Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/241367/Gau-177900.inp" -scrdir="/scratch/webmo-1704971/241367/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 177902. 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 8-Apr-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=64GB ------------------------------- #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; ------------------ C6H14 n-hexane c2h ------------------ 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 4 A8 3 D7 0 H 5 B10 4 A9 3 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 3 B13 2 A12 1 D11 0 H 3 B14 2 A13 1 D12 0 H 2 B15 1 A14 3 D13 0 H 2 B16 1 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.52938 B2 1.53061 B3 1.53033 B4 1.53061 B5 1.52938 B6 1.09271 B7 1.09368 B8 1.09368 B9 1.09589 B10 1.09589 B11 1.09702 B12 1.09702 B13 1.09702 B14 1.09702 B15 1.09589 B16 1.09589 B17 1.09271 B18 1.09368 B19 1.09368 A1 113.3064 A2 113.71352 A3 113.71352 A4 113.3064 A5 111.48867 A6 111.17652 A7 111.17652 A8 109.19475 A9 109.19475 A10 109.27807 A11 109.27807 A12 109.16088 A13 109.16088 A14 109.43011 A15 109.43011 A16 111.48867 A17 111.17652 A18 111.17652 D1 180. D2 180. D3 180. D4 180. D5 -59.86557 D6 59.86557 D7 -57.75702 D8 57.75702 D9 -57.76316 D10 57.76316 D11 -57.69846 D12 57.69846 D13 122.11189 D14 -122.11189 D15 180. D16 -59.86557 D17 59.86557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5294 estimate D2E/DX2 ! ! R2 R(1,18) 1.0927 estimate D2E/DX2 ! ! R3 R(1,19) 1.0937 estimate D2E/DX2 ! ! R4 R(1,20) 1.0937 estimate D2E/DX2 ! ! R5 R(2,3) 1.5306 estimate D2E/DX2 ! ! R6 R(2,16) 1.0959 estimate D2E/DX2 ! ! R7 R(2,17) 1.0959 estimate D2E/DX2 ! ! R8 R(3,4) 1.5303 estimate D2E/DX2 ! ! R9 R(3,14) 1.097 estimate D2E/DX2 ! ! R10 R(3,15) 1.097 estimate D2E/DX2 ! ! R11 R(4,5) 1.5306 estimate D2E/DX2 ! ! R12 R(4,12) 1.097 estimate D2E/DX2 ! ! R13 R(4,13) 1.097 estimate D2E/DX2 ! ! R14 R(5,6) 1.5294 estimate D2E/DX2 ! ! R15 R(5,10) 1.0959 estimate D2E/DX2 ! ! R16 R(5,11) 1.0959 estimate D2E/DX2 ! ! R17 R(6,7) 1.0927 estimate D2E/DX2 ! ! R18 R(6,8) 1.0937 estimate D2E/DX2 ! ! R19 R(6,9) 1.0937 estimate D2E/DX2 ! ! A1 A(2,1,18) 111.4887 estimate D2E/DX2 ! ! A2 A(2,1,19) 111.1765 estimate D2E/DX2 ! ! A3 A(2,1,20) 111.1765 estimate D2E/DX2 ! ! A4 A(18,1,19) 107.6535 estimate D2E/DX2 ! ! A5 A(18,1,20) 107.6535 estimate D2E/DX2 ! ! A6 A(19,1,20) 107.5007 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.3064 estimate D2E/DX2 ! ! A8 A(1,2,16) 109.4301 estimate D2E/DX2 ! ! A9 A(1,2,17) 109.4301 estimate D2E/DX2 ! ! A10 A(3,2,16) 109.1948 estimate D2E/DX2 ! ! A11 A(3,2,17) 109.1948 estimate D2E/DX2 ! ! A12 A(16,2,17) 106.0261 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.7135 estimate D2E/DX2 ! ! A14 A(2,3,14) 109.1609 estimate D2E/DX2 ! ! A15 A(2,3,15) 109.1609 estimate D2E/DX2 ! ! A16 A(4,3,14) 109.2781 estimate D2E/DX2 ! ! A17 A(4,3,15) 109.2781 estimate D2E/DX2 ! ! A18 A(14,3,15) 105.9592 estimate D2E/DX2 ! ! A19 A(3,4,5) 113.7135 estimate D2E/DX2 ! ! A20 A(3,4,12) 109.2781 estimate D2E/DX2 ! ! A21 A(3,4,13) 109.2781 estimate D2E/DX2 ! ! A22 A(5,4,12) 109.1609 estimate D2E/DX2 ! ! A23 A(5,4,13) 109.1609 estimate D2E/DX2 ! ! A24 A(12,4,13) 105.9592 estimate D2E/DX2 ! ! A25 A(4,5,6) 113.3064 estimate D2E/DX2 ! ! A26 A(4,5,10) 109.1948 estimate D2E/DX2 ! ! A27 A(4,5,11) 109.1948 estimate D2E/DX2 ! ! A28 A(6,5,10) 109.4301 estimate D2E/DX2 ! ! A29 A(6,5,11) 109.4301 estimate D2E/DX2 ! ! A30 A(10,5,11) 106.0261 estimate D2E/DX2 ! ! A31 A(5,6,7) 111.4887 estimate D2E/DX2 ! ! A32 A(5,6,8) 111.1765 estimate D2E/DX2 ! ! A33 A(5,6,9) 111.1765 estimate D2E/DX2 ! ! A34 A(7,6,8) 107.6535 estimate D2E/DX2 ! ! A35 A(7,6,9) 107.6535 estimate D2E/DX2 ! ! A36 A(8,6,9) 107.5007 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(18,1,2,16) -57.8881 estimate D2E/DX2 ! ! D3 D(18,1,2,17) 57.8881 estimate D2E/DX2 ! ! D4 D(19,1,2,3) -59.8656 estimate D2E/DX2 ! ! D5 D(19,1,2,16) 62.2463 estimate D2E/DX2 ! ! D6 D(19,1,2,17) 178.0225 estimate D2E/DX2 ! ! D7 D(20,1,2,3) 59.8656 estimate D2E/DX2 ! ! D8 D(20,1,2,16) -178.0225 estimate D2E/DX2 ! ! D9 D(20,1,2,17) -62.2463 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,14) -57.6985 estimate D2E/DX2 ! ! D12 D(1,2,3,15) 57.6985 estimate D2E/DX2 ! ! D13 D(16,2,3,4) 57.757 estimate D2E/DX2 ! ! D14 D(16,2,3,14) -179.9414 estimate D2E/DX2 ! ! D15 D(16,2,3,15) -64.5445 estimate D2E/DX2 ! ! D16 D(17,2,3,4) -57.757 estimate D2E/DX2 ! ! D17 D(17,2,3,14) 64.5445 estimate D2E/DX2 ! ! D18 D(17,2,3,15) 179.9414 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,12) -57.7632 estimate D2E/DX2 ! ! D21 D(2,3,4,13) 57.7632 estimate D2E/DX2 ! ! D22 D(14,3,4,5) 57.7632 estimate D2E/DX2 ! ! D23 D(14,3,4,12) 180.0 estimate D2E/DX2 ! ! D24 D(14,3,4,13) -64.4737 estimate D2E/DX2 ! ! D25 D(15,3,4,5) -57.7632 estimate D2E/DX2 ! ! D26 D(15,3,4,12) 64.4737 estimate D2E/DX2 ! ! D27 D(15,3,4,13) 180.0 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D29 D(3,4,5,10) -57.757 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 57.757 estimate D2E/DX2 ! ! D31 D(12,4,5,6) 57.6985 estimate D2E/DX2 ! ! D32 D(12,4,5,10) 179.9414 estimate D2E/DX2 ! ! D33 D(12,4,5,11) -64.5445 estimate D2E/DX2 ! ! D34 D(13,4,5,6) -57.6985 estimate D2E/DX2 ! ! D35 D(13,4,5,10) 64.5445 estimate D2E/DX2 ! ! D36 D(13,4,5,11) -179.9414 estimate D2E/DX2 ! ! D37 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D38 D(4,5,6,8) -59.8656 estimate D2E/DX2 ! ! D39 D(4,5,6,9) 59.8656 estimate D2E/DX2 ! ! D40 D(10,5,6,7) 57.8881 estimate D2E/DX2 ! ! D41 D(10,5,6,8) 178.0225 estimate D2E/DX2 ! ! D42 D(10,5,6,9) -62.2463 estimate D2E/DX2 ! ! D43 D(11,5,6,7) -57.8881 estimate D2E/DX2 ! ! D44 D(11,5,6,8) 62.2463 estimate D2E/DX2 ! ! D45 D(11,5,6,9) -178.0225 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= 110 maximum allowed number of steps= 120. 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 1.529380 3 6 0 1.405716 0.000000 2.134963 4 6 0 1.416590 0.000000 3.665259 5 6 0 2.822306 0.000000 4.270842 6 6 0 2.822306 0.000000 5.800222 7 1 0 3.839058 0.000000 6.200499 8 1 0 2.310323 0.881995 6.195305 9 1 0 2.310323 -0.881995 6.195305 10 1 0 3.371674 -0.875364 3.906288 11 1 0 3.371674 0.875364 3.906288 12 1 0 0.866819 0.875881 4.031358 13 1 0 0.866819 -0.875881 4.031358 14 1 0 1.955487 -0.875881 1.768864 15 1 0 1.955487 0.875881 1.768864 16 1 0 -0.549368 0.875364 1.893934 17 1 0 -0.549368 -0.875364 1.893934 18 1 0 -1.016752 0.000000 -0.400277 19 1 0 0.511983 0.881995 -0.395083 20 1 0 0.511983 -0.881995 -0.395083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529380 0.000000 3 C 2.556189 1.530610 0.000000 4 C 3.929485 2.562949 1.530335 0.000000 5 C 5.119131 3.934593 2.562949 1.530610 0.000000 6 C 6.450425 5.119131 3.929485 2.556189 1.529380 7 H 7.292774 6.046298 4.738115 3.506536 2.181137 8 H 6.670631 5.280754 4.252365 2.824501 2.177981 9 H 6.670631 5.280754 4.252365 2.824501 2.177981 10 H 5.233883 4.217125 2.787265 2.155623 1.095886 11 H 5.233883 4.217125 2.787265 2.155623 1.095886 12 H 4.215494 2.788985 2.157288 1.097016 2.156026 13 H 4.215494 2.788985 2.157288 1.097016 2.156026 14 H 2.778485 2.156026 1.097016 2.157288 2.788985 15 H 2.778485 2.156026 1.097016 2.157288 2.788985 16 H 2.157557 1.095886 2.155623 2.787265 4.217125 17 H 2.157557 1.095886 2.155623 2.787265 4.217125 18 H 1.092706 2.181137 3.506536 4.738115 6.046298 19 H 1.093678 2.177981 2.824501 4.252365 5.280754 20 H 1.093678 2.177981 2.824501 4.252365 5.280754 6 7 8 9 10 6 C 0.000000 7 H 1.092706 0.000000 8 H 1.093678 1.764929 0.000000 9 H 1.093678 1.764929 1.763990 0.000000 10 H 2.157557 2.499623 3.074797 2.523115 0.000000 11 H 2.157557 2.499623 2.523115 3.074797 1.750728 12 H 2.778485 3.782399 2.601232 3.139506 3.058889 13 H 2.778485 3.782399 3.139506 2.601232 2.507976 14 H 4.215494 4.894323 4.775920 4.440645 2.564014 15 H 4.215494 4.894323 4.440645 4.775920 3.105000 16 H 5.233883 6.210559 5.165237 5.456000 4.742277 17 H 5.233883 6.210559 5.456000 5.165237 4.407282 18 H 7.292774 8.194458 7.439694 7.439694 6.210559 19 H 6.670631 7.439694 6.831343 7.055416 5.456000 20 H 6.670631 7.439694 7.055416 6.831343 5.165237 11 12 13 14 15 11 H 0.000000 12 H 2.507976 0.000000 13 H 3.058889 1.751762 0.000000 14 H 3.105000 3.061494 2.510792 0.000000 15 H 2.564014 2.510792 3.061494 1.751762 0.000000 16 H 4.407282 2.564014 3.105000 3.058889 2.507976 17 H 4.742277 3.105000 2.564014 2.507976 3.058889 18 H 6.210559 4.894323 4.894323 3.782399 3.782399 19 H 5.165237 4.440645 4.775920 3.139506 2.601232 20 H 5.456000 4.775920 4.440645 2.601232 3.139506 16 17 18 19 20 16 H 0.000000 17 H 1.750728 0.000000 18 H 2.499623 2.499623 0.000000 19 H 2.523115 3.074797 1.764929 0.000000 20 H 3.074797 2.523115 1.764929 1.763990 0.000000 Stoichiometry C6H14 Framework group C2H[SGH(C6H2),X(H12)] Deg. of freedom 16 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411153 2.900111 0.000000 2 6 0 -1.411153 1.370731 0.000000 3 6 0 -0.005437 0.765148 0.000000 4 6 0 0.005437 -0.765148 0.000000 5 6 0 1.411153 -1.370731 0.000000 6 6 0 1.411153 -2.900111 0.000000 7 1 0 2.427905 -3.300388 -0.000000 8 1 0 0.899170 -3.295194 0.881995 9 1 0 0.899170 -3.295194 -0.881995 10 1 0 1.960521 -1.006177 -0.875364 11 1 0 1.960521 -1.006177 0.875364 12 1 0 -0.544334 -1.131247 0.875881 13 1 0 -0.544334 -1.131247 -0.875881 14 1 0 0.544334 1.131247 -0.875881 15 1 0 0.544334 1.131247 0.875881 16 1 0 -1.960521 1.006177 0.875364 17 1 0 -1.960521 1.006177 -0.875364 18 1 0 -2.427905 