0.000455 -0.002672 0.000581 -0.021713 3 C -0.006100 0.006394 0.008037 0.016034 -0.001994 -0.033162 4 C 0.032234 -0.022624 -0.018079 -0.096963 -0.057397 0.381363 5 C -0.038525 -0.048459 -0.042353 0.425879 0.454077 -0.038631 6 C 0.389971 0.436430 0.425694 -0.013376 -0.068504 0.005499 7 H 0.580763 -0.030135 -0.029195 -0.005476 -0.005073 -0.000456 8 H -0.030135 0.575881 -0.033100 0.007492 -0.005980 0.003298 9 H -0.029195 -0.033100 0.568344 -0.006321 0.008115 0.000217 10 H -0.005476 0.007492 -0.006321 0.609401 -0.039688 0.007678 11 H -0.005073 -0.005980 0.008115 -0.039688 0.612902 -0.003619 12 H -0.000456 0.003298 0.000217 0.007678 -0.003619 0.611540 13 H -0.000057 0.000060 0.000103 0.007964 0.000188 0.009438 14 H 0.000001 0.000000 -0.000009 0.000090 0.000000 0.007964 15 H -0.000004 -0.000001 -0.000018 0.000000 -0.000054 0.000188 16 H 0.000000 -0.000000 -0.000000 0.000001 -0.000004 -0.000057 17 H -0.000000 -0.000000 -0.000000 -0.000009 -0.000018 0.000103 18 H -0.000000 -0.000000 -0.000000 0.000000 -0.000001 0.000060 13 14 15 16 17 18 1 C 0.005499 -0.013376 -0.068504 0.389971 0.425694 0.436430 2 C -0.038631 0.425879 0.454077 -0.038525 -0.042353 -0.048459 3 C 0.381363 -0.096963 -0.057397 0.032234 -0.018079 -0.022624 4 C -0.033162 0.016034 -0.001994 -0.006100 0.008037 0.006394 5 C -0.021713 -0.002672 0.000581 0.000365 0.000455 -0.001268 6 C 0.003741 0.001833 0.000632 -0.000021 -0.000008 0.000125 7 H -0.000057 0.000001 -0.000004 0.000000 -0.000000 -0.000000 8 H 0.000060 0.000000 -0.000001 -0.000000 -0.000000 -0.000000 9 H 0.000103 -0.000009 -0.000018 -0.000000 -0.000000 -0.000000 10 H 0.007964 0.000090 0.000000 0.000001 -0.000009 0.000000 11 H 0.000188 0.000000 -0.000054 -0.000004 -0.000018 -0.000001 12 H 0.009438 0.007964 0.000188 -0.000057 0.000103 0.000060 13 H 0.611540 0.007678 -0.003619 -0.000456 0.000217 0.003298 14 H 0.007678 0.609401 -0.039688 -0.005476 -0.006321 0.007492 15 H -0.003619 -0.039688 0.612902 -0.005073 0.008115 -0.005980 16 H -0.000456 -0.005476 -0.005073 0.580763 -0.029195 -0.030135 17 H 0.000217 -0.006321 0.008115 -0.029195 0.568344 -0.033100 18 H 0.003298 0.007492 -0.005980 -0.030135 -0.033100 0.575881 Mulliken charges: 1 1 C -0.449781 2 C -0.180582 3 C 0.028135 4 C 0.028135 5 C -0.180582 6 C -0.449781 7 H 0.111708 8 H 0.111887 9 H 0.118118 10 H 0.088131 11 H 0.105836 12 H 0.066549 13 H 0.066549 14 H 0.088131 15 H 0.105836 16 H 0.111708 17 H 0.118118 18 H 0.111887 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.108069 2 C 0.013385 3 C 0.094684 4 C 0.094684 5 C 0.013385 6 C -0.108069 Electronic spatial extent (au): = 1040.3128 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6925 YY= -40.0594 ZZ= -41.3005 XY= -0.4441 XZ= 0.8679 YZ= 1.3795 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6583 YY= 0.2914 ZZ= -0.9497 XY= -0.4441 XZ= 0.8679 YZ= 1.3795 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= -0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -488.1855 YYYY= -103.0150 ZZZZ= -908.5944 XXXY= -20.5422 XXXZ= -251.6018 YYYX= -19.5553 YYYZ= -22.6831 ZZZX= -264.7040 ZZZY= -20.3136 XXYY= -98.3975 XXZZ= -227.0916 YYZZ= -161.9346 XXYZ= -6.8393 YYXZ= -88.0245 ZZXY= -7.2294 N-N= 2.266330198134D+02 E-N=-9.990551264112D+02 KE= 2.347438208274D+02 Symmetry AG KE= 1.180112733771D+02 Symmetry AU KE= 1.167325474503D+02 B after Tr= 0.045212 0.053579 -0.026228 Rot= 0.999881 0.002791 0.004712 0.014436 Ang= 1.77 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 H,6,B6,5,A5,4,D4,0 H,6,B7,5,A6,4,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,6,A8,7,D7,0 H,5,B10,6,A9,7,D8,0 H,4,B11,5,A10,6,D9,0 H,3,B12,2,A11,1,D10,0 H,2,B13,1,A12,3,D11,0 H,2,B14,1,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.53566405 B2=1.50147553 B3=1.32998135 B4=1.50147553 B5=1.53566405 B6=1.09268374 B7=1.09334009 B8=1.09240947 B9=1.0939937 B10=1.09697695 B11=1.09038097 B12=1.09038097 B13=1.0939937 B14=1.09697695 B15=1.09268374 B16=1.09240947 B17=1.09334009 A1=112.97115119 A2=125.55927393 A3=125.55927393 A4=112.97115119 A5=111.07257809 A6=111.11573237 A7=110.95309978 A8=109.83833798 A9=108.62487748 A10=115.85123582 A11=115.85123582 A12=109.83833798 A13=108.62487748 A14=111.07257809 A15=110.95309978 A16=111.11573237 D1=119.68796518 D2=180. D3=-119.68796518 D4=-177.95829931 D5=-58.04529799 D6=61.70494211 D7=59.45177302 D8=-56.63932912 D9=59.50165906 D10=-59.50165906 D11=122.58992768 D12=-121.31897019 D13=177.95829931 D14=-61.70494211 D15=58.04529799 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C6H12\ESSELMAN\18-Jun-2 026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C6H12 E-3-hexene Ci\\0,1\C,0.0 690417736,0.0878345086,0.1104980947\C,-0.0276866499,-0.1974499815,1.61 63269208\C,1.314811678,-0.29625871,2.2814312989\C,1.7484751694,0.48321 59173,3.2679431709\C,3.0909734973,0.3844071888,3.9330475489\C,2.994245 0738,0.0991226987,5.4388763751\H,3.985548525,0.0692372082,5.8975506403 \H,2.414118142,0.8723139592,5.9497781037\H,2.5044445591,-0.8595843224, 5.624172781\H,3.6841616835,-0.3945156127,3.4449602057\H,3.6350837036,1 .3259920849,3.7891017455\H,1.084244859,1.2586724652,3.6505603406\H,1.9 790419883,-1.0717152579,1.8988141292\H,-0.6208748362,0.5814728199,2.10 44142641\H,-0.5717968563,-1.1390348776,1.7602727242\H,-0.9222616776,0. 1177199991,-0.3481761705\H,0.5588422882,1.0465415297,-0.0747983112\H,0 .6491687053,-0.685356752,-0.400403634\\Version=ES64L-G16RevC.01\State= 1-AG\HF=-235.9285526\RMSD=6.392e-09\RMSF=3.191e-05\Dipole=0.,0.,0.\Qua drupole=0.489448,0.2166297,-0.7060778,-0.3301474,0.6452786,1.0256321\P G=CI [X(C6H12)]\\@ The archive entry for this job was punched. YOU SHOULDN'T LET PEOPLE DRIVE YOU CRAZY WHEN YOU KNOW IT'S WITHIN WALKING DISTANCE. Job cpu time: 0 days 0 hours 18 minutes 28.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 12.6 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 18 07:29:51 2026. 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-1704971/386033/Gau-52424.chk" ------------------- C6H12 E-3-hexene Ci ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0690417736,0.0878345086,0.1104980947 C,0,-0.0276866499,-0.1974499815,1.6163269208 C,0,1.314811678,-0.29625871,2.2814312989 C,0,1.7484751694,0.4832159173,3.2679431709 C,0,3.0909734973,0.3844071888,3.9330475489 C,0,2.9942450738,0.0991226987,5.4388763751 H,0,3.985548525,0.0692372082,5.8975506403 H,0,2.414118142,0.8723139592,5.9497781037 H,0,2.5044445591,-0.8595843224,5.624172781 H,0,3.6841616835,-0.3945156127,3.4449602057 H,0,3.6350837036,1.3259920849,3.7891017455 H,0,1.084244859,1.2586724652,3.6505603406 H,0,1.9790419883,-1.0717152579,1.8988141292 H,0,-0.6208748362,0.5814728199,2.1044142641 H,0,-0.5717968563,-1.1390348776,1.7602727242 H,0,-0.9222616776,0.1177199991,-0.3481761705 H,0,0.5588422882,1.0465415297,-0.0747983112 H,0,0.6491687053,-0.685356752,-0.400403634 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5357 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.0927 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0924 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0933 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5015 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.094 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.097 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.33 