3.300388 -0.000000 19 1 0 -0.899170 3.295194 0.881995 20 1 0 -0.899170 3.295194 -0.881995 --------------------------------------------------------------------- Rotational constants (GHZ): 14.6705784 1.1291573 1.0906248 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 86 symmetry adapted cartesian basis functions of AG symmetry. There are 43 symmetry adapted cartesian basis functions of BG symmetry. There are 43 symmetry adapted cartesian basis functions of AU symmetry. There are 86 symmetry adapted cartesian basis functions of BU symmetry. There are 80 symmetry adapted basis functions of AG symmetry. There are 43 symmetry adapted basis functions of BG symmetry. There are 43 symmetry adapted basis functions of AU symmetry. There are 80 symmetry adapted basis functions of BU symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 243.6918848944 Hartrees. NAtoms= 20 NActive= 20 NUniq= 7 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= 246 RedAO= T EigKep= 7.06D-06 NBF= 80 43 43 80 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 80 43 43 80 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 (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (AU) (BG) Virtual (AG) (BU) (AU) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BG) (AG) (BU) (AU) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (AU) (BU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AU) (AG) (AU) (BG) (BU) (AU) (BG) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (BG) (AG) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (AU) (AU) (BG) (BG) (AU) (BU) (BG) (AG) (AU) (BU) (AG) (AG) (BG) (BU) (BU) (AU) (AG) (AU) (BG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (BG) (AU) (AU) (BG) (AG) (BG) (BU) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (AG) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (BG) (AG) (AU) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (BG) (BU) (AU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=578004465. 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) = -237.159412016 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0052 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AU) (AG) (BG) (AG) Virtual (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (AU) (AG) (AG) (BU) (BG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (BU) (BG) (AG) (AU) (AU) (BU) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (AG) (AU) (BU) (AG) (AU) (BG) (BU) (AU) (BG) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AU) (AU) (BG) (BG) (AU) (BG) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (BU) (BU) (AU) (AG) (BG) (AG) (AU) (BG) (BG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (AU) (BU) (BG) (BU) (AG) (AU) (BG) (AU) (AU) (BG) (AG) (BU) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (BG) (AG) (BG) (AU) (AU) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (BG) (AU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.16203 -10.16202 -10.16003 -10.15980 -10.15531 Alpha occ. eigenvalues -- -10.15531 -0.80696 -0.76890 -0.71011 -0.64015 Alpha occ. eigenvalues -- -0.58356 -0.57623 -0.48061 -0.44739 -0.43722 Alpha occ. eigenvalues -- -0.42315 -0.40130 -0.38397 -0.38067 -0.35686 Alpha occ. eigenvalues -- -0.34358 -0.32928 -0.32757 -0.32215 -0.31337 Alpha virt. eigenvalues -- 0.00864 0.01555 0.02210 0.02915 0.03518 Alpha virt. eigenvalues -- 0.04596 0.05369 0.05829 0.06133 0.06898 Alpha virt. eigenvalues -- 0.07635 0.08404 0.08924 0.09141 0.10418 Alpha virt. eigenvalues -- 0.11040 0.12529 0.12831 0.14535 0.15546 Alpha virt. eigenvalues -- 0.16384 0.16690 0.17469 0.19430 0.19432 Alpha virt. eigenvalues -- 0.19474 0.19855 0.20258 0.20415 0.21141 Alpha virt. eigenvalues -- 0.21883 0.22683 0.23605 0.24433 0.24889 Alpha virt. eigenvalues -- 0.24963 0.26601 0.27174 0.29019 0.30290 Alpha virt. eigenvalues -- 0.30421 0.31251 0.31320 0.39267 0.39506 Alpha virt. eigenvalues -- 0.40096 0.41445 0.45138 0.45452 0.45809 Alpha virt. eigenvalues -- 0.46728 0.50490 0.50534 0.51814 0.53499 Alpha virt. eigenvalues -- 0.55386 0.55806 0.57722 0.58109 0.59187 Alpha virt. eigenvalues -- 0.61029 0.61312 0.62365 0.62600 0.62857 Alpha virt. eigenvalues -- 0.62910 0.65606 0.65700 0.66613 0.68086 Alpha virt. eigenvalues -- 0.70316 0.71383 0.71978 0.73336 0.74232 Alpha virt. eigenvalues -- 0.74630 0.75886 0.76342 0.87453 0.88277 Alpha virt. eigenvalues -- 0.89001 0.89645 0.89915 0.90157 0.91893 Alpha virt. eigenvalues -- 0.92291 0.94041 0.96508 1.02468 1.02838 Alpha virt. eigenvalues -- 1.03104 1.04806 1.05051 1.11597 1.13380 Alpha virt. eigenvalues -- 1.19099 1.19739 1.23072 1.23339 1.26142 Alpha virt. eigenvalues -- 1.27424 1.28544 1.29670 1.33789 1.34198 Alpha virt. eigenvalues -- 1.36193 1.40787 1.40896 1.43759 1.47320 Alpha virt. eigenvalues -- 1.47679 1.48190 1.49709 1.68260 1.68624 Alpha virt. eigenvalues -- 1.71167 1.71842 1.74866 1.76873 1.76966 Alpha virt. eigenvalues -- 1.77331 1.86420 1.87520 1.89668 1.95386 Alpha virt. eigenvalues -- 1.98587 2.03660 2.06992 2.13379 2.15453 Alpha virt. eigenvalues -- 2.17635 2.17845 2.18657 2.20964 2.24177 Alpha virt. eigenvalues -- 2.24217 2.27070 2.29102 2.30863 2.34010 Alpha virt. eigenvalues -- 2.34966 2.35039 2.36033 2.38289 2.41232 Alpha virt. eigenvalues -- 2.42611 2.43652 2.45471 2.47123 2.49582 Alpha virt. eigenvalues -- 2.49956 2.52948 2.60810 2.63405 2.66647 Alpha virt. eigenvalues -- 2.68030 2.69420 2.69540 2.70257 2.70368 Alpha virt. eigenvalues -- 2.75767 2.80330 2.81152 2.83708 2.86393 Alpha virt. eigenvalues -- 2.89503 2.93376 3.01524 3.06840 3.16038 Alpha virt. eigenvalues -- 3.23036 3.23331 3.25559 3.26284 3.27157 Alpha virt. eigenvalues -- 3.31493 3.32095 3.34561 3.34563 3.39826 Alpha virt. eigenvalues -- 3.41141 3.44548 3.45418 3.45423 3.48015 Alpha virt. eigenvalues -- 3.48816 3.54568 3.55287 3.57856 3.58976 Alpha virt. eigenvalues -- 3.60701 3.61374 3.61447 3.61878 3.63548 Alpha virt. eigenvalues -- 3.66050 3.66348 3.66737 3.71334 3.73628 Alpha virt. eigenvalues -- 3.97310 4.00059 4.20714 4.21586 4.24109 Alpha virt. eigenvalues -- 4.24196 4.24379 4.25066 4.28665 4.34486 Alpha virt. eigenvalues -- 4.36070 4.40656 4.48283 4.57912 4.59236 Alpha virt. eigenvalues -- 23.89369 23.89567 23.94964 23.98713 24.06216 Alpha virt. eigenvalues -- 24.07460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.258659 0.098575 0.100880 -0.107187 -0.006391 -0.000649 2 C 0.098575 5.317601 -0.074054 0.241698 -0.076793 -0.006391 3 C 0.100880 -0.074054 5.803319 -0.516798 0.241698 -0.107187 4 C -0.107187 0.241698 -0.516798 5.803319 -0.074054 0.100880 5 C -0.006391 -0.076793 0.241698 -0.074054 5.317601 0.098575 6 C -0.000649 -0.006391 -0.107187 0.100880 0.098575 5.258659 7 H 0.000035 0.000139 0.002467 0.024369 -0.045723 0.396930 8 H -0.000017 0.000275 -0.000983 -0.015134 -0.044665 0.429520 9 H -0.000017 0.000275 -0.000983 -0.015134 -0.044665 0.429520 10 H 0.000257 -0.000631 -0.014419 -0.048263 0.429626 -0.031972 11 H 0.000257 -0.000631 -0.014419 -0.048263 0.429626 -0.031972 12 H -0.000535 -0.004352 -0.085554 0.487084 -0.072198 0.003902 13 H -0.000535 -0.004352 -0.085554 0.487084 -0.072198 0.003902 14 H 0.003902 -0.072198 0.487084 -0.085554 -0.004352 -0.000535 15 H 0.003902 -0.072198 0.487084 -0.085554 -0.004352 -0.000535 16 H -0.031972 0.429626 -0.048263 -0.014419 -0.000631 0.000257 17 H -0.031972 0.429626 -0.048263 -0.014419 -0.000631 0.000257 18 H 0.396930 -0.045723 0.024369 0.002467 0.000139 0.000035 19 H 0.429520 -0.044665 -0.015134 -0.000983 0.000275 -0.000017 20 H 0.429520 -0.044665 -0.015134 -0.000983 0.000275 -0.000017 7 8 9 10 11 12 1 C 0.000035 -0.000017 -0.000017 0.000257 0.000257 -0.000535 2 C 0.000139 0.000275 0.000275 -0.000631 -0.000631 -0.004352 3 C 0.002467 -0.000983 -0.000983 -0.014419 -0.014419 -0.085554 4 C 0.024369 -0.015134 -0.015134 -0.048263 -0.048263 0.487084 5 C -0.045723 -0.044665 -0.044665 0.429626 0.429626 -0.072198 6 C 0.396930 0.429520 0.429520 -0.031972 -0.031972 0.003902 7 H 0.578737 -0.029934 -0.029934 -0.005218 -0.005218 -0.000178 8 H -0.029934 0.580886 -0.036452 0.008223 -0.007801 0.003805 9 H -0.029934 -0.036452 0.580886 -0.007801 0.008223 -0.000334 10 H -0.005218 0.008223 -0.007801 0.615321 -0.046607 0.009156 11 H -0.005218 -0.007801 0.008223 -0.046607 0.615321 -0.009046 12 H -0.000178 0.003805 -0.000334 0.009156 -0.009046 0.613015 13 H -0.000178 -0.000334 0.003805 -0.009046 0.009156 -0.049225 14 H -0.000009 -0.000014 0.000066 0.004013 -0.000398 0.009253 15 H -0.000009 0.000066 -0.000014 -0.000398 0.004013 -0.008551 16 H 0.000001 -0.000016 0.000007 -0.000027 0.000084 0.004013 17 H 0.000001 0.000007 -0.000016 0.000084 -0.000027 -0.000398 18 H 0.000000 0.000000 0.000000 0.000001 0.000001 -0.000009 19 H 0.000000 0.000000 -0.000000 0.000007 -0.000016 0.000066 20 H 0.000000 -0.000000 0.000000 -0.000016 0.000007 -0.000014 13 14 15 16 17 18 1 C -0.000535 0.003902 0.003902 -0.031972 -0.031972 0.396930 2 C -0.004352 -0.072198 -0.072198 0.429626 0.429626 -0.045723 3 C -0.085554 0.487084 0.487084 -0.048263 -0.048263 0.024369 4 C 0.487084 -0.085554 -0.085554 -0.014419 -0.014419 0.002467 5 C -0.072198 -0.004352 -0.004352 -0.000631 -0.000631 0.000139 6 C 0.003902 -0.000535 -0.000535 0.000257 0.000257 0.000035 7 H -0.000178 -0.000009 -0.000009 0.000001 0.000001 0.000000 8 H -0.000334 -0.000014 0.000066 -0.000016 0.000007 0.000000 9 H 0.003805 0.000066 -0.000014 0.000007 -0.000016 0.000000 10 H -0.009046 0.004013 -0.000398 -0.000027 0.000084 0.000001 11 H 0.009156 -0.000398 0.004013 