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5015 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5357 calculate D2E/DX2 analytically ! ! R13 R(5,10) 1.094 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.097 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.0927 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0933 calculate D2E/DX2 analytically ! ! R17 R(6,9) 1.0924 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 111.0726 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 110.9531 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 111.1157 calculate D2E/DX2 analytically ! ! A4 A(16,1,17) 108.1534 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 107.7318 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 107.6657 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.9712 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 109.8383 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 108.6249 calculate D2E/DX2 analytically ! ! A10 A(3,2,14) 109.5139 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 109.2007 calculate D2E/DX2 analytically ! ! A12 A(14,2,15) 106.4782 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 125.5593 calculate D2E/DX2 analytically ! ! A14 A(2,3,13) 115.8512 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 118.5847 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 125.5593 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 118.5847 calculate D2E/DX2 analytically ! ! A18 A(5,4,12) 115.8512 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.9712 calculate D2E/DX2 analytically ! ! A20 A(4,5,10) 109.5139 calculate D2E/DX2 analytically ! ! A21 A(4,5,11) 109.2007 calculate D2E/DX2 analytically ! ! A22 A(6,5,10) 109.8383 calculate D2E/DX2 analytically ! ! A23 A(6,5,11) 108.6249 calculate D2E/DX2 analytically ! ! A24 A(10,5,11) 106.4782 calculate D2E/DX2 analytically ! ! A25 A(5,6,7) 111.0726 calculate D2E/DX2 analytically ! ! A26 A(5,6,8) 111.1157 calculate D2E/DX2 analytically ! ! A27 A(5,6,9) 110.9531 calculate D2E/DX2 analytically ! ! A28 A(7,6,8) 107.7318 calculate D2E/DX2 analytically ! ! A29 A(7,6,9) 108.1534 calculate D2E/DX2 analytically ! ! A30 A(8,6,9) 107.6657 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 177.9583 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,14) -59.4518 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,15) 56.6393 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,3) -61.7049 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,14) 60.885 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,15) 176.9761 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,3) 58.0453 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,14) -179.3648 calculate D2E/DX2 analytically ! ! D9 D(18,1,2,15) -63.2737 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 119.688 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,13) -59.5017 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,4) -3.0828 calculate D2E/DX2 analytically ! ! D13 D(14,2,3,13) 177.7276 calculate D2E/DX2 analytically ! ! D14 D(15,2,3,4) -119.3194 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,13) 61.4909 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,5) -180.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,12) 0.8305 calculate D2E/DX2 analytically ! ! D18 D(13,3,4,5) -0.8305 calculate D2E/DX2 analytically ! ! D19 D(13,3,4,12) 180.0 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) -119.688 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,10) 3.0828 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,11) 119.3194 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,6) 59.5017 calculate D2E/DX2 analytically ! ! D24 D(12,4,5,10) -177.7276 calculate D2E/DX2 analytically ! ! D25 D(12,4,5,11) -61.4909 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) -177.9583 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,8) -58.0453 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,9) 61.7049 calculate D2E/DX2 analytically ! ! D29 D(10,5,6,7) 59.4518 calculate D2E/DX2 analytically ! ! D30 D(10,5,6,8) 179.3648 calculate D2E/DX2 analytically ! ! D31 D(10,5,6,9) -60.885 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,7) -56.6393 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,8) 63.2737 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,9) -176.9761 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 0.069042 0.087835 0.110498 2 6 0 -0.027687 -0.197450 1.616327 3 6 0 1.314812 -0.296259 2.281431 4 6 0 1.748475 0.483216 3.267943 5 6 0 3.090973 0.384407 3.933048 6 6 0 2.994245 0.099123 5.438876 7 1 0 3.985549 0.069237 5.897551 8 1 0 2.414118 0.872314 5.949778 9 1 0 2.504445 -0.859584 5.624173 10 1 0 3.684162 -0.394516 3.444960 11 1 0 3.635084 1.325992 3.789102 12 1 0 1.084245 1.258672 3.650560 13 1 0 1.979042 -1.071715 1.898814 14 1 0 -0.620875 0.581473 2.104414 15 1 0 -0.571797 -1.139035 1.760273 16 1 0 -0.922262 0.117720 -0.348176 17 1 0 0.558842 1.046542 -0.074798 18 1 0 0.649169 -0.685357 -0.400404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535664 0.000000 3 C 2.532276 1.501476 0.000000 4 C 3.598094 2.519106 1.329981 0.000000 5 C 4.881794 3.928332 2.519106 1.501476 0.000000 6 C 6.078532 4.881794 3.598094 2.532276 1.535664 7 H 6.987800 5.874185 4.510293 3.477170 2.181483 8 H 6.341292 5.087790 4.003849 2.790469 2.182519 9 H 6.101590 4.786746 3.592559 2.815390 2.179779 10 H 4.941699 4.142530 2.641453 2.132752 1.093994 11 H 5.270846 4.523020 3.207558 2.131002 1.096977 12 H 3.864394 2.737661 2.084583 1.090381 2.207057 13 H 2.861945 2.207057 1.090381 2.084583 2.737661 14 H 2.166879 1.093994 2.132752 2.641453 4.142530 15 H 2.153518 1.096977 2.131002 3.207558 4.523020 16 H 1.092684 2.181483 3.477170 4.510293 5.874185 17 H 1.092409 2.179779 2.815390 3.592559 4.786746 18 H 1.093340 2.182519 2.790469 4.003849 5.087790 6 7 8 9 10 6 C 0.000000 7 H 1.092684 0.000000 8 H 1.093340 1.765518 0.000000 9 H 1.092409 1.769495 1.764554 0.000000 10 H 2.166879 2.514180 3.080906 2.521307 0.000000 11 H 2.153518 2.479479 2.522916 3.069621 1.755275 12 H 2.861945 3.857627 2.684071 3.224767 3.087858 13 H 3.864394 4.617113 4.514294 3.768202 2.399292 14 H 4.941699 5.989107 4.907402 4.922699 4.613345 15 H 5.270846 6.272670 5.523873 4.946825 4.637420 16 H 6.987800 7.943428 7.166943 6.954595 5.989107 17 H 6.101590 6.954595 6.306181 6.316404 4.922699 18 H 6.341292 7.166943 6.772458 6.306181 4.907402 11 12 13 14 15 11 H 0.000000 12 H 2.555485 0.000000 13 H 3.473422 3.049587 0.000000 14 H 4.637420 2.399292 3.087858 0.000000 15 H 5.281131 3.473422 2.555485 1.755275 0.000000 16 H 6.272670 4.617113 3.857627 2.514180 2.479479 17 H 4.946825 3.768202 3.224767 2.521307 3.069621 18 H 5.523873 4.514294 2.684071 3.080906 2.522916 16 17 18 16 H 0.000000 17 H 1.769495 0.000000 18 H 1.765518 1.764554 0.000000 Stoichiometry C6H12 Framework group CI[X(C6H12)] Deg. of freedom 24 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462602 -0.005644 -2.664189 2 6 0 -1.559330 -0.290929 -1.158360 3 6 0 -0.216832 -0.389737 -0.493256 4 6 0 0.216832 0.389737 0.493256 5 6 0 1.559330 0.290929 1.158360 6 6 0 1.462602 0.005644 2.664189 7 1 0 2.453905 -0.024241 3.122863 8 1 0 0.882475 0.778835 3.175091 9 1 0 0.972801 -0.953063 2.849486 10 1 0 2.152518 -0.487994 0.670273 11 1 0 2.103440 1.232513 1.014415 12 1 0 -0.447399 1.165194 0.875873 13 1 0 0.447399 -1.165194 -0.875873 14 1 0 -2.152518 0.487994 -0.670273 15 1 0 -2.103440 -1.232513 -1.014415 16 1 0 -2.453905 0.024241 -3.122863 17 1 0 -0.972801 0.953063 -2.849486 18 1 0 -0.882475 -0.778835 -3.175091 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4512132 1.2479625 1.2142324 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 123 symmetry adapted cartesian basis functions of AG symmetry. There are 123 symmetry adapted cartesian basis functions of AU symmetry. There are 117 symmetry adapted basis functions of AG symmetry. There are 117 symmetry adapted basis functions of AU symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 226.6330198134 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+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= 234 RedAO= T EigKep= 2.15D-05 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386033/Gau-52424.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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) = -235.928552601 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 234 NBasis= 234 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 234 NOA= 24 NOB= 24 NVA= 210 NVB= 210 **** Warning!!: The largest alpha MO coefficient is 0.48628083D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 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 symmetry-blocked form, NReq=567079466. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 30. 30 vectors produced by pass 0 Test12= 1.68D-14 3.33D-09 XBig12= 5.88D+01 3.48D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.68D-14 3.33D-09 XBig12= 5.65D+00 5.77D-01. 30 vectors produced by pass 2 Test12= 1.68D-14 3.33D-09 XBig12= 1.83D-01 8.58D-02. 30 vectors produced by pass 3 Test12= 1.68D-14 3.33D-09 XBig12= 1.41D-03 5.87D-03. 30 vectors produced by pass 4 Test12= 1.68D-14 3.33D-09 XBig12= 8.08D-06 3.93D-04. 26 vectors produced by pass 5 Test12= 1.68D-14 3.33D-09 XBig12= 1.49D-08 1.67D-05. 11 vectors produced by pass 6 Test12= 1.68D-14 3.33D-09 XBig12= 1.85D-11 4.97D-07. 3 vectors produced by pass 7 Test12= 1.68D-14 3.33D-09 XBig12= 3.90D-14 2.86D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 190 with 30 vectors. Isotropic polarizability for W= 0.000000 77.71 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 (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.16867 -10.16867 -10.16363 -10.16274 -10.15858 Alpha occ. eigenvalues -- -10.15858 -0.81111 -0.77190 -0.71433 -0.64059 Alpha occ. eigenvalues -- -0.59449 -0.54999 -0.46424 -0.46178 -0.43057 Alpha occ. eigenvalues -- -0.42292 -0.39540 -0.38162 -0.36938 -0.36445 Alpha occ. eigenvalues -- -0.34270 -0.34016 -0.32639 -0.24731 Alpha virt. eigenvalues -- 0.00054 0.01528 0.01556 0.02367 0.03121 Alpha virt. eigenvalues -- 0.03960 0.05030 0.05436 0.06507 0.06892 Alpha virt. eigenvalues -- 0.07531 0.08034 0.08551 0.08955 0.09578 Alpha virt. eigenvalues -- 0.10580 0.11387 0.12540 0.14269 0.15054 Alpha virt. eigenvalues -- 0.15269 0.16245 0.17125 0.17708 0.18213 Alpha virt. eigenvalues -- 0.19287 0.19563 0.20802 0.21423 0.22510 Alpha virt. eigenvalues -- 0.22883 0.23503 0.24128 0.24573 0.25547 Alpha virt. eigenvalues -- 0.25677 0.26171 0.27526 0.30900 0.31252 Alpha virt. eigenvalues -- 0.33023 0.39771 0.39820 0.41540 0.41873 Alpha virt. eigenvalues -- 0.42397 0.44161 0.45868 0.46981 0.47610 Alpha virt. eigenvalues -- 0.50486 0.52412 0.54126 0.54604 0.55606 Alpha virt. eigenvalues -- 0.56125 0.59072 0.59237 0.61079 0.61205 Alpha virt. eigenvalues -- 0.61753 0.62876 0.64680 0.65128 0.66027 Alpha virt. eigenvalues -- 0.66221 0.67659 0.69624 0.71770 0.72049 Alpha virt. eigenvalues -- 0.72965 0.73380 0.74504 0.76391 0.78704 Alpha virt. eigenvalues -- 0.79463 0.81516 0.84375 0.86415 0.88443 Alpha virt. eigenvalues -- 0.90233 0.91229 0.93344 0.94247 0.98649 Alpha virt. eigenvalues -- 0.99628 1.02101 1.06126 1.07373 1.08879 Alpha virt. eigenvalues -- 1.09528 1.18267 1.20756 1.21753 1.23612 Alpha virt. eigenvalues -- 1.25083 1.25681 1.27574 1.30736 1.32152 Alpha virt. eigenvalues -- 1.33676 1.34509 1.39124 1.40812 1.47188 Alpha virt. eigenvalues -- 1.47278 1.51549 1.52325 1.55355 1.61096 Alpha virt. eigenvalues -- 1.70220 1.72526 1.73342 1.75752 1.76549 Alpha virt. eigenvalues -- 1.81828 1.82314 1.82890 1.91636 1.95670 Alpha virt. eigenvalues -- 1.96829 2.04418 2.07213 2.11865 2.15409 Alpha virt. eigenvalues -- 2.17289 2.17466 2.21222 2.21648 2.25985 Alpha virt. eigenvalues -- 2.29601 2.31006 2.33148 2.34920 2.35735 Alpha virt. eigenvalues -- 2.36947 2.37415 2.42064 2.42498 2.43432 Alpha virt. eigenvalues -- 2.47336 2.52184 2.52646 2.58221 2.63741 Alpha virt. eigenvalues -- 2.66283 2.67607 2.67868 2.68912 2.72959 Alpha virt. eigenvalues -- 2.76321 2.79172 2.80502 2.84018 2.86105 Alpha virt. eigenvalues -- 2.89284 2.94880 2.99152 3.07591 3.08477 Alpha virt. eigenvalues -- 3.17583 3.20042 3.22437 3.23602 3.25402 Alpha virt. eigenvalues -- 3.26536 3.28510 3.29344 3.36425 3.37612 Alpha virt. eigenvalues -- 3.37794 3.41320 3.42600 3.44284 3.45333 Alpha virt. eigenvalues -- 3.45702 3.47612 3.48213 3.49868 3.54252 Alpha virt. eigenvalues -- 3.57459 3.59153 3.60302 3.60631 3.62219 Alpha virt. eigenvalues -- 3.69442 3.71730 3.79517 3.80542 3.81099 Alpha virt. eigenvalues -- 3.89723 3.90010 4.03104 4.22202 4.23120 Alpha virt. eigenvalues -- 4.23765 4.23963 4.26675 4.30823 4.40448 Alpha virt. eigenvalues -- 4.43339 4.46343 4.52853 4.93355 23.76637 Alpha virt. eigenvalues -- 23.91905 23.94564 24.02210 24.02251 24.21876 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.089807 0.195316 -0.031301 0.011951 0.004294 -0.002302 2 C 0.195316 5.125787 0.145564 0.068523 -0.046637 0.004294 3 C -0.031301 0.145564 5.028463 0.540921 0.068523 0.011951 4 C 0.011951 0.068523 0.540921 5.028463 0.145564 -0.031301 5 C 0.004294 -0.046637 0.068523 0.145564 5.125787 0.195316 6 C -0.002302 0.004294 0.011951 -0.031301 0.195316 5.089807 7 H -0.000021 0.000365 -0.006100 0.032234 -0.038525 0.389971 8 H 0.000125 -0.001268 0.006394 -0.022624 -0.048459 0.436430 9 H -0.000008 0.000455 0.008037 -0.018079 -0.042353 0.425694 10 H 0.001833 -0.002672 0.016034 -0.096963 0.425879 -0.013376 11 H 0.000632 0.000581 -0.001994 -0.057397 0.454077 -0.068504 12 H 0.003741 -0.021713 -0.033162 0.381363 -0.038631 0.005499 13 H 0.005499 -0.038631 0.381363 -0.033162 -0.021713 0.003741 14 H -0.013376 0.425879 -0.096963 0.016034 -0.002672 0.001833 15 H -0.068504 0.454077 -0.057397 -0.001994 0.000581 0.000632 16 H 0.389971 -0.038525 0.032234 -0.006100 0.000365 -0.000021 17 H 0.425694 -0.042353 -0.018079 0.008037 0.000455 -0.000008 18 H 0.436430 -0.048459 -0.022624 0.006394 -0.001268 0.000125 7 8 9 10 11 12 1 C -0.000021 0.000125 -0.000008 0.001833 0.000632 0.003741 2 C 0.000365 -0.001268 0.000455 -0.002672 0.000581 -0.021713 3 C -0.006100 0.006394 0.008037 0.016034 -0.001994 -0.033162 4 C 0.032234 -0.022624 -0.018079 -0.096963 -0.057397 0.381363 5 C -0.038525 -0.048459 -0.042353 0.425879 0.454077 -0.038631 6 C 0.389971 0.436430 0.425694 -0.013376 -0.068504 0.005499 7 H 0.580763 -0.030135 -0.029195 -0.005476 -0.005073 -0.000456 8 H -0.030135 0.575881 -0.033100 0.007492 -0.005980 0.003298 9 H -0.029195 -0.033100 0.568344 -0.006321 0.008115 0.000217 10 H -0.005476 0.007492 -0.006321 0.609401 -0.039688 0.007678 11 H -0.005073 -0.005980 0.008115 -0.039688 0.612902 -0.003619 12 H -0.000456 0.003298 0.000217 0.007678 -0.003619 0.611540 13 H -0.000057 0.000060 0.000103 0.007964 0.000188 0.009438 14 H 0.000001 0.000000 -0.000009 0.000090 0.000000 0.007964 15 H -0.000004 -0.000001 -0.000018 0.000000 -0.000054 0.000188 16 H 0.000000 -0.000000 -0.000000 0.000001 -0.000004 -0.000057 17 H -0.000000 -0.000000 -0.000000 -0.000009 -0.000018 0.000103 18 H -0.000000 -0.000000 -0.000000 0.000000 -0.000001 0.000060 13 14 15 16 17 18 1 C 0.005499 -0.013376 -0.068504 0.389971 0.425694 0.436430 2 C -0.038631 0.425879 0.454077 -0.038525 -0.042353 -0.048459 3 C 0.381363 -0.096963 -0.057397 0.032234 -0.018079 -0.022624 4 C -0.033162 0.016034 -0.001994 -0.006100 0.008037 0.006394 5 C -0.021713 -0.002672 0.000581 0.000365 0.000455 -0.001268 6 C 0.003741 0.001833 0.000632 -0.000021 -0.000008 0.000125 7 H -0.000057 0.000001 -0.000004 0.000000 -0.000000 -0.000000 8 H 0.000060 0.000000 -0.000001 -0.000000 -0.000000 -0.000000 9 H 0.000103 -0.000009 -0.000018 -0.000000 -0.000000 -0.000000 10 H 0.007964 0.000090 0.000000 0.000001 -0.000009 0.000000 11 H 0.000188 0.000000 -0.000054 -0.000004 -0.000018 -0.000001 12 H 0.009438 0.007964 0.000188 -0.000057 0.000103 0.000060 13 H 0.611540 0.007678 -0.003619 -0.000456 0.000217 0.003298 14 H 0.007678 0.609401 -0.039688 -0.005476 -0.006321 0.007492 15 H -0.003619 -0.039688 0.612902 -0.005073 0.008115 -0.005980 16 H -0.000456 -0.005476 -0.005073 0.580763 -0.029195 -0.030135 17 H 0.000217 -0.006321 0.008115 -0.029195 0.568344 -0.033100 18 H 0.003298 0.007492 -0.005980 -0.030135 -0.033100 0.575881 Mulliken charges: 1 1 C -0.449781 2 C -0.180582 3 C 0.028135 4 C 0.028135 5 C -0.180582 6 C -0.449781 7 H 0.111708 8 H 0.111887 9 H 0.118118 10 H 0.088131 11 H 0.105836 12 H 0.066549 13 H 0.066549 14 H 0.088131 15 H 0.105836 16 H 0.111708 17 H 0.118118 18 H 0.111887 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.108069 2 C 0.013385 3 C 0.094684 4 C 0.094684 5 C 0.013385 6 C -0.108069 APT charges: 1 1 C 0.077230 2 C 0.116329 3 C -0.011334 4 C -0.011334 5 C 0.116329 6 C 0.077230 7 H -0.042929 8 H -0.020998 9 H -0.016913 10 H -0.042043 11 H -0.056043 12 H -0.003298 13 H -0.003298 14 H -0.042043 15 H -0.056043 16 H -0.042929 17 H -0.016913 18 H -0.020998 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003610 2 C 0.018243 3 C -0.014632 4 C -0.014632 5 C 0.018243 6 C -0.003610 Electronic spatial extent (au): = 1040.3128 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6925 YY= -40.0594 ZZ= -41.3005 XY= -0.4441 XZ= 0.8679 YZ= 1.3795 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6583 YY= 0.2914 ZZ= -0.9497 XY= -0.4441 XZ= 0.8679 YZ= 1.3795 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -488.1855 YYYY= -103.0150 ZZZZ= -908.5945 XXXY= -20.5422 XXXZ= -251.6018 YYYX= -19.5553 YYYZ= -22.6831 ZZZX= -264.7040 ZZZY= -20.3136 XXYY= -98.3975 XXZZ= -227.0916 YYZZ= -161.9346 XXYZ= -6.8393 YYXZ= -88.0245 ZZXY= -7.2294 N-N= 2.266330198134D+02 E-N=-9.990551237266D+02 KE= 2.347438199981D+02 Symmetry AG KE= 1.180112730197D+02 Symmetry AU KE= 1.167325469784D+02 Exact polarizability: 77.135 2.883 65.779 16.567 6.620 90.203 Approx polarizability: 101.385 4.576 100.802 11.357 13.333 111.428 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.7707 -0.0007 0.0000 0.0002 2.6559 3.4029 Low frequencies --- 59.0261 121.8441 131.5125 Diagonal vibrational polarizability: 1.5909009 2.3062810 2.7576546 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 AU AU AG Frequencies -- 59.0261 121.8441 131.5124 Red. masses -- 2.4010 2.8855 2.4917 Frc consts -- 0.0049 0.0252 0.0254 IR Inten -- 0.1196 0.8856 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.19 0.03 0.20 -0.01 -0.04 0.10 0.07 0.10 2 6 -0.01 -0.09 -0.02 -0.08 0.03 -0.04 -0.02 -0.08 0.06 3 6 -0.01 -0.12 -0.01 -0.16 -0.02 0.10 -0.06 -0.12 0.12 4 6 -0.01 -0.12 -0.01 -0.16 -0.02 0.10 0.06 0.12 -0.12 5 6 -0.01 -0.09 -0.02 -0.08 0.03 -0.04 0.02 0.08 -0.06 6 6 0.02 0.19 0.03 0.20 -0.01 -0.04 -0.10 -0.07 -0.10 7 1 0.03 0.21 0.01 0.29 0.06 -0.22 -0.14 -0.09 -0.01 8 1 0.09 0.33 -0.10 0.23 -0.07 0.09 -0.17 -0.14 -0.07 9 1 -0.05 0.26 0.23 0.32 -0.06 0.03 -0.09 -0.10 -0.25 10 1 -0.06 -0.21 0.10 -0.10 0.08 -0.15 0.05 0.12 -0.09 11 1 0.05 -0.15 -0.21 -0.16 0.07 -0.11 0.03 0.09 0.05 12 1 -0.02 -0.12 -0.01 -0.14 -0.02 0.11 0.16 0.31 -0.33 13 1 -0.02 -0.12 -0.01 -0.14 -0.02 0.11 -0.16 -0.31 0.33 14 1 -0.06 -0.21 0.10 -0.10 0.08 -0.15 -0.05 -0.12 0.09 15 1 0.05 -0.15 -0.21 -0.16 0.07 -0.11 -0.03 -0.09 -0.05 16 1 0.03 0.21 0.01 0.29 0.06 -0.22 0.14 0.09 0.01 17 1 -0.05 0.26 0.23 0.32 -0.06 0.03 0.09 0.10 0.25 18 1 0.09 0.33 -0.10 0.23 -0.07 0.09 0.17 0.14 0.07 4 5 6 AU AG AU Frequencies -- 190.9899 233.4207 322.4236 Red. masses -- 1.1612 1.0798 1.6942 Frc consts -- 0.0250 0.0347 0.1038 IR Inten -- 0.2672 0.0000 0.9365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.00 -0.01 -0.01 0.01 -0.01 -0.00 2 6 0.00 0.03 0.01 -0.02 0.04 -0.00 0.00 -0.10 -0.02 3 6 0.01 -0.07 -0.02 -0.02 0.01 0.01 -0.01 0.14 0.03 4 6 0.01 -0.07 -0.02 0.02 -0.01 -0.01 -0.01 0.14 0.03 5 6 0.00 0.03 0.01 0.02 -0.04 0.00 0.00 -0.10 -0.02 6 6 -0.01 0.02 0.01 0.00 0.01 0.01 0.01 -0.01 -0.00 7 1 -0.04 0.39 0.09 -0.03 0.41 0.10 -0.01 0.26 0.04 8 1 -0.34 -0.18 -0.06 -0.34 -0.18 -0.09 -0.20 -0.10 -0.10 9 1 0.32 -0.15 -0.02 0.34 -0.16 0.03 0.22 -0.11 0.06 10 1 0.11 0.11 0.02 0.01 -0.07 0.03 -0.21 -0.27 -0.01 11 1 -0.10 0.10 0.03 0.04 -0.06 -0.02 0.22 -0.24 -0.09 12 1 -0.01 -0.08 -0.04 0.07 0.04 -0.02 0.05 0.16 0.08 13 1 -0.01 -0.08 -0.04 -0.07 -0.04 0.02 0.05 0.16 0.08 14 1 0.11 0.11 0.02 -0.01 0.07 -0.03 -0.21 -0.27 -0.01 15 1 -0.10 0.10 0.03 -0.04 0.06 0.02 0.22 -0.24 -0.09 16 1 -0.04 0.39 0.09 0.03 -0.41 -0.10 -0.01 0.26 0.04 17 1 0.32 -0.15 -0.02 -0.34 0.16 -0.03 0.22 -0.11 0.06 18 1 -0.34 -0.18 -0.06 0.34 0.18 0.09 -0.20 -0.10 -0.10 7 8 9 AG AG AU Frequencies -- 322.4360 469.4994 485.9014 Red. masses -- 2.0779 2.6415 2.9753 Frc consts -- 0.1273 0.3431 0.4139 IR Inten -- 0.0000 0.0000 1.6252 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.03 0.12 0.01 0.00 0.08 -0.06 0.02 -0.13 2 6 -0.04 0.02 0.10 0.20 0.05 0.06 0.11 0.02 -0.07 3 6 0.01 0.08 -0.05 0.14 -0.06 0.00 -0.02 -0.04 0.22 4 6 -0.01 -0.08 0.05 -0.14 0.06 -0.00 -0.02 -0.04 0.22 5 6 0.04 -0.02 -0.10 -0.20 -0.05 -0.06 0.11 0.02 -0.07 6 6 -0.11 0.03 -0.12 -0.01 -0.00 -0.08 -0.06 0.02 -0.13 7 1 -0.19 0.02 0.04 0.07 0.10 -0.23 -0.18 -0.04 0.14 8 1 -0.17 0.06 -0.25 0.01 -0.04 -0.01 -0.16 0.04 -0.27 9 1 -0.18 0.05 -0.16 0.11 -0.04 0.03 -0.18 0.06 -0.27 10 1 0.02 -0.04 -0.09 -0.40 -0.18 -0.10 0.07 0.02 -0.13 11 1 0.03 -0.02 -0.12 -0.03 -0.17 -0.18 0.05 0.04 -0.12 12 1 -0.12 -0.31 0.35 -0.20 0.08 -0.18 0.04 -0.04 0.32 13 1 0.12 0.31 -0.35 0.20 -0.08 0.18 0.04 -0.04 0.32 14 1 -0.02 0.04 0.09 0.40 0.18 0.10 0.07 0.02 -0.13 15 1 -0.03 0.02 0.12 0.03 0.17 0.18 0.05 0.04 -0.12 16 1 0.19 -0.02 -0.04 -0.07 -0.10 0.23 -0.18 -0.04 0.14 17 1 0.18 -0.05 0.16 -0.11 0.04 -0.03 -0.18 0.06 -0.27 18 1 0.17 -0.06 0.25 -0.01 0.04 0.01 -0.16 0.04 -0.27 10 11 12 AG AU AG Frequencies -- 756.9167 797.3008 845.3759 