0.000084 -0.000027 0.000001 12 H -0.049225 0.009253 -0.008551 0.004013 -0.000398 -0.000009 13 H 0.613015 -0.008551 0.009253 -0.000398 0.004013 -0.000009 14 H -0.008551 0.613015 -0.049225 0.009156 -0.009046 -0.000178 15 H 0.009253 -0.049225 0.613015 -0.009046 0.009156 -0.000178 16 H -0.000398 0.009156 -0.009046 0.615321 -0.046607 -0.005218 17 H 0.004013 -0.009046 0.009156 -0.046607 0.615321 -0.005218 18 H -0.000009 -0.000178 -0.000178 -0.005218 -0.005218 0.578737 19 H -0.000014 -0.000334 0.003805 -0.007801 0.008223 -0.029934 20 H 0.000066 0.003805 -0.000334 0.008223 -0.007801 -0.029934 19 20 1 C 0.429520 0.429520 2 C -0.044665 -0.044665 3 C -0.015134 -0.015134 4 C -0.000983 -0.000983 5 C 0.000275 0.000275 6 C -0.000017 -0.000017 7 H 0.000000 0.000000 8 H 0.000000 -0.000000 9 H -0.000000 0.000000 10 H 0.000007 -0.000016 11 H -0.000016 0.000007 12 H 0.000066 -0.000014 13 H -0.000014 0.000066 14 H -0.000334 0.003805 15 H 0.003805 -0.000334 16 H -0.007801 0.008223 17 H 0.008223 -0.007801 18 H -0.029934 -0.029934 19 H 0.580886 -0.036452 20 H -0.036452 0.580886 Mulliken charges: 1 1 C -0.543164 2 C -0.071163 3 C -0.120157 4 C -0.120157 5 C -0.071163 6 C -0.543164 7 H 0.113724 8 H 0.112569 9 H 0.112569 10 H 0.097710 11 H 0.097710 12 H 0.100101 13 H 0.100101 14 H 0.100101 15 H 0.100101 16 H 0.097710 17 H 0.097710 18 H 0.113724 19 H 0.112569 20 H 0.112569 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.204302 2 C 0.124257 3 C 0.080045 4 C 0.080045 5 C 0.124257 6 C -0.204302 Electronic spatial extent (au): = 1143.2930 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= -42.6152 YY= -43.9197 ZZ= -41.4534 XY= 0.0647 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0475 YY= -1.2569 ZZ= 1.2094 XY= 0.0647 XZ= 0.0000 YZ= 0.0000 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= -446.4860 YYYY= -1134.2128 ZZZZ= -89.5369 XXXY= 261.9869 XXXZ= -0.0000 YYYX= 277.9038 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -256.7221 XXZZ= -89.5659 YYZZ= -193.7901 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 91.8619 N-N= 2.436918848944D+02 E-N=-1.035605689672D+03 KE= 2.359258259674D+02 Symmetry AG KE= 1.135157525683D+02 Symmetry BG KE= 6.049579108938D+00 Symmetry AU KE= 5.868911401994D+00 Symmetry BU KE= 1.104915828882D+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 -0.000017460 -0.000000000 -0.000029401 2 6 -0.000047091 0.000000000 -0.000055337 3 6 0.000015337 0.000000000 0.000046810 4 6 -0.000015337 0.000000000 -0.000046810 5 6 0.000047091 0.000000000 0.000055337 6 6 0.000017460 0.000000000 0.000029401 7 1 -0.000025183 -0.000000000 -0.000001838 8 1 -0.000002186 0.000009263 0.000019089 9 1 -0.000002186 -0.000009263 0.000019089 10 1 0.000010887 0.000000398 -0.000040336 11 1 0.000010887 -0.000000398 -0.000040336 12 1 -0.000015123 -0.000008695 0.000001637 13 1 -0.000015123 0.000008695 0.000001637 14 1 0.000015123 0.000008695 -0.000001637 15 1 0.000015123 -0.000008695 -0.000001637 16 1 -0.000010887 -0.000000398 0.000040336 17 1 -0.000010887 0.000000398 0.000040336 18 1 0.000025183 -0.000000000 0.000001838 19 1 0.000002186 0.000009263 -0.000019089 20 1 0.000002186 -0.000009263 -0.000019089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055337 RMS 0.000022006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067447 RMS 0.000017346 Search for a local minimum. Step number 1 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00361 0.00361 0.00365 0.00377 0.00377 Eigenvalues --- 0.03413 0.03413 0.03456 0.03456 0.04796 Eigenvalues --- 0.04796 0.04810 0.04810 0.05458 0.05458 Eigenvalues --- 0.05501 0.05501 0.08465 0.08465 0.08531 Eigenvalues --- 0.08531 0.12299 0.12299 0.12347 0.12347 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21901 0.21901 0.21908 0.21908 Eigenvalues --- 0.29367 0.29367 0.29393 0.29481 0.29481 Eigenvalues --- 0.34014 0.34014 0.34014 0.34014 0.34141 Eigenvalues --- 0.34141 0.34141 0.34141 0.34391 0.34391 Eigenvalues --- 0.34391 0.34391 0.34502 0.34502 RFO step: Lambda=-1.81251600D-07 EMin= 3.61030419D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020120 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.73D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89011 0.00007 0.00000 0.00022 0.00022 2.89033 R2 2.06491 -0.00002 0.00000 -0.00007 -0.00007 2.06484 R3 2.06675 0.00002 0.00000 0.00005 0.00005 2.06680 R4 2.06675 0.00002 0.00000 0.00005 0.00005 2.06680 R5 2.89243 0.00007 0.00000 0.00023 0.00023 2.89266 R6 2.07093 0.00002 0.00000 0.00005 0.00005 2.07098 R7 2.07093 0.00002 0.00000 0.00005 0.00005 2.07098 R8 2.89191 -0.00000 0.00000 -0.00001 -0.00001 2.89191 R9 2.07306 0.00000 0.00000 0.00000 0.00000 2.07306 R10 2.07306 0.00000 0.00000 0.00000 0.00000 2.07306 R11 2.89243 0.00007 0.00000 0.00023 0.00023 2.89266 R12 2.07306 0.00000 0.00000 0.00000 0.00000 2.07306 R13 2.07306 0.00000 0.00000 0.00000 0.00000 2.07306 R14 2.89011 0.00007 0.00000 0.00022 0.00022 2.89033 R15 2.07093 0.00002 0.00000 0.00005 0.00005 2.07098 R16 2.07093 0.00002 0.00000 0.00005 0.00005 2.07098 R17 2.06491 -0.00002 0.00000 -0.00007 -0.00007 2.06484 R18 2.06675 0.00002 0.00000 0.00005 0.00005 2.06680 R19 2.06675 0.00002 0.00000 0.00005 0.00005 2.06680 A1 1.94584 0.00000 0.00000 0.00000 0.00000 1.94585 A2 1.94040 0.00002 0.00000 0.00011 0.00011 1.94051 A3 1.94040 0.00002 0.00000 0.00011 0.00011 1.94051 A4 1.87891 -0.00001 0.00000 -0.00009 -0.00009 1.87882 A5 1.87891 -0.00001 0.00000 -0.00009 -0.00009 1.87882 A6 1.87624 -0.00001 0.00000 -0.00005 -0.00005 1.87619 A7 1.97757 0.00000 0.00000 0.00008 0.00008 1.97765 A8 1.90992 0.00002 0.00000 0.00024 0.00024 1.91015 A9 1.90992 0.00002 0.00000 0.00024 0.00024 1.91015 A10 1.90581 -0.00001 0.00000 -0.00016 -0.00016 1.90565 A11 1.90581 -0.00001 0.00000 -0.00016 -0.00016 1.90565 A12 1.85050 -0.00001 0.00000 -0.00027 -0.00027 1.85023 A13 1.98468 0.00000 0.00000 0.00004 0.00004 1.98472 A14 1.90522 0.00001 0.00000 0.00008 0.00008 1.90530 A15 1.90522 0.00001 0.00000 0.00008 0.00008 1.90530 A16 1.90726 -0.00000 0.00000 -0.00002 -0.00002 1.90724 A17 1.90726 -0.00000 0.00000 -0.00002 -0.00002 1.90724 A18 1.84934 -0.00001 0.00000 -0.00017 -0.00017 1.84917 A19 1.98468 0.00000 0.00000 0.00004 0.00004 1.98472 A20 1.90726 -0.00000 0.00000 -0.00002 -0.00002 1.90724 A21 1.90726 -0.00000 0.00000 -0.00002 -0.00002 1.90724 A22 1.90522 0.00001 0.00000 0.00008 0.00008 1.90530 A23 1.90522 0.00001 0.00000 0.00008 0.00008 1.90530 A24 1.84934 -0.00001 0.00000 -0.00017 -0.00017 1.84917 A25 1.97757 0.00000 0.00000 0.00008 0.00008 1.97765 A26 1.90581 -0.00001 0.00000 -0.00016 -0.00016 1.90565 A27 1.90581 -0.00001 0.00000 -0.00016 -0.00016 1.90565 A28 1.90992 0.00002 0.00000 0.00024 0.00024 1.91015 A29 1.90992 0.00002 0.00000 0.00024 0.00024 1.91015 A30 1.85050 -0.00001 0.00000 -0.00027 -0.00027 1.85023 A31 1.94584 0.00000 0.00000 0.00000 0.00000 1.94585 A32 1.94040 0.00002 0.00000 0.00011 0.00011 1.94051 A33 1.94040 0.00002 0.00000 0.00011 0.00011 1.94051 A34 1.87891 -0.00001 0.00000 -0.00009 -0.00009 1.87882 A35 1.87891 -0.00001 0.00000 -0.00009 -0.00009 1.87882 A36 1.87624 -0.00001 0.00000 -0.00005 -0.00005 1.87619 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01034 -0.00000 0.00000 0.00003 0.00003 -1.01031 D3 1.01034 0.00000 0.00000 -0.00003 -0.00003 1.01031 D4 -1.04485 -0.00000 0.00000 -0.00004 -0.00004 -1.04489 D5 1.08640 -0.00000 0.00000 -0.00001 -0.00001 1.08639 D6 3.10708 0.00000 0.00000 -0.00007 -0.00007 3.10701 D7 1.04485 0.00000 0.00000 0.00004 0.00004 1.04489 D8 -3.10708 -0.00000 0.00000 0.00007 0.00007 -3.10701 D9 -1.08640 0.00000 0.00000 0.00001 0.00001 -1.08639 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.00703 0.00000 0.00000 0.00006 0.00006 -1.00697 D12 1.00703 -0.00000 0.00000 -0.00006 -0.00006 1.00697 D13 1.00805 -0.00002 0.00000 -0.00025 -0.00025 1.00780 D14 -3.14057 -0.00001 0.00000 -0.00019 -0.00019 -3.14076 D15 -1.12651 -0.00002 0.00000 -0.00031 -0.00031 -1.12682 D16 -1.00805 0.00002 0.00000 0.00025 0.00025 -1.00780 D17 1.12651 0.00002 0.00000 0.00031 0.00031 1.12682 D18 3.14057 0.00001 0.00000 0.00019 0.00019 3.14076 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -1.00816 0.00001 0.00000 0.00011 0.00011 -1.00804 D21 1.00816 -0.00001 0.00000 -0.00011 -0.00011 1.00804 D22 1.00816 -0.00001 0.00000 -0.00011 -0.00011 1.00804 D23 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D24 -1.12528 -0.00001 0.00000 -0.00023 -0.00023 -1.12551 D25 -1.00816 0.00001 0.00000 0.00011 0.00011 -1.00804 D26 1.12528 0.00001 0.00000 0.00023 0.00023 1.12551 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.00805 0.00002 0.00000 0.00025 0.00025 -1.00780 D30 1.00805 -0.00002 0.00000 -0.00025 -0.00025 1.00780 D31 1.00703 -0.00000 0.00000 -0.00006 -0.00006 1.00697 D32 3.14057 0.00001 0.00000 0.00019 0.00019 3.14076 D33 -1.12651 -0.00002 0.00000 -0.00031 -0.00031 -1.12682 D34 -1.00703 0.00000 0.00000 0.00006 0.00006 -1.00697 D35 1.12651 0.00002 0.00000 0.00031 0.00031 1.12682 D36 -3.14057 -0.00001 0.00000 -0.00019 -0.00019 -3.14076 D37 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D38 -1.04485 -0.00000 0.00000 -0.00004 -0.00004 -1.04489 D39 1.04485 0.00000 0.00000 0.00004 0.00004 1.04489 D40 1.01034 0.00000 0.00000 -0.00003 -0.00003 1.01031 D41 3.10708 0.00000 0.00000 -0.00007 -0.00007 3.10701 D42 -1.08640 0.00000 0.00000 0.00001 0.00001 -1.08639 D43 -1.01034 -0.00000 0.00000 0.00003 0.00003 -1.01031 D44 1.08640 -0.00000 0.00000 -0.00001 -0.00001 1.08639 D45 -3.10708 -0.00000 0.00000 0.00007 0.00007 -3.10701 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000722 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-9.061753D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5294 -DE/DX = 0.0001 ! ! R2 R(1,18) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5306 -DE/DX = 0.0001 ! ! R6 R(2,16) 1.0959 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0959 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5303 -DE/DX = 0.0 ! ! R9 R(3,14) 1.097 -DE/DX = 0.0 ! ! R10 R(3,15) 1.097 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5306 -DE/DX = 0.0001 ! ! R12 R(4,12) 1.097 -DE/DX = 0.0 ! ! R13 R(4,13) 1.097 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5294 -DE/DX = 0.0001 ! ! R15 R(5,10) 1.0959 -DE/DX = 0.0 ! ! R16 R(5,11) 1.0959 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0927 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0937 -DE/DX = 0.0 ! ! R19 R(6,9) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,18) 111.4887 -DE/DX = 0.0 ! ! A2 A(2,1,19) 111.1765 -DE/DX = 0.0 ! ! A3 A(2,1,20) 111.1765 -DE/DX = 0.0 ! ! A4 A(18,1,19) 107.6535 -DE/DX = 0.0 ! ! A5 A(18,1,20) 107.6535 -DE/DX = 0.0 ! ! A6 A(19,1,20) 107.5007 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3064 -DE/DX = 0.0 ! ! A8 A(1,2,16) 109.4301 -DE/DX = 0.0 ! ! A9 A(1,2,17) 109.4301 -DE/DX = 0.0 ! ! A10 A(3,2,16) 109.1948 -DE/DX = 0.0 ! ! A11 A(3,2,17) 109.1948 -DE/DX = 0.0 ! ! A12 A(16,2,17) 106.0261 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.7135 -DE/DX = 0.0 ! ! A14 A(2,3,14) 109.1609 -DE/DX = 0.0 ! ! A15 A(2,3,15) 109.1609 -DE/DX = 0.0 ! ! A16 A(4,3,14) 109.2781 -DE/DX = 0.0 ! ! A17 A(4,3,15) 109.2781 -DE/DX = 0.0 ! ! A18 A(14,3,15) 105.9592 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.7135 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.2781 -DE/DX = 0.0 ! ! A21 A(3,4,13) 109.2781 -DE/DX = 0.0 ! ! A22 A(5,4,12) 109.1609 -DE/DX = 0.0 ! ! A23 A(5,4,13) 109.1609 -DE/DX = 0.0 ! ! A24 A(12,4,13) 105.9592 -DE/DX = 0.0 ! ! A25 A(4,5,6) 113.3064 -DE/DX = 0.0 ! ! A26 A(4,5,10) 109.1948 -DE/DX = 0.0 ! ! A27 A(4,5,11) 109.1948 -DE/DX = 0.0 ! ! A28 A(6,5,10) 109.4301 -DE/DX = 0.0 ! ! A29 A(6,5,11) 109.4301 -DE/DX = 0.0 ! ! A30 A(10,5,11) 106.0261 -DE/DX = 0.0 ! ! A31 A(5,6,7) 111.4887 -DE/DX = 0.0 ! ! A32 A(5,6,8) 111.1765 -DE/DX = 0.0 ! ! A33 A(5,6,9) 111.1765 -DE/DX = 0.0 ! ! A34 A(7,6,8) 107.6535 -DE/DX = 0.0 ! ! A35 A(7,6,9) 107.6535 -DE/DX = 0.0 ! ! A36 A(8,6,9) 107.5007 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(18,1,2,16) -57.8881 -DE/DX = 0.0 ! ! D3 D(18,1,2,17) 57.8881 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) -59.8656 -DE/DX = 0.0 ! ! D5 D(19,1,2,16) 62.2463 -DE/DX = 0.0 ! ! D6 D(19,1,2,17) 178.0225 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 59.8656 -DE/DX = 0.0 ! ! D8 D(20,1,2,16) -178.0225 -DE/DX = 0.0 ! ! D9 D(20,1,2,17) -62.2463 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -57.6985 -DE/DX = 0.0 ! ! D12 D(1,2,3,15) 57.6985 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) 57.757 -DE/DX = 0.0 ! ! D14 D(16,2,3,14) -179.9414 -DE/DX = 0.0 ! ! D15 D(16,2,3,15) -64.5445 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -57.757 -DE/DX = 0.0 ! ! D17 D(17,2,3,14) 64.5445 -DE/DX = 0.0 ! ! D18 D(17,2,3,15) 179.9414 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,12) -57.7632 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) 57.7632 -DE/DX = 0.0 ! ! D22 D(14,3,4,5) 57.7632 -DE/DX = 0.0 ! ! D23 D(14,3,4,12) 180.0 -DE/DX = 0.0 ! ! D24 D(14,3,4,13) -64.4737 -DE/DX = 0.0 ! ! D25 D(15,3,4,5) -57.7632 -DE/DX = 0.0 ! ! D26 D(15,3,4,12) 64.4737 -DE/DX = 0.0 ! ! D27 D(15,3,4,13) -180.0 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) -57.757 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 57.757 -DE/DX = 0.0 ! ! D31 D(12,4,5,6) 57.6985 -DE/DX = 0.0 ! ! D32 D(12,4,5,10) 179.9414 -DE/DX = 0.0 ! ! D33 D(12,4,5,11) -64.5445 -DE/DX = 0.0 ! ! D34 D(13,4,5,6) -57.6985 -DE/DX = 0.0 ! ! D35 D(13,4,5,10) 64.5445 -DE/DX = 0.0 ! ! D36 D(13,4,5,11) -179.9414 -DE/DX = 0.0 ! ! D37 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D38 D(4,5,6,8) -59.8656 -DE/DX = 0.0 ! ! D39 D(4,5,6,9) 59.8656 -DE/DX = 0.0 ! ! D40 D(10,5,6,7) 57.8881 -DE/DX = 0.0 ! ! D41 D(10,5,6,8) 178.0225 -DE/DX = 0.0 ! ! D42 D(10,5,6,9) -62.2463 -DE/DX = 0.0 ! ! D43 D(11,5,6,7) -57.8881 -DE/DX = 0.0 ! ! D44 D(11,5,6,8) 62.2463 -DE/DX = 0.0 ! ! D45 D(11,5,6,9) -178.0225 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.529380 3 6 0 1.405716 0.000000 2.134963 4 6 0 1.416590 0.000000 3.665259 5 6 0 2.822306 0.000000 4.270842 6 6 0 2.822306 0.000000 5.800222 7 1 0 3.839058 0.000000 6.200499 8 1 0 2.310323 0.881995 6.195305 9 1 0 2.310323 -0.881995 6.195305 10 1 0 3.371674 -0.875364 3.906288 11 1 0 3.371674 0.875364 3.906288 12 1 0 0.866819 0.875881 4.031358 13 1 0 0.866819 -0.875881 4.031358 14 1 0 1.955487 -0.875881 1.768864 15 1 0 1.955487 0.875881 1.768864 16 1 0 -0.549368 0.875364 1.893934 17 1 0 -0.549368 -0.875364 1.893934 18 1 0 -1.016752 -0.000000 -0.400277 19 1 0 0.511983 0.881995 -0.395083 20 1 0 0.511983 -0.881995 -0.395083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529380 0.000000 3 C 2.556189 1.530610 0.000000 4 C 3.929485 2.562949 1.530335 0.000000 5 C 5.119131 3.934593 2.562949 1.530610 0.000000 6 C 6.450425 5.119131 3.929485 2.556189 1.529380 7 H 7.292774 6.046298 4.738115 3.506536 2.181137 8 H 6.670631 5.280754 4.252365 2.824501 2.177981 9 H 6.670631 5.280754 4.252365 2.824501 2.177981 10 H 5.233883 4.217125 2.787265 2.155623 1.095886 11 H 5.233883 4.217125 2.787265 2.155623 1.095886 12 H 4.215494 2.788985 2.157288 1.097016 2.156026 13 H 4.215494 2.788985 2.157288 1.097016 2.156026 14 H 2.778485 2.156026 1.097016 2.157288 2.788985 15 H 2.778485 2.156026 1.097016 2.157288 2.788985 16 H 2.157557 1.095886 2.155623 2.787265 4.217125 17 H 2.157557 1.095886 2.155623 2.787265 4.217125 18 H 1.092706 2.181137 3.506536 4.738115 6.046298 19 H 1.093678 2.177981 2.824501 4.252365 5.280754 20 H 1.093678 2.177981 2.824501 4.252365 5.280754 6 7 8 9 10 6 C 0.000000 7 H 1.092706 0.000000 8 H 1.093678 1.764929 0.000000 9 H 1.093678 1.764929 1.763990 0.000000 10 H 2.157557 2.499623 3.074797 2.523115 0.000000 11 H 2.157557 2.499623 2.523115 3.074797 1.750728 12 H 2.778485 3.782399 2.601232 3.139506 3.058889 13 H 2.778485 3.782399 3.139506 2.601232 2.507976 14 H 4.215494 4.894323 4.775920 4.440645 2.564014 15 H 4.215494 4.894323 4.440645 4.775920 3.105000 16 H 5.233883 6.210559 5.165237 5.456000 4.742277 17 H 5.233883 6.210559 5.456000 5.165237 4.407282 18 H 7.292774 8.194458 7.439694 7.439694 6.210559 19 H 6.670631 7.439694 6.831343 7.055416 5.456000 20 H 6.670631 7.439694 7.055416 6.831343 5.165237 11 12 13 14 15 11 H 0.000000 12 H 2.507976 0.000000 13 H 3.058889 1.751762 0.000000 14 H 3.105000 3.061494 2.510792 0.000000 15 H 2.564014 2.510792 3.061494 1.751762 0.000000 16 H 4.407282 2.564014 3.105000 3.058889 2.507976 17 H 4.742277 3.105000 2.564014 2.507976 3.058889 18 H 6.210559 4.894323 4.894323 3.782399 3.782399 19 H 5.165237 4.440645 4.775920 3.139506 2.601232 20 H 5.456000 4.775920 4.440645 2.601232 3.139506 16 17 18 19 20 16 H 0.000000 17 H 1.750728 0.000000 18 H 2.499623 2.499623 0.000000 19 H 2.523115 3.074797 1.764929 0.000000 20 H 3.074797 2.523115 1.764929 1.763990 0.000000 Stoichiometry C6H14 Framework group C2H[SGH(C6H2),X(H12)] Deg. of freedom 16 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411153 2.900111 0.000000 2 6 0 -1.411153 1.370731 0.000000 3 6 0 -0.005437 0.765148 -0.000000 4 6 0 0.005437 -0.765148 0.000000 5 6 0 1.411153 -1.370731 0.000000 6 6 0 1.411153 -2.900111 0.000000 7 1 0 2.427905 -3.300388 -0.000000 8 1 0 0.899170 -3.295194 0.881995 9 1 0 0.899170 -3.295194 -0.881995 10 1 0 1.960521 -1.006177 -0.875364 11 1 0 1.960521 -1.006177 0.875364 12 1 0 -0.544334 -1.131247 0.875881 13 1 0 -0.544334 -1.131247 -0.875881 14 1 0 0.544334 1.131247 -0.875881 15 1 0 0.544334 1.131247 0.875881 16 1 0 -1.960521 1.006177 0.875364 17 1 0 -1.960521 1.006177 -0.875364 18 1 0 -2.427905 3.300388 -0.000000 19 1 0 -0.899170 3.295194 0.881995 20 1 0 -0.899170 3.295194 -0.881995 --------------------------------------------------------------------- Rotational constants (GHZ): 14.6705784 1.1291573 1.0906248 B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,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,B9,4,A8,3,D7,0 H,5,B10,4,A9,3,D8,0 H,4,B11,3,A10,2,D9,0 H,4,B12,3,A11,2,D10,0 H,3,B13,2,A12,1,D11,0 H,3,B14,2,A13,1,D12,0 H,2,B15,1,A14,3,D13,0 H,2,B16,1,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.52938 B2=1.53061042 B3=1.53033463 B4=1.53061041 B5=1.52938 B6=1.09270596 B7=1.09367836 B8=1.09367836 B9=1.09588638 B10=1.09588638 B11=1.09701602 B12=1.09701602 B13=1.09701602 B14=1.09701602 B15=1.09588638 B16=1.09588638 B17=1.09270596 B18=1.09367836 B19=1.09367836 A1=113.3063963 A2=113.7135227 A3=113.7135227 A4=113.3063963 A5=111.4886687 A6=111.176516 A7=111.176516 A8=109.1947539 A9=109.1947539 A10=109.2780708 A11=109.2780708 A12=109.16088048 A13=109.16088048 A14=109.43010896 A15=109.43010896 A16=111.4886687 A17=111.176516 A18=111.176516 D1=180. D2=180. D3=180. D4=180. D5=-59.86556845 D6=59.86556845 D7=-57.75702207 D8=57.75702207 D9=-57.76316199 D10=57.76316199 D11=-57.69845929 D12=57.69845929 D13=122.11189129 D14=-122.11189129 D15=180. D16=-59.86556845 D17=59.86556845 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-311+G(2d,p)\C6H14\ESSELMAN\08-Apr-2 025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C6H14 n-hexane c2h\\0,1\C,0.,0 .,0.\C,0.,0.,1.52938\C,1.4057160005,0.,2.1349629988\C,1.4165900019,0., 3.6652589989\C,2.8223060024,0.,4.2708419977\C,2.8223060024,0.,5.800221 9977\H,3.8390580026,0.,6.2004989974\H,2.3103230025,0.8819949996,6.1953 04998\H,2.3103230025,-0.8819949996,6.195304998\H,3.3716740021,-0.87536 40002,3.9062879972\H,3.3716740021,0.8753640002,3.9062879972\H,0.866819 0023,0.8758809999,4.0313580004\H,0.8668190023,-0.8758809999,4.03135800 04\H,1.9554870001,-0.8758809999,1.7688639974\H,1.9554870001,0.87588099 99,1.7688639974\H,-0.5493679997,0.8753640002,1.8939340006\H,-0.5493679 997,-0.8753640002,1.8939340006\H,-1.0167520002,0.,-0.4002769997\H,0.51 19829998,0.8819949996,-0.3950830003\H,0.5119829998,-0.8819949996,-0.39 50830003\\Version=ES64L-G16RevC.01\State=1-AG\HF=-237.159412\RMSD=6.51 6e-09\RMSF=2.201e-05\Dipole=0.,0.,0.\Quadrupole=0.0353421,0.8991677,-0 .9345097,0.,-0.0481257,0.\PG=C02H [SGH(C6H2),X(H12)]\\@ The archive entry for this job was punched. I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 2 minutes 2.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.2 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 8 20:08:17 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/241367/Gau-177902.chk" ------------------ C6H14 n-hexane c2h ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.52938 C,0,1.4057160005,0.,2.1349629988 C,0,1.4165900019,0.,3.6652589989 C,0,2.8223060024,0.,4.2708419977 C,0,2.8223060024,0.,5.8002219977 H,0,3.8390580026,0.,6.2004989974 H,0,2.3103230025,0.8819949996,6.195304998 H,0,2.3103230025,-0.8819949996,6.195304998 H,0,3.3716740021,-0.8753640002,3.9062879972 H,0,3.3716740021,0.8753640002,3.9062879972 H,0,0.8668190023,0.8758809999,4.0313580004 H,0,0.8668190023,-0.8758809999,4.0313580004 H,0,1.9554870001,-0.8758809999,1.7688639974 H,0,1.9554870001,0.8758809999,1.7688639974 H,0,-0.5493679997,0.8753640002,1.8939340006 H,0,-0.5493679997,-0.8753640002,1.8939340006 H,0,-1.0167520002,0.,-0.4002769997 H,0,0.5119829998,0.8819949996,-0.3950830003 H,0,0.5119829998,-0.8819949996,-0.3950830003 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5294 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.0927 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0937 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5306 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0959 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.0959 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5303 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.097 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.097 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5306 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.097 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.097 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5294 calculate D2E/DX2 analytically ! ! R15 R(5,10) 1.0959 calculate D2E/DX2 analytically ! ! R16 R(5,11) 1.0959 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0927 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0937 calculate D2E/DX2 analytically ! ! R19 R(6,9) 1.0937 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 111.4887 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 111.1765 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 111.1765 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 107.6535 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 107.6535 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 107.5007 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.3064 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 109.4301 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 109.4301 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 109.1948 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 109.1948 calculate D2E/DX2 analytically ! ! A12 A(16,2,17) 106.0261 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.7135 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 109.1609 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 109.1609 calculate D2E/DX2 analytically ! ! A16 A(4,3,14) 109.2781 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 109.2781 calculate D2E/DX2 analytically ! ! A18 A(14,3,15) 105.9592 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 113.7135 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 109.2781 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 109.2781 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 109.1609 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 109.1609 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 105.9592 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 113.3064 calculate D2E/DX2 analytically ! ! A26 A(4,5,10) 109.1948 calculate D2E/DX2 analytically ! ! A27 A(4,5,11) 109.1948 calculate D2E/DX2 analytically ! ! A28 A(6,5,10) 109.4301 calculate D2E/DX2 analytically ! ! A29 A(6,5,11) 109.4301 calculate D2E/DX2 analytically ! ! A30 A(10,5,11) 106.0261 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 111.4887 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 111.1765 calculate D2E/DX2 analytically ! ! A33 A(5,6,9) 111.1765 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 107.6535 calculate D2E/DX2 analytically ! ! A35 A(7,6,9) 107.6535 calculate D2E/DX2 analytically ! ! A36 A(8,6,9) 107.5007 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,16) -57.8881 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,17) 57.8881 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,3) -59.8656 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,16) 62.2463 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,17) 178.0225 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) 59.8656 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,16) -178.0225 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,17) -62.2463 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,14) -57.6985 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,15) 57.6985 calculate D2E/DX2 analytically ! ! D13 D(16,2,3,4) 57.757 calculate D2E/DX2 analytically ! ! D14 D(16,2,3,14) -179.9414 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,15) -64.5445 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,4) -57.757 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,14) 64.5445 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,15) 179.9414 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,12) -57.7632 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,13) 57.7632 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,5) 57.7632 calculate D2E/DX2 analytically ! ! D23 D(14,3,4,12) 180.0 calculate D2E/DX2 analytically ! ! D24 D(14,3,4,13) -64.4737 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,5) -57.7632 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,12) 64.4737 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,13) -180.0 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,10) -57.757 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 57.757 calculate D2E/DX2 analytically ! ! D31 D(12,4,5,6) 57.6985 calculate D2E/DX2 analytically ! ! D32 D(12,4,5,10) 179.9414 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,11) -64.5445 calculate D2E/DX2 analytically ! ! D34 D(13,4,5,6) -57.6985 calculate D2E/DX2 analytically ! ! D35 D(13,4,5,10) 64.5445 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,11) -179.9414 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,8) -59.8656 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,9) 59.8656 calculate D2E/DX2 analytically ! ! D40 D(10,5,6,7) 57.8881 calculate D2E/DX2 analytically ! ! D41 D(10,5,6,8) 178.0225 calculate D2E/DX2 analytically ! ! D42 D(10,5,6,9) -62.2463 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,7) -57.8881 calculate D2E/DX2 analytically ! ! D44 D(11,5,6,8) 62.2463 calculate D2E/DX2 analytically ! ! D45 D(11,5,6,9) -178.0225 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 0.000000 0.000000 0.000000 2 6 0 0.000000 -0.000000 1.529380 3 6 0 1.405716 0.000000 2.134963 4 6 0 1.416590 -0.000000 3.665259 5 6 0 2.822306 0.000000 4.270842 6 6 0 2.822306 -0.000000 5.800222 7 1 0 3.839058 0.000000 6.200499 8 1 0 2.310323 0.881995 6.195305 9 1 0 2.310323 -0.881995 6.195305 10 1 0 3.371674 -0.875364 3.906288 11 1 0 3.371674 0.875364 3.906288 12 1 0 0.866819 0.875881 4.031358 13 1 0 0.866819 -0.875881 4.031358 14 1 0 1.955487 -0.875881 1.768864 15 1 0 1.955487 0.875881 1.768864 16 1 0 -0.549368 0.875364 1.893934 17 1 0 -0.549368 -0.875364 1.893934 18 1 0 -1.016752 -0.000000 -0.400277 19 1 0 0.511983 0.881995 -0.395083 20 1 0 0.511983 -0.881995 -0.395083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529380 0.000000 3 C 2.556189 1.530610 0.000000 4 C 3.929485 2.562949 1.530335 0.000000 5 C 5.119131 3.934593 2.562949 1.530610 0.000000 6 C 6.450425 5.119131 3.929485 2.556189 1.529380 7 H 7.292774 6.046298 4.738115 3.506536 2.181137 8 H 6.670631 5.280754 4.252365 2.824501 2.177981 9 H 6.670631 5.280754 4.252365 2.824501 2.177981 10 H 5.233883 4.217125 2.787265 2.155623 1.095886 11 H 5.233883 4.217125 2.787265 2.155623 1.095886 12 H 4.215494 2.788985 2.157288 1.097016 2.156026 13 H 4.215494 2.788985 2.157288 1.097016 2.156026 14 H 2.778485 2.156026 1.097016 2.157288 2.788985 15 H 2.778485 2.156026 1.097016 2.157288 2.788985 16 H 2.157557 1.095886 2.155623 2.787265 4.217125 17 H 2.157557 1.095886 2.155623 2.787265 4.217125 18 H 1.092706 2.181137 