Red. masses -- 1.2612 1.1500 1.5333 Frc consts -- 0.4257 0.4307 0.6456 IR Inten -- 0.0000 5.0495 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 -0.00 -0.03 -0.01 -0.01 -0.03 0.02 2 6 -0.05 -0.06 -0.01 -0.00 -0.07 -0.01 -0.01 -0.02 -0.02 3 6 0.01 -0.06 0.02 0.00 0.03 0.00 0.04 0.10 -0.10 4 6 -0.01 0.06 -0.02 0.00 0.03 0.00 -0.04 -0.10 0.10 5 6 0.05 0.06 0.01 -0.00 -0.07 -0.01 0.01 0.02 0.02 6 6 0.01 0.01 0.03 -0.00 -0.03 -0.01 0.01 0.03 -0.02 7 1 -0.01 -0.10 0.07 0.00 0.14 -0.00 -0.04 -0.13 0.09 8 1 -0.05 -0.14 0.18 0.05 0.18 -0.25 -0.07 -0.11 0.09 9 1 0.03 -0.05 -0.21 -0.04 0.06 0.32 -0.02 -0.01 -0.33 10 1 -0.22 -0.22 0.14 0.20 0.21 -0.20 -0.03 -0.07 0.13 11 1 0.35 -0.15 -0.18 -0.21 0.10 0.28 -0.05 0.01 -0.26 12 1 -0.18 -0.16 0.14 0.06 0.05 0.07 0.20 0.30 -0.31 13 1 0.18 0.16 -0.14 0.06 0.05 0.07 -0.20 -0.30 0.31 14 1 0.22 0.22 -0.14 0.20 0.21 -0.20 0.03 0.07 -0.13 15 1 -0.35 0.15 0.18 -0.21 0.10 0.28 0.05 -0.01 0.26 16 1 0.01 0.10 -0.07 0.00 0.14 -0.00 0.04 0.13 -0.09 17 1 -0.03 0.05 0.21 -0.04 0.06 0.32 0.02 0.01 0.33 18 1 0.05 0.14 -0.18 0.05 0.18 -0.25 0.07 0.11 -0.09 13 14 15 AU AG AU Frequencies -- 902.6464 906.4355 997.8656 Red. masses -- 2.1833 1.5381 1.0781 Frc consts -- 1.0481 0.7446 0.6325 IR Inten -- 7.3203 0.0000 37.4564 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.14 -0.05 0.04 -0.05 0.00 0.00 -0.00 2 6 0.09 0.02 -0.08 -0.06 -0.00 0.03 -0.01 -0.01 -0.00 3 6 -0.11 0.01 -0.05 0.10 -0.04 -0.03 -0.01 -0.03 0.04 4 6 -0.11 0.01 -0.05 -0.10 0.04 0.03 -0.01 -0.03 0.04 5 6 0.09 0.02 -0.08 0.06 0.00 -0.03 -0.01 -0.01 -0.00 6 6 0.06 -0.03 0.14 0.05 -0.04 0.05 0.00 0.00 -0.00 7 1 -0.13 -0.09 0.54 -0.12 0.01 0.42 -0.00 -0.02 0.01 8 1 -0.11 0.00 -0.10 -0.08 0.09 -0.30 -0.01 -0.01 -0.00 9 1 -0.13 0.04 -0.01 -0.14 0.07 0.09 -0.01 0.00 -0.04 10 1 0.02 0.04 -0.20 -0.07 0.06 -0.28 0.03 -0.01 0.03 11 1 0.05 0.03 -0.15 0.06 0.01 0.01 -0.09 0.03 -0.03 12 1 -0.13 0.02 -0.09 -0.15 0.09 -0.16 0.29 0.46 -0.43 13 1 -0.13 0.02 -0.09 0.15 -0.09 0.16 0.29 0.46 -0.43 14 1 0.02 0.04 -0.20 0.07 -0.06 0.28 0.03 -0.01 0.03 15 1 0.05 0.03 -0.15 -0.06 -0.01 -0.01 -0.09 0.03 -0.03 16 1 -0.13 -0.09 0.54 0.12 -0.01 -0.42 -0.00 -0.02 0.01 17 1 -0.13 0.04 -0.01 0.14 -0.07 -0.09 -0.01 0.00 -0.04 18 1 -0.11 0.00 -0.10 0.08 -0.09 0.30 -0.01 -0.01 -0.00 16 17 18 AG AU AU Frequencies -- 1003.9556 1040.7838 1087.8326 Red. masses -- 2.7280 1.8721 1.6248 Frc consts -- 1.6201 1.1948 1.1329 IR Inten -- 0.0000 6.7311 3.1637 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.17 0.06 -0.02 -0.10 -0.05 -0.06 0.03 2 6 0.05 -0.00 0.20 0.01 0.02 0.15 -0.00 0.10 -0.06 3 6 -0.05 0.03 0.04 -0.04 -0.01 -0.02 0.05 -0.04 0.05 4 6 0.05 -0.03 -0.04 -0.04 -0.01 -0.02 0.05 -0.04 0.05 5 6 -0.05 0.00 -0.20 0.01 0.02 0.15 -0.00 0.10 -0.06 6 6 -0.02 -0.00 0.17 0.06 -0.02 -0.10 -0.05 -0.06 0.03 7 1 -0.01 -0.11 0.14 -0.05 0.06 0.14 0.03 0.15 -0.12 8 1 -0.04 -0.11 0.32 -0.03 0.10 -0.38 0.09 0.10 -0.05 9 1 0.01 -0.05 0.03 -0.09 0.07 -0.05 0.01 -0.02 0.36 10 1 0.03 0.05 -0.18 -0.15 -0.04 0.04 -0.32 -0.04 -0.22 11 1 -0.25 0.09 -0.37 0.20 -0.08 0.21 0.28 -0.06 0.02 12 1 0.13 -0.03 0.09 -0.24 -0.04 -0.29 -0.08 -0.03 -0.20 13 1 -0.13 0.03 -0.09 -0.24 -0.04 -0.29 -0.08 -0.03 -0.20 14 1 -0.03 -0.05 0.18 -0.15 -0.04 0.04 -0.32 -0.04 -0.22 15 1 0.25 -0.09 0.37 0.20 -0.08 0.21 0.28 -0.06 0.02 16 1 0.01 0.11 -0.14 -0.05 0.06 0.14 0.03 0.15 -0.12 17 1 -0.01 0.05 -0.03 -0.09 0.07 -0.05 0.01 -0.02 0.36 18 1 0.04 0.11 -0.32 -0.03 0.10 -0.38 0.09 0.10 -0.05 19 20 21 AG AU AG Frequencies -- 1089.7360 1114.2535 1186.9538 Red. masses -- 1.7305 1.9954 2.0762 Frc consts -- 1.2107 1.4597 1.7234 IR Inten -- 0.0000 2.7769 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.04 -0.02 -0.07 -0.00 -0.01 0.04 -0.06 -0.01 2 6 -0.07 -0.07 0.06 0.14 0.00 -0.00 -0.09 0.11 0.04 3 6 0.04 0.05 -0.07 -0.14 -0.00 -0.02 0.13 -0.07 0.01 4 6 -0.04 -0.05 0.07 -0.14 -0.00 -0.02 -0.13 0.07 -0.01 5 6 0.07 0.07 -0.06 0.14 0.00 -0.00 0.09 -0.11 -0.04 6 6 -0.09 -0.04 0.02 -0.07 -0.00 -0.01 -0.04 0.06 0.01 7 1 0.08 0.14 -0.31 0.08 0.06 -0.31 0.03 -0.11 -0.14 8 1 0.14 0.07 0.11 0.12 0.01 0.18 0.01 -0.10 0.29 9 1 0.10 -0.07 0.37 0.13 -0.07 0.16 0.12 -0.05 -0.14 10 1 -0.06 -0.05 -0.03 0.29 -0.04 0.24 0.43 0.06 0.11 11 1 0.31 -0.04 0.11 0.24 -0.03 0.21 -0.11 0.03 0.13 12 1 0.05 0.13 -0.14 -0.06 0.07 -0.03 -0.22 0.02 -0.10 13 1 -0.05 -0.13 0.14 -0.06 0.07 -0.03 0.22 -0.02 0.10 14 1 0.06 0.05 0.03 0.29 -0.04 0.24 -0.43 -0.06 -0.11 15 1 -0.31 0.04 -0.11 0.24 -0.03 0.21 0.11 -0.03 -0.13 16 1 -0.08 -0.14 0.31 0.08 0.06 -0.31 -0.03 0.11 0.14 17 1 -0.10 0.07 -0.37 0.13 -0.07 0.16 -0.12 0.05 0.14 18 1 -0.14 -0.07 -0.11 0.12 0.01 0.18 -0.01 0.10 -0.29 22 23 24 AU AG AU Frequencies -- 1268.7309 1287.3101 1324.9526 Red. masses -- 1.2741 1.1520 1.2241 Frc consts -- 1.2084 1.1248 1.2661 IR Inten -- 0.4276 0.0000 11.7290 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 -0.02 0.00 0.06 0.01 0.03 0.03 0.01 2 6 -0.02 0.07 0.01 -0.01 -0.03 -0.00 -0.05 0.02 -0.05 3 6 -0.02 -0.01 -0.03 0.02 0.00 0.03 -0.02 -0.04 -0.02 4 6 -0.02 -0.01 -0.03 -0.02 -0.00 -0.03 -0.02 -0.04 -0.02 5 6 -0.02 0.07 0.01 0.01 0.03 0.00 -0.05 0.02 -0.05 6 6 0.02 -0.07 -0.02 -0.00 -0.06 -0.01 0.03 0.03 0.01 7 1 -0.02 0.12 0.08 -0.01 0.10 0.02 -0.01 -0.05 0.10 8 1 0.05 0.08 -0.20 0.06 0.07 -0.14 -0.07 -0.05 0.02 9 1 -0.08 0.02 0.19 -0.04 -0.00 0.19 -0.04 0.04 -0.10 10 1 0.06 -0.11 0.38 0.19 -0.09 0.40 -0.04 -0.01 0.02 11 1 -0.02 0.02 -0.27 -0.15 0.06 -0.39 0.29 -0.09 0.49 12 1 0.26 0.08 0.26 -0.14 -0.08 -0.11 0.27 0.08 0.22 13 1 0.26 0.08 0.26 0.14 0.08 0.11 0.27 0.08 0.22 14 1 0.06 -0.11 0.38 -0.19 0.09 -0.40 -0.04 -0.01 0.02 15 1 -0.02 0.02 -0.27 0.15 -0.06 0.39 0.29 -0.09 0.49 16 1 -0.02 0.12 0.08 0.01 -0.10 -0.02 -0.01 -0.05 0.10 17 1 -0.08 0.02 0.19 0.04 0.00 -0.19 -0.04 0.04 -0.10 18 1 0.05 0.08 -0.20 -0.06 -0.07 0.14 -0.07 -0.05 0.02 25 26 27 AG AG AU Frequencies -- 1335.0372 1346.4840 1383.2684 Red. masses -- 1.2821 1.4238 1.4276 Frc consts -- 1.3464 1.5209 1.6094 IR Inten -- 0.0000 0.0000 3.9776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 -0.05 -0.00 -0.01 0.03 -0.01 0.02 2 6 0.02 -0.02 0.03 0.07 -0.02 0.09 -0.05 -0.00 -0.10 3 6 0.06 -0.07 -0.04 -0.01 0.05 0.01 0.04 0.03 0.06 4 6 -0.06 0.07 0.04 0.01 -0.05 -0.01 0.04 0.03 0.06 5 6 -0.02 0.02 -0.03 -0.07 0.02 -0.09 -0.05 -0.00 -0.10 6 6 0.02 -0.02 -0.01 0.05 0.00 0.01 0.03 -0.01 0.02 7 1 -0.02 0.03 0.08 -0.00 -0.03 0.11 0.02 -0.00 0.04 8 1 0.00 -0.01 -0.02 -0.09 -0.04 -0.07 -0.06 -0.01 -0.09 9 1 -0.04 0.03 0.05 -0.08 0.05 -0.07 -0.07 0.03 -0.02 10 1 0.09 -0.06 0.24 0.16 -0.09 0.35 0.25 -0.11 0.44 11 1 0.02 0.01 0.06 0.20 -0.06 0.43 -0.01 0.01 0.16 12 1 0.38 0.25 0.44 -0.11 -0.08 -0.19 -0.31 -0.11 -0.24 13 1 -0.38 -0.25 -0.44 0.11 0.08 0.19 -0.31 -0.11 -0.24 14 1 -0.09 0.06 -0.24 -0.16 0.09 -0.35 0.25 -0.11 0.44 15 1 -0.02 -0.01 -0.06 -0.20 0.06 -0.43 -0.01 0.01 0.16 16 1 0.02 -0.03 -0.08 0.00 0.03 -0.11 0.02 -0.00 0.04 17 1 0.04 -0.03 -0.05 0.08 -0.05 0.07 -0.07 0.03 -0.02 18 1 -0.00 0.01 0.02 0.09 0.04 0.07 -0.06 -0.01 -0.09 28 29 30 AG AU AU Frequencies -- 1409.8913 1409.9093 1482.8766 Red. masses -- 1.2194 1.2133 1.0688 Frc consts -- 1.4281 1.4211 1.3847 IR Inten -- 0.0000 3.7493 6.7292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.09 0.01 0.02 -0.09 0.01 -0.00 0.00 2 6 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.05 -0.01 0.02 3 6 -0.01 0.01 0.01 0.01 0.00 0.01 0.00 -0.00 0.01 4 6 0.01 -0.01 -0.01 0.01 0.00 0.01 0.00 -0.00 0.01 5 6 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.05 -0.01 0.02 6 6 0.01 0.02 -0.09 0.01 0.02 -0.09 0.01 -0.00 0.00 7 1 -0.19 -0.08 0.35 -0.19 -0.08 0.35 0.05 0.02 -0.10 8 1 0.07 -0.20 0.34 0.07 -0.20 0.34 -0.15 -0.12 0.01 9 1 0.06 0.07 0.39 0.06 0.07 0.39 -0.16 0.09 0.07 10 1 -0.01 0.01 -0.02 0.02 0.00 0.02 0.31 0.32 -0.09 11 1 0.02 -0.01 0.02 -0.01 -0.00 0.00 0.31 -0.23 -0.23 12 1 -0.01 -0.02 -0.03 -0.03 -0.01 -0.04 -0.01 0.01 -0.03 13 1 0.01 0.02 0.03 -0.03 -0.01 -0.04 -0.01 0.01 -0.03 14 1 0.01 -0.01 0.02 0.02 0.00 0.02 0.31 0.32 -0.09 15 1 -0.02 0.01 -0.02 -0.01 -0.00 0.00 0.31 -0.23 -0.23 16 1 0.19 0.08 -0.35 -0.19 -0.08 0.35 0.05 0.02 -0.10 17 1 -0.06 -0.07 -0.39 0.06 0.07 0.39 -0.16 0.09 0.07 18 1 -0.07 0.20 -0.34 0.07 -0.20 0.34 -0.15 -0.12 0.01 31 32 33 AG AG AU Frequencies -- 1484.0519 1497.5456 1497.5724 Red. masses -- 1.0689 1.0393 1.0400 Frc consts -- 1.3871 1.3732 1.3743 IR Inten -- 0.0000 0.0000 14.6225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 0.00 0.03 0.01 -0.00 -0.03 -0.01 2 6 0.04 0.00 -0.02 0.00 0.01 0.00 -0.00 -0.01 -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 -0.04 -0.00 0.02 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 6 6 0.01 -0.00 0.00 -0.00 -0.03 -0.01 -0.00 -0.03 -0.01 7 1 0.05 0.02 -0.10 -0.04 0.48 0.12 -0.04 0.49 0.11 8 1 -0.14 -0.12 0.01 0.29 0.04 0.24 0.27 0.02 0.24 9 1 -0.16 0.09 0.06 -0.21 0.04 -0.25 -0.23 0.05 -0.24 10 1 0.30 0.32 -0.11 0.02 0.02 -0.03 0.02 0.02 -0.03 11 1 0.32 -0.24 -0.22 0.01 -0.02 0.03 0.01 -0.02 0.02 12 1 0.02 0.01 0.01 -0.01 -0.01 -0.02 -0.01 -0.00 -0.02 13 1 -0.02 -0.01 -0.01 0.01 0.01 0.02 -0.01 -0.00 -0.02 14 1 -0.30 -0.32 0.11 -0.02 -0.02 0.03 0.02 0.02 -0.03 15 1 -0.32 0.24 0.22 -0.01 0.02 -0.03 0.01 -0.02 0.02 16 1 -0.05 -0.02 0.10 0.04 -0.48 -0.12 -0.04 0.49 0.11 17 1 0.16 -0.09 -0.06 0.21 -0.04 0.25 -0.23 0.05 -0.24 18 1 0.14 0.12 -0.01 -0.29 -0.04 -0.24 0.27 0.02 0.24 34 35 36 AG AU AG Frequencies -- 1505.4033 1505.8272 1723.9738 Red. masses -- 1.0666 1.0712 5.9230 Frc consts -- 1.4241 1.4311 10.3718 IR Inten -- 0.0000 11.5202 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 -0.00 -0.03 0.00 0.00 -0.01 -0.00 -0.01 2 6 0.04 -0.00 -0.00 -0.04 -0.00 -0.00 -0.04 -0.02 -0.05 3 6 -0.00 0.01 0.00 0.01 0.00 0.01 0.22 0.23 0.34 4 6 0.00 -0.01 -0.00 0.01 0.00 0.01 -0.22 -0.23 -0.34 5 6 -0.04 0.00 0.00 -0.04 -0.00 -0.00 0.04 0.02 0.05 6 6 -0.03 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.01 7 1 -0.12 -0.10 0.21 -0.12 -0.09 0.21 0.02 0.00 -0.02 8 1 0.28 0.28 -0.09 0.29 0.28 -0.08 -0.02 0.01 -0.02 9 1 0.36 -0.22 -0.12 0.35 -0.21 -0.13 -0.02 0.01 -0.03 10 1 0.14 0.13 -0.00 0.15 0.13 0.01 -0.13 -0.01 -0.12 11 1 0.16 -0.11 -0.05 0.15 -0.11 -0.06 0.11 -0.02 0.09 12 1 0.02 0.00 0.01 -0.00 0.00 -0.02 0.42 -0.02 0.21 13 1 -0.02 -0.00 -0.01 -0.00 0.00 -0.02 -0.42 0.02 -0.21 14 1 -0.14 -0.13 0.00 0.15 0.13 0.01 0.13 0.01 0.12 15 1 -0.16 0.11 0.05 0.15 -0.11 -0.06 -0.11 0.02 -0.09 16 1 0.12 0.10 -0.21 -0.12 -0.09 0.21 -0.02 -0.00 0.02 17 1 -0.36 0.22 0.12 0.35 -0.21 -0.13 0.02 -0.01 0.03 18 1 -0.28 -0.28 0.09 0.29 0.28 -0.08 0.02 -0.01 0.02 37 38 39 AU AG AU Frequencies -- 2997.5132 2998.0422 3020.7391 Red. masses -- 1.0661 1.0661 1.0346 Frc consts -- 5.6439 5.6460 5.5620 IR Inten -- 57.7910 0.0000 73.8986 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 -0.03 2 6 -0.04 -0.03 0.02 0.04 0.03 -0.02 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 -0.04 -0.03 0.02 -0.04 -0.03 0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 7 1 -0.03 0.00 -0.01 -0.04 0.00 -0.02 0.37 -0.01 0.16 8 1 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.24 0.32 0.20 9 1 -0.03 -0.06 0.01 -0.02 -0.05 0.01 -0.17 -0.33 0.05 10 1 0.12 -0.18 -0.10 0.12 -0.18 -0.10 0.01 -0.01 -0.01 11 1 0.32 0.57 -0.08 0.32 0.57 -0.08 -0.01 -0.02 0.00 12 1 0.00 -0.00 -0.00 0.02 -0.02 -0.01 0.01 -0.01 -0.00 13 1 0.00 -0.00 -0.00 -0.02 0.02 0.01 0.01 -0.01 -0.00 14 1 0.12 -0.18 -0.10 -0.12 0.18 0.10 0.01 -0.01 -0.01 15 1 0.32 0.57 -0.08 -0.32 -0.57 0.08 -0.01 -0.02 0.00 16 1 -0.03 0.00 -0.01 0.04 -0.00 0.02 0.37 -0.01 0.16 17 1 -0.03 -0.06 0.01 0.02 0.05 -0.01 -0.17 -0.33 0.05 18 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.24 0.32 0.20 40 41 42 AG AU AG Frequencies -- 3021.1899 3040.9964 3042.5710 Red. masses -- 1.0345 1.0938 1.0945 Frc consts -- 5.5635 5.9597 5.9697 IR Inten -- 0.0000 16.2589 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.03 -0.01 0.02 0.00 0.01 -0.02 -0.00 2 6 0.00 -0.00 -0.00 0.02 -0.05 -0.02 -0.02 0.05 0.02 3 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 4 6 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 5 6 -0.00 0.00 0.00 0.02 -0.05 -0.02 0.02 -0.05 -0.02 6 6 0.00 0.00 -0.03 -0.01 0.02 0.00 -0.01 0.02 0.00 7 1 0.36 -0.01 0.16 0.06 0.00 0.03 0.06 0.00 0.03 8 1 -0.24 0.32 0.20 0.07 -0.10 -0.06 0.08 -0.10 -0.07 9 1 -0.17 -0.34 0.05 -0.06 -0.11 0.02 -0.06 -0.11 0.02 10 1 0.01 -0.01 -0.01 -0.34 0.45 0.28 -0.34 0.46 0.28 11 1 -0.00 -0.00 -0.00 0.11 0.18 -0.03 0.11 0.17 -0.03 12 1 0.01 -0.01 -0.01 0.07 -0.08 -0.04 0.04 -0.05 -0.03 13 1 -0.01 0.01 0.01 0.07 -0.08 -0.04 -0.04 0.05 0.03 14 1 -0.01 0.01 0.01 -0.34 0.45 0.28 0.34 -0.46 -0.28 15 1 0.00 0.00 0.00 0.11 0.18 -0.03 -0.11 -0.17 0.03 16 1 -0.36 0.01 -0.16 0.06 0.00 0.03 -0.06 -0.00 -0.03 17 1 0.17 0.34 -0.05 -0.06 -0.11 0.02 0.06 0.11 -0.02 18 1 0.24 -0.32 -0.20 0.07 -0.10 -0.06 -0.08 0.10 0.07 43 44 45 AU AG AG Frequencies -- 3080.9256 3081.2737 3087.2428 Red. masses -- 1.1011 1.1008 1.1019 Frc consts -- 6.1581 6.1579 6.1878 IR Inten -- 65.4169 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.00 0.05 -0.04 -0.00 0.04 0.05 0.01 2 6 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.00 0.01 0.00 3 6 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01 4 6 0.01 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.01 5 6 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.00 -0.01 -0.00 6 6 -0.05 0.04 0.00 -0.05 0.04 0.00 -0.04 -0.05 -0.01 7 1 0.39 -0.00 0.18 0.39 -0.00 0.18 0.35 -0.02 0.16 8 1 0.26 -0.36 -0.23 0.26 -0.36 -0.23 -0.08 0.08 0.06 9 1 -0.07 -0.11 0.02 -0.07 -0.11 0.02 0.24 0.48 -0.09 10 1 0.08 -0.10 -0.07 0.09 -0.12 -0.08 -0.03 0.04 0.02 11 1 -0.02 -0.03 0.01 -0.02 -0.03 0.01 0.04 0.07 -0.01 12 1 -0.08 0.09 0.04 -0.07 0.08 0.04 0.10 -0.11 -0.06 13 1 -0.08 0.09 0.04 0.07 -0.08 -0.04 -0.10 0.11 0.06 14 1 0.08 -0.10 -0.07 -0.09 0.12 0.08 0.03 -0.04 -0.02 15 1 -0.02 -0.03 0.01 0.02 0.03 -0.01 -0.04 -0.07 0.01 16 1 0.39 -0.00 0.18 -0.39 0.00 -0.18 -0.35 0.02 -0.16 17 1 -0.07 -0.11 0.02 0.07 0.11 -0.02 -0.24 -0.48 0.09 18 1 0.26 -0.36 -0.23 -0.26 0.36 0.23 0.08 -0.08 -0.06 46 47 48 AU AG AU Frequencies -- 3087.4192 3093.1205 3101.1931 Red. masses -- 1.1024 1.0909 1.0865 Frc consts -- 6.1915 6.1494 6.1564 IR Inten -- 72.4634 0.0000 77.5048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.01 0.00 0.02 0.00 0.00 -0.01 -0.00 2 6 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.01 3 6 -0.00 0.00 0.00 -0.03 0.04 0.02 0.04 -0.04 -0.02 4 6 -0.00 0.00 0.00 0.03 -0.04 -0.02 0.04 -0.04 -0.02 5 6 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.01 6 6 -0.04 -0.05 -0.01 -0.00 -0.02 -0.00 0.00 -0.01 -0.00 7 1 0.35 -0.02 0.16 0.03 -0.00 0.01 -0.02 -0.00 -0.01 8 1 -0.08 0.09 0.06 -0.06 0.08 0.05 -0.05 0.06 0.04 9 1 0.25 0.49 -0.09 0.06 0.11 -0.02 0.03 0.05 -0.01 10 1 -0.03 0.04 0.02 -0.05 0.07 0.04 -0.08 0.10 0.06 11 1 0.05 0.08 -0.01 0.04 0.06 -0.01 0.03 0.05 -0.01 12 1 0.05 -0.06 -0.03 -0.41 0.48 0.24 -0.41 0.48 0.24 13 1 0.05 -0.06 -0.03 0.41 -0.48 -0.24 -0.41 0.48 0.24 14 1 -0.03 0.04 0.02 0.05 -0.07 -0.04 -0.08 0.10 0.06 15 1 0.05 0.08 -0.01 -0.04 -0.06 0.01 0.03 0.05 -0.01 16 1 0.35 -0.02 0.16 -0.03 0.00 -0.01 -0.02 -0.00 -0.01 17 1 0.25 0.49 -0.09 -0.06 -0.11 0.02 0.03 0.05 -0.01 18 1 -0.08 0.09 0.06 0.06 -0.08 -0.05 -0.05 0.06 0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 Molecular mass: 84.