3.506536 4.738115 6.046298 19 H 1.093678 2.177981 2.824501 4.252365 5.280754 20 H 1.093678 2.177981 2.824501 4.252365 5.280754 6 7 8 9 10 6 C 0.000000 7 H 1.092706 0.000000 8 H 1.093678 1.764929 0.000000 9 H 1.093678 1.764929 1.763990 0.000000 10 H 2.157557 2.499623 3.074797 2.523115 0.000000 11 H 2.157557 2.499623 2.523115 3.074797 1.750728 12 H 2.778485 3.782399 2.601232 3.139506 3.058889 13 H 2.778485 3.782399 3.139506 2.601232 2.507976 14 H 4.215494 4.894323 4.775920 4.440645 2.564014 15 H 4.215494 4.894323 4.440645 4.775920 3.105000 16 H 5.233883 6.210559 5.165237 5.456000 4.742277 17 H 5.233883 6.210559 5.456000 5.165237 4.407282 18 H 7.292774 8.194458 7.439694 7.439694 6.210559 19 H 6.670631 7.439694 6.831343 7.055416 5.456000 20 H 6.670631 7.439694 7.055416 6.831343 5.165237 11 12 13 14 15 11 H 0.000000 12 H 2.507976 0.000000 13 H 3.058889 1.751762 0.000000 14 H 3.105000 3.061494 2.510792 0.000000 15 H 2.564014 2.510792 3.061494 1.751762 0.000000 16 H 4.407282 2.564014 3.105000 3.058889 2.507976 17 H 4.742277 3.105000 2.564014 2.507976 3.058889 18 H 6.210559 4.894323 4.894323 3.782399 3.782399 19 H 5.165237 4.440645 4.775920 3.139506 2.601232 20 H 5.456000 4.775920 4.440645 2.601232 3.139506 16 17 18 19 20 16 H 0.000000 17 H 1.750728 0.000000 18 H 2.499623 2.499623 0.000000 19 H 2.523115 3.074797 1.764929 0.000000 20 H 3.074797 2.523115 1.764929 1.763990 0.000000 Stoichiometry C6H14 Framework group C2H[SGH(C6H2),X(H12)] Deg. of freedom 16 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411153 2.900111 0.000000 2 6 0 -1.411153 1.370731 -0.000000 3 6 0 -0.005437 0.765148 0.000000 4 6 0 0.005437 -0.765148 0.000000 5 6 0 1.411153 -1.370731 0.000000 6 6 0 1.411153 -2.900111 0.000000 7 1 0 2.427905 -3.300388 0.000000 8 1 0 0.899170 -3.295194 0.881995 9 1 0 0.899170 -3.295194 -0.881995 10 1 0 1.960521 -1.006177 -0.875364 11 1 0 1.960521 -1.006177 0.875364 12 1 0 -0.544334 -1.131247 0.875881 13 1 0 -0.544334 -1.131247 -0.875881 14 1 0 0.544334 1.131247 -0.875881 15 1 0 0.544334 1.131247 0.875881 16 1 0 -1.960521 1.006177 0.875364 17 1 0 -1.960521 1.006177 -0.875364 18 1 0 -2.427905 3.300388 -0.000000 19 1 0 -0.899170 3.295194 0.881995 20 1 0 -0.899170 3.295194 -0.881995 --------------------------------------------------------------------- Rotational constants (GHZ): 14.6705784 1.1291573 1.0906248 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 86 symmetry adapted cartesian basis functions of AG symmetry. There are 43 symmetry adapted cartesian basis functions of BG symmetry. There are 43 symmetry adapted cartesian basis functions of AU symmetry. There are 86 symmetry adapted cartesian basis functions of BU symmetry. There are 80 symmetry adapted basis functions of AG symmetry. There are 43 symmetry adapted basis functions of BG symmetry. There are 43 symmetry adapted basis functions of AU symmetry. There are 80 symmetry adapted basis functions of BU symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 243.6918848944 Hartrees. NAtoms= 20 NActive= 20 NUniq= 7 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= 246 RedAO= T EigKep= 7.06D-06 NBF= 80 43 43 80 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 80 43 43 80 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241367/Gau-177902.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 (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AU) (AG) (BG) (AG) Virtual (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (AU) (AG) (AG) (BU) (BG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (BU) (BG) (AG) (AU) (AU) (BU) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (AG) (AU) (BU) (AG) (AU) (BG) (BU) (AU) (BG) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AU) (AU) (BG) (BG) (AU) (BG) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (BU) (BU) (AU) (AG) (BG) (AG) (AU) (BG) (BG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (AU) (BU) (BG) (BU) (AG) (AU) (BG) (AU) (AU) (BG) (AG) (BU) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (BG) (AG) (BG) (AU) (AU) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (BG) (AU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=578004465. 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) = -237.159412016 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 246 NBasis= 246 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 246 NOA= 25 NOB= 25 NVA= 221 NVB= 221 **** Warning!!: The largest alpha MO coefficient is 0.96349028D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=578013318. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 2.30D-14 4.17D-09 XBig12= 4.65D+01 2.38D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 2.30D-14 4.17D-09 XBig12= 3.31D+00 5.12D-01. 24 vectors produced by pass 2 Test12= 2.30D-14 4.17D-09 XBig12= 7.64D-02 7.53D-02. 24 vectors produced by pass 3 Test12= 2.30D-14 4.17D-09 XBig12= 4.42D-04 4.40D-03. 24 vectors produced by pass 4 Test12= 2.30D-14 4.17D-09 XBig12= 2.49D-06 2.20D-04. 24 vectors produced by pass 5 Test12= 2.30D-14 4.17D-09 XBig12= 7.74D-09 1.69D-05. 13 vectors produced by pass 6 Test12= 2.30D-14 4.17D-09 XBig12= 1.18D-11 6.64D-07. 3 vectors produced by pass 7 Test12= 2.30D-14 4.17D-09 XBig12= 1.67D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 160 with 24 vectors. Isotropic polarizability for W= 0.000000 75.83 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 (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AU) (AG) (BG) (AG) Virtual (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (AU) (AG) (AG) (BU) (BG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (BU) (BG) (AG) (AU) (AU) (BU) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (AG) (AU) (BU) (AG) (AU) (BG) (BU) (AU) (BG) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AU) (AU) (BG) (BG) (AU) (BG) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (BU) (BU) (AU) (AG) (BG) (AG) (AU) (BG) (BG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (AU) (BU) (BG) (BU) (AG) (AU) (BG) (AU) (AU) (BG) (AG) (BU) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (BG) (AG) (BG) (AU) (AU) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (BG) (AU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.16203 -10.16202 -10.16003 -10.15980 -10.15531 Alpha occ. eigenvalues -- -10.15531 -0.80696 -0.76890 -0.71011 -0.64015 Alpha occ. eigenvalues -- -0.58356 -0.57623 -0.48061 -0.44739 -0.43722 Alpha occ. eigenvalues -- -0.42315 -0.40130 -0.38397 -0.38067 -0.35686 Alpha occ. eigenvalues -- -0.34358 -0.32928 -0.32757 -0.32215 -0.31337 Alpha virt. eigenvalues -- 0.00864 0.01555 0.02210 0.02915 0.03518 Alpha virt. eigenvalues -- 0.04596 0.05369 0.05829 0.06133 0.06898 Alpha virt. eigenvalues -- 0.07635 0.08404 0.08924 0.09141 0.10418 Alpha virt. eigenvalues -- 0.11040 0.12529 0.12831 0.14535 0.15546 Alpha virt. eigenvalues -- 0.16384 0.16690 0.17469 0.19430 0.19432 Alpha virt. eigenvalues -- 0.19474 0.19855 0.20258 0.20415 0.21141 Alpha virt. eigenvalues -- 0.21883 0.22683 0.23605 0.24433 0.24889 Alpha virt. eigenvalues -- 0.24963 0.26601 0.27174 0.29019 0.30290 Alpha virt. eigenvalues -- 0.30421 0.31251 0.31320 0.39267 0.39506 Alpha virt. eigenvalues -- 0.40096 0.41445 0.45138 0.45452 0.45809 Alpha virt. eigenvalues -- 0.46728 0.50490 0.50534 0.51814 0.53499 Alpha virt. eigenvalues -- 0.55386 0.55806 0.57722 0.58109 0.59187 Alpha virt. eigenvalues -- 0.61029 0.61312 0.62365 0.62600 0.62857 Alpha virt. eigenvalues -- 0.62910 0.65606 0.65700 0.66613 0.68086 Alpha virt. eigenvalues -- 0.70316 0.71383 0.71978 0.73336 0.74232 Alpha virt. eigenvalues -- 0.74630 0.75886 0.76342 0.87453 0.88277 Alpha virt. eigenvalues -- 0.89001 0.89645 0.89915 0.90157 0.91893 Alpha virt. eigenvalues -- 0.92291 0.94041 0.96508 1.02468 1.02838 Alpha virt. eigenvalues -- 1.03104 1.04806 1.05051 1.11597 1.13380 Alpha virt. eigenvalues -- 1.19099 1.19739 1.23072 1.23339 1.26142 Alpha virt. eigenvalues -- 1.27424 1.28544 1.29670 1.33789 1.34198 Alpha virt. eigenvalues -- 1.36193 1.40787 1.40896 1.43759 1.47320 Alpha virt. eigenvalues -- 1.47679 1.48190 1.49709 1.68260 1.68624 Alpha virt. eigenvalues -- 1.71167 1.71842 1.74866 1.76873 1.76966 Alpha virt. eigenvalues -- 1.77331 1.86420 1.87520 1.89668 1.95386 Alpha virt. eigenvalues -- 1.98587 2.03660 2.06992 2.13379 2.15453 Alpha virt. eigenvalues -- 2.17635 2.17845 2.18657 2.20964 2.24177 Alpha virt. eigenvalues -- 2.24217 2.27070 2.29102 2.30863 2.34010 Alpha virt. eigenvalues -- 2.34966 2.35039 2.36033 2.38289 2.41232 Alpha virt. eigenvalues -- 2.42611 2.43652 2.45471 2.47123 2.49582 Alpha virt. eigenvalues -- 2.49956 2.52948 2.60810 2.63405 2.66647 Alpha virt. eigenvalues -- 2.68030 2.69420 2.69540 2.70257 2.70368 Alpha virt. eigenvalues -- 2.75767 2.80330 2.81152 2.83708 2.86393 Alpha virt. eigenvalues -- 2.89503 2.93376 3.01524 3.06840 3.16038 Alpha virt. eigenvalues -- 3.23036 3.23331 3.25559 3.26284 3.27157 Alpha virt. eigenvalues -- 3.31493 3.32095 3.34561 3.34563 3.39826 Alpha virt. eigenvalues -- 3.41141 3.44548 3.45418 3.45423 3.48015 Alpha virt. eigenvalues -- 3.48816 3.54568 3.55287 3.57856 3.58976 Alpha virt. eigenvalues -- 3.60701 3.61374 3.61447 3.61878 3.63548 Alpha virt. eigenvalues -- 3.66050 3.66348 3.66737 3.71334 3.73628 Alpha virt. eigenvalues -- 3.97310 4.00059 4.20714 4.21586 4.24109 Alpha virt. eigenvalues -- 4.24196 4.24379 4.25066 4.28665 4.34486 Alpha virt. eigenvalues -- 4.36070 4.40656 4.48283 4.57912 4.59236 Alpha virt. eigenvalues -- 23.89369 23.89567 23.94964 23.98713 24.06216 Alpha virt. eigenvalues -- 24.07460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.258659 0.098574 0.100880 -0.107187 -0.006391 -0.000649 2 C 0.098574 5.317601 -0.074054 0.241698 -0.076793 -0.006391 3 C 0.100880 -0.074054 5.803320 -0.516798 0.241698 -0.107187 4 C -0.107187 0.241698 -0.516798 5.803320 -0.074054 0.100880 5 C -0.006391 -0.076793 0.241698 -0.074054 5.317601 0.098574 6 C -0.000649 -0.006391 -0.107187 0.100880 0.098574 5.258659 7 H 0.000035 0.000139 0.002467 0.024369 -0.045723 0.396930 8 H -0.000017 0.000275 -0.000983 -0.015134 -0.044665 0.429520 9 H -0.000017 0.000275 -0.000983 -0.015134 -0.044665 0.429520 10 H 0.000257 -0.000631 -0.014419 -0.048263 0.429626 -0.031972 11 H 0.000257 -0.000631 -0.014419 -0.048263 0.429626 -0.031972 12 H -0.000535 -0.004352 -0.085554 0.487084 -0.072198 0.003902 13 H -0.000535 -0.004352 -0.085554 0.487084 -0.072198 0.003902 14 H 0.003902 -0.072198 0.487084 -0.085554 -0.004352 -0.000535 15 H 0.003902 -0.072198 0.487084 -0.085554 -0.004352 -0.000535 16 H -0.031972 0.429626 -0.048263 -0.014419 -0.000631 0.000257 17 H -0.031972 0.429626 -0.048263 -0.014419 -0.000631 0.000257 18 H 0.396930 -0.045723 0.024369 0.002467 0.000139 0.000035 19 H 0.429520 -0.044665 -0.015134 -0.000983 0.000275 -0.000017 20 H 0.429520 -0.044665 -0.015134 -0.000983 0.000275 -0.000017 7 8 9 10 11 12 1 C 0.000035 -0.000017 -0.000017 0.000257 0.000257 -0.000535 2 C 0.000139 0.000275 0.000275 -0.000631 -0.000631 -0.004352 3 C 0.002467 -0.000983 -0.000983 -0.014419 -0.014419 -0.085554 4 C 0.024369 -0.015134 -0.015134 -0.048263 -0.048263 0.487084 5 C -0.045723 -0.044665 -0.044665 0.429626 0.429626 -0.072198 6 C 0.396930 0.429520 0.429520 -0.031972 -0.031972 0.003902 7 H 0.578737 -0.029934 -0.029934 -0.005218 -0.005218 -0.000178 8 H -0.029934 0.580885 -0.036452 0.008223 -0.007801 0.003805 9 H -0.029934 -0.036452 0.580885 -0.007801 0.008223 -0.000334 10 H -0.005218 0.008223 -0.007801 0.615321 -0.046607 0.009156 11 H -0.005218 -0.007801 0.008223 -0.046607 0.615321 -0.009046 12 H -0.000178 0.003805 -0.000334 0.009156 -0.009046 0.613015 13 H -0.000178 -0.000334 0.003805 -0.009046 0.009156 -0.049225 14 H -0.000009 -0.000014 0.000066 0.004013 -0.000398 0.009253 15 H -0.000009 0.000066 -0.000014 -0.000398 0.004013 -0.008551 16 H 0.000001 -0.000016 0.000007 -0.000027 0.000084 0.004013 17 H 0.000001 0.000007 -0.000016 0.000084 -0.000027 -0.000398 18 H 0.000000 0.000000 0.000000 0.000001 0.000001 -0.000009 19 H 0.000000 0.000000 -0.000000 0.000007 -0.000016 0.000066 20 H 0.000000 -0.000000 0.000000 -0.000016 0.000007 -0.000014 13 14 15 16 17 18 1 C -0.000535 0.003902 0.003902 -0.031972 -0.031972 0.396930 2 C -0.004352 -0.072198 -0.072198 0.429626 0.429626 -0.045723 3 C -0.085554 0.487084 0.487084 -0.048263 -0.048263 0.024369 4 C 0.487084 -0.085554 -0.085554 -0.014419 -0.014419 0.002467 5 C -0.072198 -0.004352 -0.004352 -0.000631 -0.000631 0.000139 6 C 0.003902 -0.000535 -0.000535 0.000257 0.000257 0.000035 7 H -0.000178 -0.000009 -0.000009 0.000001 0.000001 0.000000 8 H -0.000334 -0.000014 0.000066 -0.000016 0.000007 0.000000 9 H 0.003805 0.000066 -0.000014 0.000007 -0.000016 0.000000 10 H -0.009046 0.004013 -0.000398 -0.000027 0.000084 0.000001 11 H 0.009156 -0.000398 0.004013 0.000084 -0.000027 0.000001 12 H -0.049225 0.009253 -0.008551 0.004013 -0.000398 -0.000009 13 H 0.613015 -0.008551 0.009253 -0.000398 0.004013 -0.000009 14 H -0.008551 0.613015 -0.049225 0.009156 -0.009046 -0.000178 15 H 0.009253 -0.049225 0.613015 -0.009046 0.009156 -0.000178 16 H -0.000398 0.009156 -0.009046 0.615321 -0.046607 -0.005218 17 H 0.004013 -0.009046 0.009156 -0.046607 0.615321 -0.005218 18 H -0.000009 -0.000178 -0.000178 -0.005218 -0.005218 0.578737 19 H -0.000014 -0.000334 0.003805 -0.007801 0.008223 -0.029934 20 H 0.000066 0.003805 -0.000334 0.008223 -0.007801 -0.029934 19 20 1 C 0.429520 0.429520 2 C -0.044665 -0.044665 3 C -0.015134 -0.015134 4 C -0.000983 -0.000983 5 C 0.000275 0.000275 6 C -0.000017 -0.000017 7 H 0.000000 0.000000 8 H 0.000000 -0.000000 9 H -0.000000 0.000000 10 H 0.000007 -0.000016 11 H -0.000016 0.000007 12 H 0.000066 -0.000014 13 H -0.000014 0.000066 14 H -0.000334 0.003805 15 H 0.003805 -0.000334 16 H -0.007801 0.008223 17 H 0.008223 -0.007801 18 H -0.029934 -0.029934 19 H 0.580885 -0.036452 20 H -0.036452 0.580885 Mulliken charges: 1 1 C -0.543164 2 C -0.071163 3 C -0.120157 4 C -0.120157 5 C -0.071163 6 C -0.543164 7 H 0.113724 8 H 0.112569 9 H 0.112569 10 H 0.097710 11 H 0.097710 12 H 0.100101 13 H 0.100101 14 H 0.100101 15 H 0.100101 16 H 0.097710 17 H 0.097710 18 H 0.113724 19 H 0.112569 20 H 0.112569 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.204302 2 C 0.124257 3 C 0.080045 4 C 0.080045 5 C 0.124257 6 C -0.204302 APT charges: 1 1 C 0.074341 2 C 0.120654 3 C 0.097875 4 C 0.097875 5 C 0.120654 6 C 0.074341 7 H -0.038724 8 H -0.027003 9 H -0.027003 10 H -0.050860 11 H -0.050860 12 H -0.049211 13 H -0.049211 14 H -0.049211 15 H -0.049211 16 H -0.050860 17 H -0.050860 18 H -0.038725 19 H -0.027003 20 H -0.027003 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018389 2 C 0.018935 3 C -0.000546 4 C -0.000546 5 C 0.018935 6 C -0.018389 Electronic spatial extent (au): = 1143.2930 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= -42.6152 YY= -43.9197 ZZ= -41.4534 XY= 0.0647 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0475 YY= -1.2569 ZZ= 1.2094 XY= 0.0647 XZ= -0.0000 YZ= 0.0000 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= -446.4860 YYYY= -1134.2127 ZZZZ= -89.5369 XXXY= 261.9869 XXXZ= -0.0000 YYYX= 277.9038 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -256.7221 XXZZ= -89.5659 YYZZ= -193.7901 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 91.8619 N-N= 2.436918848944D+02 E-N=-1.035605690771D+03 KE= 2.359258262320D+02 Symmetry AG KE= 1.135157527151D+02 Symmetry BG KE= 6.049579124137D+00 Symmetry AU KE= 5.868911412643D+00 Symmetry BU KE= 1.104915829801D+02 Exact polarizability: 74.887 -8.494 87.050 0.000 -0.000 65.544 Approx polarizability: 100.550 0.825 100.350 0.000 -0.000 98.979 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 --- -11.3194 -7.4641 -3.6551 -0.0003 0.0003 0.0005 Low frequencies --- 72.4928 98.3202 130.2936 Diagonal vibrational polarizability: 0.8273644 0.5429418 1.1175325 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 BU Frequencies -- 72.4928 98.3202 130.2936 Red. masses -- 2.2754 1.6133 2.7800 Frc consts -- 0.0070 0.0092 0.0278 IR Inten -- 0.0161 0.0013 0.0028 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.19 0.00 -0.00 -0.03 0.19 0.05 -0.00 2 6 -0.00 -0.00 -0.09 0.00 -0.00 -0.10 -0.08 0.05 0.00 3 6 -0.00 0.00 -0.11 -0.00 -0.00 0.13 -0.15 -0.11 0.00 4 6 0.00 -0.00 -0.11 0.00 0.00 0.13 -0.15 -0.11 -0.00 5 6 0.00 0.00 -0.09 -0.00 0.00 -0.10 -0.08 0.05 -0.00 6 6 -0.00 0.00 0.19 -0.00 0.00 -0.03 0.19 0.05 0.00 7 1 -0.00 -0.00 0.18 -0.00 0.00 -0.27 0.27 0.24 -0.00 8 1 0.08 0.17 0.31 0.22 0.04 0.11 0.27 -0.05 0.00 9 1 -0.08 -0.17 0.31 -0.22 -0.04 0.11 0.27 -0.05 -0.00 10 1 -0.05 -0.16 -0.19 -0.17 -0.04 -0.22 -0.13 0.13 0.00 11 1 0.05 0.16 -0.19 0.17 0.04 -0.22 -0.13 0.13 -0.00 12 1 0.00 0.01 -0.11 0.13 -0.00 0.21 -0.12 -0.14 0.00 13 1 -0.00 -0.01 -0.11 -0.13 0.00 0.21 -0.12 -0.14 -0.00 14 1 0.00 0.01 -0.11 0.13 -0.00 0.21 -0.12 -0.14 0.00 15 1 -0.00 -0.01 -0.11 -0.13 0.00 0.21 -0.12 -0.14 -0.00 16 1 -0.05 -0.16 -0.19 -0.17 -0.04 -0.22 -0.13 0.13 0.00 17 1 0.05 0.16 -0.19 0.17 0.04 -0.22 -0.13 0.13 -0.00 18 1 0.00 0.00 0.18 0.00 -0.00 -0.27 0.27 0.24 0.00 19 1 -0.08 -0.17 0.31 -0.22 -0.04 0.11 0.27 -0.05 -0.00 20 1 0.08 0.17 0.31 0.22 0.04 0.11 0.27 -0.05 0.00 4 5 6 BG BG AU Frequencies -- 147.5313 237.0207 248.2092 Red. masses -- 2.0082 1.0853 1.1394 Frc consts -- 0.0258 0.0359 0.0414 IR Inten -- 0.0000 0.0000 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.08 0.00 0.00 -0.01 -0.00 0.00 0.01 2 6 0.00 -0.00 0.10 -0.00 0.00 0.06 0.00 0.00 -0.06 3 6 0.00 0.00 0.17 -0.00 -0.00 -0.01 0.00 0.00 0.05 4 6 0.00 0.00 -0.17 -0.00 -0.00 0.01 -0.00 -0.00 0.05 5 6 0.00 -0.00 -0.10 -0.00 0.00 -0.06 -0.00 -0.00 -0.06 6 6 -0.00 -0.00 0.08 0.00 0.00 0.01 0.00 -0.00 0.01 7 1 -0.00 -0.00 0.06 0.00 0.00 0.42 0.00 0.00 0.40 8 1 0.06 0.12 0.17 -0.34 0.05 -0.16 -0.32 0.05 -0.16 9 1 -0.06 -0.12 0.17 0.34 -0.05 -0.16 0.32 -0.05 -0.16 10 1 0.00 -0.09 -0.14 -0.04 -0.04 -0.09 -0.07 -0.04 -0.12 11 1 -0.00 0.09 -0.14 0.04 0.04 -0.09 0.07 0.04 -0.12 12 1 -0.12 -0.19 -0.32 0.06 0.01 0.05 0.08 0.01 0.10 13 1 0.12 0.19 -0.32 -0.06 -0.01 0.05 -0.08 -0.01 0.10 14 1 0.12 0.19 0.32 -0.06 -0.01 -0.05 0.08 0.01 0.10 15 1 -0.12 -0.19 0.32 0.06 0.01 -0.05 -0.08 -0.01 0.10 16 1 -0.00 0.09 0.14 0.04 0.04 0.09 -0.07 -0.04 -0.12 17 1 0.00 -0.09 0.14 -0.04 -0.04 0.09 0.07 0.04 -0.12 18 1 -0.00 -0.00 -0.06 0.00 0.00 -0.42 -0.00 -0.00 0.40 19 1 0.06 0.12 -0.17 -0.34 0.05 0.16 0.32 -0.05 -0.16 20 1 -0.06 -0.12 -0.17 0.34 -0.05 0.16 -0.32 0.05 -0.16 7 8 9 AG AG BU Frequencies -- 296.3544 365.1604 465.7982 Red. masses -- 2.6277 3.4021 2.5623 Frc consts -- 0.1360 0.2673 0.3276 IR Inten -- 0.0000 0.0000 0.0758 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.13 0.00 0.03 -0.17 0.00 0.07 -0.12 -0.00 2 6 -0.11 -0.11 0.00 0.19 -0.13 0.00 -0.10 -0.08 -0.00 3 6 -0.09 -0.02 -0.00 0.16 -0.03 -0.00 0.00 0.19 -0.00 4 6 0.09 0.02 -0.00 -0.16 0.03 -0.00 0.00 0.19 0.00 5 6 0.11 0.11 0.00 -0.19 0.13 0.00 -0.10 -0.08 0.00 6 6 -0.15 0.13 0.00 -0.03 0.17 0.00 0.07 -0.12 0.00 7 1 -0.25 -0.12 0.00 