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 134.169400 1446.150208 1486.322668 X 0.574451 0.788320 -0.220358 Y 0.057616 0.229599 0.971578 Z 0.816509 -0.570820 0.086473 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.64556 0.05989 0.05827 Rotational constants (GHZ): 13.45121 1.24796 1.21423 Zero-point vibrational energy 431745.3 (Joules/Mol) 103.18959 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 84.93 175.31 189.22 274.79 335.84 (Kelvin) 463.90 463.91 675.50 699.10 1089.03 1147.14 1216.31 1298.71 1304.16 1435.71 1444.47 1497.46 1565.15 1567.89 1603.16 1707.76 1825.42 1852.15 1906.31 1920.82 1937.29 1990.21 2028.52 2028.55 2133.53 2135.22 2154.63 2154.67 2165.94 2166.55 2480.41 4312.75 4313.51 4346.17 4346.82 4375.32 4377.58 4432.76 4433.27 4441.85 4442.11 4450.31 4461.93 Zero-point correction= 0.164443 (Hartree/Particle) Thermal correction to Energy= 0.172464 Thermal correction to Enthalpy= 0.173408 Thermal correction to Gibbs Free Energy= 0.132259 Sum of electronic and zero-point Energies= -235.764110 Sum of electronic and thermal Energies= -235.756088 Sum of electronic and thermal Enthalpies= -235.755144 Sum of electronic and thermal Free Energies= -235.796293 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 108.223 27.907 86.606 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.202 Rotational 0.889 2.981 27.158 Vibrational 106.445 21.945 20.246 Vibration 1 0.596 1.974 4.489 Vibration 2 0.609 1.931 3.071 Vibration 3 0.612 1.922 2.924 Vibration 4 0.634 1.852 2.218 Vibration 5 0.654 1.790 1.852 Vibration 6 0.707 1.631 1.298 Vibration 7 0.707 1.631 1.298 Vibration 8 0.827 1.318 0.739 Vibration 9 0.842 1.281 0.694 Q Log10(Q) Ln(Q) Total Bot 0.146224D-60 -60.834982 -140.077723 Total V=0 0.636091D+15 14.803520 34.086363 Vib (Bot) 0.250947D-73 -73.600419 -169.471227 Vib (Bot) 1 0.349889D+01 0.543930 1.252446 Vib (Bot) 2 0.167648D+01 0.224399 0.516697 Vib (Bot) 3 0.154957D+01 0.190211 0.437976 Vib (Bot) 4 0.104753D+01 0.020167 0.046436 Vib (Bot) 5 0.842520D+00 -0.074420 -0.171358 Vib (Bot) 6 0.582182D+00 -0.234941 -0.540972 Vib (Bot) 7 0.582155D+00 -0.234961 -0.541018 Vib (Bot) 8 0.359415D+00 -0.444404 -1.023278 Vib (Bot) 9 0.342452D+00 -0.465401 -1.071625 Vib (V=0) 0.109165D+03 2.038083 4.692860 Vib (V=0) 1 0.403444D+01 0.605783 1.394866 Vib (V=0) 2 0.224945D+01 0.352077 0.810688 Vib (V=0) 3 0.212824D+01 0.328020 0.755295 Vib (V=0) 4 0.166074D+01 0.220302 0.507264 Vib (V=0) 5 0.147971D+01 0.170178 0.391849 Vib (V=0) 6 0.126742D+01 0.102921 0.236985 Vib (V=0) 7 0.126740D+01 0.102914 0.236969 Vib (V=0) 8 0.111578D+01 0.047577 0.109549 Vib (V=0) 9 0.110603D+01 0.043767 0.100778 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.303110D+08 7.481601 17.227022 Rotational 0.192236D+06 5.283836 12.166481 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010537 -0.000052241 0.000110251 2 6 0.000024036 -0.000000711 -0.000091208 3 6 0.000025530 -0.000010637 0.000013007 4 6 -0.000025530 0.000010637 -0.000013007 5 6 -0.000024036 0.000000711 0.000091208 6 6 0.000010537 0.000052241 -0.000110251 7 1 0.000004809 -0.000010997 0.000020964 8 1 0.000001858 -0.000010337 0.000018773 9 1 -0.000005022 -0.000015975 0.000008842 10 1 0.000018186 -0.000010203 -0.000005535 11 1 0.000011812 -0.000004912 -0.000009623 12 1 0.000012838 -0.000017527 -0.000008087 13 1 -0.000012838 0.000017527 0.000008087 14 1 -0.000018186 0.000010203 0.000005535 15 1 -0.000011812 0.000004912 0.000009623 16 1 -0.000004809 0.000010997 -0.000020964 17 1 0.000005022 0.000015975 -0.000008842 18 1 -0.000001858 0.000010337 -0.000018773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110251 RMS 0.000031909 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063876 RMS 0.000014439 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 --- 0.00227 0.00235 0.00248 0.00254 0.01654 Eigenvalues --- 0.02071 0.03017 0.03947 0.04077 0.04325 Eigenvalues --- 0.04335 0.04549 0.04552 0.04581 0.04586 Eigenvalues --- 0.07706 0.07820 0.10429 0.10622 0.11753 Eigenvalues --- 0.12025 0.12108 0.12745 0.13445 0.13550 Eigenvalues --- 0.15147 0.15737 0.16599 0.17127 0.19673 Eigenvalues --- 0.20078 0.27859 0.27958 0.30105 0.30503 Eigenvalues --- 0.32129 0.32265 0.32959 0.32967 0.33107 Eigenvalues --- 0.33117 0.33402 0.33455 0.33986 0.34153 Eigenvalues --- 0.34165 0.34324 0.61313 Angle between quadratic step and forces= 52.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016656 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.56D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90198 -0.00006 0.00000 -0.00033 -0.00033 2.90166 R2 2.06487 0.00001 0.00000 0.00005 0.00005 2.06493 R3 2.06435 0.00002 0.00000 0.00008 0.00008 2.06443 R4 2.06611 0.00000 0.00000 0.00001 0.00001 2.06612 R5 2.83738 0.00002 0.00000 0.00008 0.00008 2.83746 R6 2.06735 0.00002 0.00000 0.00007 0.00007 2.06742 R7 2.07299 0.00000 0.00000 0.00002 0.00002 2.07300 R8 2.51330 -0.00001 0.00000 -0.00002 -0.00002 2.51328 R9 2.06052 -0.00002 0.00000 -0.00007 -0.00007 2.06045 R10 2.83738 0.00002 0.00000 0.00008 0.00008 2.83746 R11 2.06052 -0.00002 0.00000 -0.00007 -0.00007 2.06045 R12 2.90198 -0.00006 0.00000 -0.00033 -0.00033 2.90166 R13 2.06735 0.00002 0.00000 0.00007 0.00007 2.06742 R14 2.07299 0.00000 0.00000 0.00002 0.00002 2.07300 R15 2.06487 0.00001 0.00000 0.00005 0.00005 2.06493 R16 2.06611 0.00000 0.00000 0.00001 0.00001 2.06612 R17 2.06435 0.00002 0.00000 0.00008 0.00008 2.06443 A1 1.93858 0.00002 0.00000 0.00018 0.00018 1.93877 A2 1.93650 -0.00000 0.00000 -0.00001 -0.00001 1.93648 A3 1.93934 0.00003 0.00000 0.00029 0.00029 1.93962 A4 1.88763 -0.00001 0.00000 -0.00022 -0.00022 1.88741 A5 1.88027 -0.00002 0.00000 -0.00011 -0.00011 1.88016 A6 1.87912 -0.00001 0.00000 -0.00015 -0.00015 1.87897 A7 1.97172 0.00001 0.00000 0.00008 0.00008 1.97180 A8 1.91704 -0.00001 0.00000 -0.00007 -0.00007 1.91697 A9 1.89586 0.00001 0.00000 0.00016 0.00016 1.89602 A10 1.91138 0.00000 0.00000 -0.00003 -0.00003 1.91135 A11 1.90591 -0.00000 0.00000 0.00002 0.00002 1.90593 A12 1.85839 -0.00001 0.00000 -0.00018 -0.00018 1.85821 A13 2.19142 0.00000 0.00000 -0.00000 -0.00000 2.19142 A14 2.02199 -0.00000 0.00000 0.00000 0.00000 2.02199 A15 2.06969 -0.00000 0.00000 0.00000 0.00000 2.06969 A16 2.19142 0.00000 0.00000 -0.00000 -0.00000 2.19142 A17 2.06969 -0.00000 0.00000 0.00000 0.00000 2.06969 A18 2.02199 -0.00000 0.00000 0.00000 0.00000 2.02199 A19 1.97172 0.00001 0.00000 0.00008 0.00008 1.97180 A20 1.91138 0.00000 0.00000 -0.00003 -0.00003 1.91135 A21 1.90591 -0.00000 0.00000 0.00002 0.00002 1.90593 A22 1.91704 -0.00001 0.00000 -0.00007 -0.00007 1.91697 A23 1.89586 0.00001 0.00000 0.00016 0.00016 1.89602 A24 1.85839 -0.00001 0.00000 -0.00018 -0.00018 1.85821 A25 1.93858 0.00002 0.00000 0.00018 0.00018 1.93877 A26 1.93934 0.00003 0.00000 0.00029 0.00029 1.93962 A27 1.93650 -0.00000 0.00000 -0.00001 -0.00001 1.93648 A28 1.88027 -0.00002 0.00000 -0.00011 -0.00011 1.88016 A29 1.88763 -0.00001 0.00000 -0.00022 -0.00022 1.88741 A30 1.87912 -0.00001 0.00000 -0.00015 -0.00015 1.87897 D1 3.10596 0.00001 0.00000 0.00041 0.00041 3.10636 D2 -1.03763 0.00001 0.00000 0.00038 0.00038 -1.03725 D3 0.98854 0.00000 0.00000 0.00022 0.00022 0.98876 D4 -1.07695 0.00000 0.00000 0.00024 0.00024 -1.07671 D5 1.06264 0.00000 0.00000 0.00022 0.00022 1.06286 D6 3.08882 -0.00001 0.00000 0.00005 0.00005 3.08887 D7 1.01308 -0.00000 0.00000 0.00023 0.00023 1.01332 D8 -3.13051 0.00000 0.00000 0.00021 0.00021 -3.13030 D9 -1.10433 -0.00001 0.00000 0.00005 0.00005 -1.10429 D10 2.08895 -0.00001 0.00000 -0.00005 -0.00005 2.08890 D11 -1.03850 -0.00000 0.00000 0.00001 0.00001 -1.03849 D12 -0.05380 -0.00000 0.00000 0.00000 0.00000 -0.05380 D13 3.10193 -0.00000 0.00000 0.00006 0.00006 3.10199 D14 -2.08252 0.00000 0.00000 0.00022 0.00022 -2.08229 D15 1.07322 0.00001 0.00000 0.00028 0.00028 1.07350 D16 -3.14159 0.00000 0.00000 0.00000 -0.00000 -3.14159 D17 0.01450 0.00000 0.00000 0.00006 0.00006 0.01456 D18 -0.01450 -0.00000 0.00000 -0.00006 -0.00006 -0.01456 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 -2.08895 0.00001 0.00000 0.00005 0.00005 -2.08890 D21 0.05380 0.00000 0.00000 -0.00000 -0.00000 0.05380 D22 2.08252 -0.00000 0.00000 -0.00022 -0.00022 2.08229 D23 1.03850 0.00000 0.00000 -0.00001 -0.00001 1.03849 D24 -3.10193 0.00000 0.00000 -0.00006 -0.00006 -3.10199 D25 -1.07322 -0.00001 0.00000 -0.00028 -0.00028 -1.07350 D26 -3.10596 -0.00001 0.00000 -0.00041 -0.00041 -3.10636 D27 -1.01308 0.00000 0.00000 -0.00023 -0.00023 -1.01332 D28 1.07695 -0.00000 0.00000 -0.00024 -0.00024 1.07671 D29 1.03763 -0.00001 0.00000 -0.00038 -0.00038 1.03725 D30 3.13051 -0.00000 0.00000 -0.00021 -0.00021 3.13030 D31 -1.06264 -0.00000 0.00000 -0.00022 -0.00022 -1.06286 D32 -0.98854 -0.00000 0.00000 -0.00022 -0.00022 -0.98876 D33 1.10433 0.00001 0.00000 -0.00005 -0.00005 1.10429 D34 -3.08882 0.00001 0.00000 -0.00005 -0.00005 -3.08887 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000496 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-5.920143D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5357 -DE/DX = -0.0001 ! ! R2 R(1,16) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0924 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5015 -DE/DX = 0.0 ! ! R6 R(2,14) 1.094 -DE/DX = 0.0 ! ! R7 R(2,15) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.33 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0904 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5015 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5357 -DE/DX = -0.0001 ! ! R13 R(5,10) 1.094 -DE/DX = 0.0 ! ! R14 R(5,11) 1.097 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0927 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0933 -DE/DX = 0.0 ! ! R17 R(6,9) 1.0924 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.0726 -DE/DX = 0.0 ! ! A2 A(2,1,17) 110.9531 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.1157 -DE/DX = 0.0 ! ! A4 A(16,1,17) 108.1534 -DE/DX = 0.0 ! ! A5 A(16,1,18) 107.7318 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.6657 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.9712 -DE/DX = 0.0 ! ! A8 A(1,2,14) 109.8383 -DE/DX = 0.0 ! ! A9 A(1,2,15) 108.6249 -DE/DX = 0.0 ! ! A10 A(3,2,14) 109.5139 -DE/DX = 0.0 ! ! A11 A(3,2,15) 109.2007 -DE/DX = 0.0 ! ! A12 A(14,2,15) 106.4782 -DE/DX = 0.0 ! ! A13 A(2,3,4) 125.5593 -DE/DX = 0.0 ! ! A14 A(2,3,13) 115.8512 -DE/DX = 0.0 ! ! A15 A(4,3,13) 118.5847 -DE/DX = 0.0 ! ! A16 A(3,4,5) 125.5593 -DE/DX = 0.0 ! ! A17 A(3,4,12) 118.5847 -DE/DX = 0.0 ! ! A18 A(5,4,12) 115.8512 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.9712 -DE/DX = 0.0 ! ! A20 A(4,5,10) 109.5139 -DE/DX = 0.0 ! ! A21 A(4,5,11) 109.2007 -DE/DX = 0.0 ! ! A22 A(6,5,10) 109.8383 -DE/DX = 0.0 ! ! A23 A(6,5,11) 108.6249 -DE/DX = 0.0 ! ! A24 A(10,5,11) 106.4782 -DE/DX = 0.0 ! ! A25 A(5,6,7) 111.0726 -DE/DX = 0.0 ! ! A26 A(5,6,8) 111.1157 -DE/DX = 0.0 ! ! A27 A(5,6,9) 110.9531 -DE/DX = 0.0 ! ! A28 A(7,6,8) 107.7318 -DE/DX = 0.0 ! ! A29 A(7,6,9) 108.1534 -DE/DX = 0.0 ! ! A30 A(8,6,9) 107.6657 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 177.9583 -DE/DX = 0.0 ! ! D2 D(16,1,2,14) -59.4518 -DE/DX = 0.0 ! ! D3 D(16,1,2,15) 56.6393 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) -61.7049 -DE/DX = 0.0 ! ! D5 D(17,1,2,14) 60.885 -DE/DX = 0.0 ! ! D6 D(17,1,2,15) 176.9761 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) 58.0453 -DE/DX = 0.0 ! ! D8 D(18,1,2,14) -179.3648 -DE/DX = 0.0 ! ! D9 D(18,1,2,15) -63.2737 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 119.688 -DE/DX = 0.0 ! ! D11 D(1,2,3,13) -59.5017 -DE/DX = 0.0 ! ! D12 D(14,2,3,4) -3.0828 -DE/DX = 0.0 ! ! D13 D(14,2,3,13) 177.7276 -DE/DX = 0.0 ! ! D14 D(15,2,3,4) -119.3194 -DE/DX = 0.0 ! ! D15 D(15,2,3,13) 61.4909 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) -180.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,12) 0.8305 -DE/DX = 0.0 ! ! D18 D(13,3,4,5) -0.8305 -DE/DX = 0.0 ! ! D19 D(13,3,4,12) -180.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -119.688 -DE/DX = 0.0 ! ! D21 D(3,4,5,10) 3.0828 -DE/DX = 0.0 ! ! D22 D(3,4,5,11) 119.3194 -DE/DX = 0.0 ! ! D23 D(12,4,5,6) 59.5017 -DE/DX = 0.0 ! ! D24 D(12,4,5,10) -177.7276 -DE/DX = 0.0 ! ! D25 D(12,4,5,11) -61.4909 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -177.9583 -DE/DX = 0.0 ! ! D27 D(4,5,6,8) -58.0453 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) 61.7049 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) 59.4518 -DE/DX = 0.0 ! ! D30 D(10,5,6,8) 179.3648 -DE/DX = 0.0 ! ! D31 D(10,5,6,9) -60.885 -DE/DX = 0.0 ! ! D32 D(11,5,6,7) -56.6393 -DE/DX = 0.0 ! ! D33 D(11,5,6,8) 63.2737 -DE/DX = 0.0 ! ! D34 D(11,5,6,9) -176.9761 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.777055D+02 0.115148D+02 0.128119D+02 aniso 0.377888D+02 0.559972D+01 0.623053D+01 xx 0.771347D+02 0.114302D+02 0.127178D+02 yx 0.288314D+01 0.427237D+00 0.475365D+00 yy 0.657789D+02 0.974743D+01 0.108455D+02 zx 0.165675D+02 0.245504D+01 0.273161D+01 zy 0.662030D+01 0.981028D+00 0.109154D+01 zz 0.902028D+02 0.133667D+02 0.148724D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C6H12\ESSELMAN\18-Jun-2 026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\C6H12 E-3-hexene Ci\\0,1\C,0.0690417736,0.0878345086,0.110 4980947\C,-0.0276866499,-0.1974499815,1.6163269208\C,1.314811678,-0.29 625871,2.2814312989\C,1.7484751694,0.4832159173,3.2679431709\C,3.09097 34973,0.3844071888,3.9330475489\C,2.9942450738,0.0991226987,5.43887637 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IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. Job cpu time: 0 days 0 hours 14 minutes 0.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 53.3 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 18 07:30:45 2026.