0.01 0.28 0.00 0.17 0.13 -0.00 8 1 -0.26 0.26 -0.00 0.01 0.11 0.00 0.18 -0.24 0.01 9 1 -0.26 0.26 0.00 0.01 0.11 -0.00 0.18 -0.24 -0.01 10 1 0.12 0.08 -0.01 -0.23 0.20 0.00 -0.05 -0.11 0.01 11 1 0.12 0.08 0.01 -0.23 0.20 -0.00 -0.05 -0.11 -0.01 12 1 0.13 -0.05 -0.00 -0.19 0.11 0.01 -0.07 0.29 -0.01 13 1 0.13 -0.05 0.00 -0.19 0.11 -0.01 -0.07 0.29 0.01 14 1 -0.13 0.05 0.00 0.19 -0.11 -0.01 -0.07 0.29 -0.01 15 1 -0.13 0.05 -0.00 0.19 -0.11 0.01 -0.07 0.29 0.01 16 1 -0.12 -0.08 0.01 0.23 -0.20 -0.00 -0.05 -0.11 0.01 17 1 -0.12 -0.08 -0.01 0.23 -0.20 0.00 -0.05 -0.11 -0.01 18 1 0.25 0.12 0.00 -0.01 -0.28 0.00 0.17 0.13 0.00 19 1 0.26 -0.26 -0.00 -0.01 -0.11 0.00 0.18 -0.24 -0.01 20 1 0.26 -0.26 0.00 -0.01 -0.11 -0.00 0.18 -0.24 0.01 10 11 12 AU BG AU Frequencies -- 733.0295 748.2303 809.7624 Red. masses -- 1.0624 1.0962 1.1514 Frc consts -- 0.3363 0.3616 0.4448 IR Inten -- 3.9047 0.0000 1.0468 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.03 2 6 -0.00 0.00 -0.03 0.00 0.00 0.05 -0.00 -0.00 -0.05 3 6 -0.00 0.00 -0.04 -0.00 0.00 0.03 0.00 0.00 0.05 4 6 0.00 -0.00 -0.04 -0.00 0.00 -0.03 -0.00 -0.00 0.05 5 6 0.00 -0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.05 6 6 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.03 7 1 0.00 0.00 0.03 0.00 -0.00 0.08 -0.00 -0.00 0.13 8 1 0.02 0.09 0.05 0.03 0.19 0.09 0.02 0.27 0.11 9 1 -0.02 -0.09 0.05 -0.03 -0.19 0.09 -0.02 -0.27 0.11 10 1 0.22 0.09 0.15 0.28 0.17 0.20 0.12 0.23 0.12 11 1 -0.22 -0.09 0.15 -0.28 -0.17 0.20 -0.12 -0.23 0.12 12 1 0.27 0.20 0.22 0.20 0.01 0.10 -0.09 -0.23 -0.10 13 1 -0.27 -0.20 0.22 -0.20 -0.01 0.10 0.09 0.23 -0.10 14 1 0.27 0.20 0.22 -0.20 -0.01 -0.10 -0.09 -0.23 -0.10 15 1 -0.27 -0.20 0.22 0.20 0.01 -0.10 0.09 0.23 -0.10 16 1 0.22 0.09 0.15 -0.28 -0.17 -0.20 0.12 0.23 0.12 17 1 -0.22 -0.09 0.15 0.28 0.17 -0.20 -0.12 -0.23 0.12 18 1 -0.00 -0.00 0.03 0.00 -0.00 -0.08 0.00 0.00 0.13 19 1 -0.02 -0.09 0.05 0.03 0.19 -0.09 -0.02 -0.27 0.11 20 1 0.02 0.09 0.05 -0.03 -0.19 -0.09 0.02 0.27 0.11 13 14 15 BU AG BG Frequencies -- 886.4524 907.3676 910.4303 Red. masses -- 2.3198 1.6348 1.1728 Frc consts -- 1.0740 0.7930 0.5728 IR Inten -- 2.6561 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.12 0.00 0.07 -0.05 0.00 -0.00 -0.00 0.05 2 6 -0.12 -0.07 0.00 0.07 0.03 -0.00 0.00 0.00 0.00 3 6 0.14 -0.06 0.00 -0.12 -0.05 0.00 0.00 -0.00 -0.07 4 6 0.14 -0.06 -0.00 0.12 0.05 0.00 -0.00 -0.00 0.07 5 6 -0.12 -0.07 -0.00 -0.07 -0.03 -0.00 0.00 0.00 -0.00 6 6 -0.07 0.12 -0.00 -0.07 0.05 0.00 -0.00 -0.00 -0.05 7 1 0.10 0.55 0.00 0.11 0.50 -0.00 -0.00 0.00 0.15 8 1 0.13 -0.07 0.03 0.15 -0.16 0.03 0.02 0.29 0.10 9 1 0.13 -0.07 -0.03 0.15 -0.16 -0.03 -0.02 -0.29 0.10 10 1 -0.05 -0.14 0.00 0.04 -0.17 0.00 -0.14 0.23 0.01 11 1 -0.05 -0.14 -0.00 0.04 -0.17 -0.00 0.14 -0.23 0.01 12 1 0.13 -0.05 -0.00 0.15 -0.03 -0.01 -0.25 -0.01 -0.09 13 1 0.13 -0.05 0.00 0.15 -0.03 0.01 0.25 0.01 -0.09 14 1 0.13 -0.05 -0.00 -0.15 0.03 0.01 0.25 0.01 0.09 15 1 0.13 -0.05 0.00 -0.15 0.03 -0.01 -0.25 -0.01 0.09 16 1 -0.05 -0.14 0.00 -0.04 0.17 -0.00 0.14 -0.23 -0.01 17 1 -0.05 -0.14 -0.00 -0.04 0.17 0.00 -0.14 0.23 -0.01 18 1 0.10 0.55 -0.00 -0.11 -0.50 -0.00 -0.00 0.00 -0.15 19 1 0.13 -0.07 -0.03 -0.15 0.16 0.03 0.02 0.29 -0.10 20 1 0.13 -0.07 0.03 -0.15 0.16 -0.03 -0.02 -0.29 -0.10 16 17 18 AG AU BU Frequencies -- 1006.0582 1016.5396 1047.1593 Red. masses -- 3.9510 1.1179 2.6018 Frc consts -- 2.3562 0.6806 1.6809 IR Inten -- 0.0000 0.3209 0.0869 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.19 0.00 0.00 -0.00 -0.05 -0.07 -0.15 -0.00 2 6 -0.01 0.22 -0.00 0.00 0.00 0.05 -0.04 0.20 0.00 3 6 0.04 0.22 0.00 -0.00 0.00 -0.02 0.06 -0.02 -0.00 4 6 -0.04 -0.22 0.00 0.00 -0.00 -0.02 0.06 -0.02 0.00 5 6 0.01 -0.22 -0.00 -0.00 -0.00 0.05 -0.04 0.20 -0.00 6 6 0.02 0.19 0.00 -0.00 0.00 -0.05 -0.07 -0.15 0.00 7 1 -0.01 0.12 -0.00 0.00 0.00 0.11 0.04 0.11 0.00 8 1 -0.04 0.27 -0.00 0.02 0.21 0.06 0.09 -0.31 0.02 9 1 -0.04 0.27 0.00 -0.02 -0.21 0.06 0.09 -0.31 -0.02 10 1 0.01 -0.22 -0.00 -0.24 0.13 -0.05 -0.05 0.21 -0.00 11 1 0.01 -0.22 0.00 0.24 -0.13 -0.05 -0.05 0.21 0.00 12 1 -0.04 -0.22 -0.00 -0.15 0.30 0.02 0.18 -0.16 0.01 13 1 -0.04 -0.22 0.00 0.15 -0.30 0.02 0.18 -0.16 -0.01 14 1 0.04 0.22 0.00 -0.15 0.30 0.02 0.18 -0.16 0.01 15 1 0.04 0.22 -0.00 0.15 -0.30 0.02 0.18 -0.16 -0.01 16 1 -0.01 0.22 0.00 -0.24 0.13 -0.05 -0.05 0.21 -0.00 17 1 -0.01 0.22 -0.00 0.24 -0.13 -0.05 -0.05 0.21 0.00 18 1 0.01 -0.12 -0.00 -0.00 -0.00 0.11 0.04 0.11 -0.00 19 1 0.04 -0.27 -0.00 -0.02 -0.21 0.06 0.09 -0.31 -0.02 20 1 0.04 -0.27 0.00 0.02 0.21 0.06 0.09 -0.31 0.02 19 20 21 AG BU AG Frequencies -- 1062.7262 1075.6595 1158.6979 Red. masses -- 2.2812 1.7346 2.4765 Frc consts -- 1.5179 1.1825 1.9590 IR Inten -- 0.0000 4.3183 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 -0.00 -0.07 0.01 0.00 0.10 0.02 0.00 2 6 0.08 -0.09 0.00 0.12 0.01 -0.00 -0.14 -0.08 -0.00 3 6 -0.07 0.18 -0.00 -0.11 0.03 0.00 0.15 0.08 -0.00 4 6 0.07 -0.18 -0.00 -0.11 0.03 -0.00 -0.15 -0.08 -0.00 5 6 -0.08 0.09 0.00 0.12 0.01 0.00 0.14 0.08 0.00 6 6 -0.02 -0.07 -0.00 -0.07 0.01 -0.00 -0.10 -0.02 0.00 7 1 -0.01 -0.04 0.00 0.07 0.36 0.00 0.06 0.35 -0.00 8 1 -0.01 -0.09 -0.00 0.14 -0.17 0.04 0.17 -0.24 0.05 9 1 -0.01 -0.09 0.00 0.14 -0.17 -0.04 0.17 -0.24 -0.05 10 1 -0.17 0.21 -0.01 0.25 -0.21 -0.01 0.20 -0.04 -0.01 11 1 -0.17 0.21 0.01 0.25 -0.21 0.01 0.20 -0.04 0.01 12 1 0.17 -0.33 -0.00 -0.02 -0.11 -0.00 -0.12 -0.08 0.01 13 1 0.17 -0.33 0.00 -0.02 -0.11 0.00 -0.12 -0.08 -0.01 14 1 -0.17 0.33 0.00 -0.02 -0.11 -0.00 0.12 0.08 -0.01 15 1 -0.17 0.33 -0.00 -0.02 -0.11 0.00 0.12 0.08 0.01 16 1 0.17 -0.21 0.01 0.25 -0.21 -0.01 -0.20 0.04 0.01 17 1 0.17 -0.21 -0.01 0.25 -0.21 0.01 -0.20 0.04 -0.01 18 1 0.01 0.04 0.00 0.07 0.36 -0.00 -0.06 -0.35 -0.00 19 1 0.01 0.09 -0.00 0.14 -0.17 -0.04 -0.17 0.24 0.05 20 1 0.01 0.09 0.00 0.14 -0.17 0.04 -0.17 0.24 -0.05 22 23 24 BG AU BU Frequencies -- 1208.3373 1254.4495 1277.1037 Red. masses -- 1.8600 1.3998 1.3064 Frc consts -- 1.6001 1.2978 1.2554 IR Inten -- 0.0000 0.0118 2.2442 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 -0.00 0.00 -0.08 -0.05 -0.01 0.00 2 6 -0.00 0.00 -0.13 -0.00 -0.00 0.10 0.07 -0.01 -0.00 3 6 0.00 -0.00 0.13 -0.00 0.00 -0.03 0.02 -0.08 -0.00 4 6 0.00 -0.00 -0.13 0.00 -0.00 -0.03 0.02 -0.08 0.00 5 6 -0.00 0.00 0.13 0.00 0.00 0.10 0.07 -0.01 0.00 6 6 0.00 0.00 -0.08 0.00 -0.00 -0.08 -0.05 -0.01 -0.00 7 1 -0.00 -0.00 0.16 -0.00 -0.00 0.16 0.02 0.16 0.00 8 1 0.05 0.25 0.07 0.06 0.22 0.06 0.07 -0.07 0.04 9 1 -0.05 -0.25 0.07 -0.06 -0.22 0.06 0.07 -0.07 -0.04 10 1 -0.22 -0.13 -0.07 -0.05 -0.28 -0.05 -0.08 0.20 -0.01 11 1 0.22 0.13 -0.07 0.05 0.28 -0.05 -0.08 0.20 0.01 12 1 0.21 0.16 0.08 0.22 -0.20 0.02 -0.25 0.34 0.00 13 1 -0.21 -0.16 0.08 -0.22 0.20 0.02 -0.25 0.34 -0.00 14 1 -0.21 -0.16 -0.08 0.22 -0.20 0.02 -0.25 0.34 0.00 15 1 0.21 0.16 -0.08 -0.22 0.20 0.02 -0.25 0.34 -0.00 16 1 0.22 0.13 0.07 -0.05 -0.28 -0.05 -0.08 0.20 -0.01 17 1 -0.22 -0.13 0.07 0.05 0.28 -0.05 -0.08 0.20 0.01 18 1 -0.00 -0.00 -0.16 0.00 0.00 0.16 0.02 0.16 -0.00 19 1 0.05 0.25 -0.07 -0.06 -0.22 0.06 0.07 -0.07 -0.04 20 1 -0.05 -0.25 -0.07 0.06 0.22 0.06 0.07 -0.07 0.04 25 26 27 BG BG AU Frequencies -- 1310.1071 1332.5116 1337.4835 Red. masses -- 1.2077 1.0415 1.1072 Frc consts -- 1.2213 1.0896 1.1670 IR Inten -- 0.0000 0.0000 0.8194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.06 -0.00 0.00 0.01 0.00 0.00 0.03 2 6 0.00 -0.00 0.02 0.00 0.00 0.03 -0.00 0.00 0.03 3 6 0.00 -0.00 0.07 -0.00 -0.00 0.02 -0.00 0.00 -0.05 4 6 0.00 -0.00 -0.07 -0.00 -0.00 -0.02 0.00 -0.00 -0.05 5 6 0.00 -0.00 -0.02 0.00 0.00 -0.03 0.00 -0.00 0.03 6 6 -0.00 0.00 0.06 -0.00 0.00 -0.01 -0.00 -0.00 0.03 7 1 0.00 0.00 -0.10 0.00 0.00 -0.02 0.00 0.00 -0.03 8 1 -0.04 -0.14 -0.03 -0.01 0.03 -0.00 -0.01 -0.08 -0.01 9 1 0.04 0.14 -0.03 0.01 -0.03 -0.00 0.01 0.08 -0.01 10 1 -0.20 0.37 0.00 0.15 -0.13 0.01 -0.26 0.30 -0.01 11 1 0.20 -0.37 0.00 -0.15 0.13 0.01 0.26 -0.30 -0.01 12 1 0.03 0.19 0.03 -0.22 0.40 0.01 0.23 -0.17 0.01 13 1 -0.03 -0.19 0.03 0.22 -0.40 0.01 -0.23 0.17 0.01 14 1 -0.03 -0.19 -0.03 0.22 -0.40 -0.01 0.23 -0.17 0.01 15 1 0.03 0.19 -0.03 -0.22 0.40 -0.01 -0.23 0.17 0.01 16 1 0.20 -0.37 -0.00 -0.15 0.13 -0.01 -0.26 0.30 -0.01 17 1 -0.20 0.37 -0.00 0.15 -0.13 -0.01 0.26 -0.30 -0.01 18 1 0.00 0.00 0.10 0.00 0.00 0.02 -0.00 -0.00 -0.03 19 1 -0.04 -0.14 0.03 -0.01 0.03 0.00 0.01 0.08 -0.01 20 1 0.04 0.14 0.03 0.01 -0.03 0.00 -0.01 -0.08 -0.01 28 29 30 AG BU AG Frequencies -- 1344.4338 1389.9188 1398.6041 Red. masses -- 1.3585 1.4761 1.5777 Frc consts -- 1.4467 1.6802 1.8182 IR Inten -- 0.0000 2.2268 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.00 0.03 -0.00 -0.00 -0.01 0.04 0.00 2 6 -0.07 0.07 -0.00 -0.06 0.11 -0.00 0.04 -0.07 -0.00 3 6 -0.06 0.03 0.00 0.03 -0.07 -0.00 -0.07 0.11 0.00 4 6 0.06 -0.03 0.00 0.03 -0.07 0.00 0.07 -0.11 0.00 5 6 0.07 -0.07 -0.00 -0.06 0.11 0.00 -0.04 0.07 -0.00 6 6 -0.04 -0.01 -0.00 0.03 -0.00 0.00 0.01 -0.04 0.00 7 1 0.02 0.17 0.00 -0.01 -0.11 -0.00 0.07 0.10 -0.00 8 1 0.06 0.00 0.06 -0.06 -0.02 -0.06 -0.08 0.12 0.02 9 1 0.06 0.00 -0.06 -0.06 -0.02 0.06 -0.08 0.12 -0.02 10 1 -0.21 0.34 -0.00 0.23 -0.33 -0.00 0.14 -0.19 -0.00 11 1 -0.21 0.34 0.00 0.23 -0.33 0.00 0.14 -0.19 0.00 12 1 -0.12 0.21 -0.01 -0.15 0.20 0.01 -0.22 0.32 -0.00 13 1 -0.12 0.21 0.01 -0.15 0.20 -0.01 -0.22 0.32 0.00 14 1 0.12 -0.21 0.01 -0.15 0.20 0.01 0.22 -0.32 0.00 15 1 0.12 -0.21 -0.01 -0.15 0.20 -0.01 0.22 -0.32 -0.00 16 1 0.21 -0.34 0.00 0.23 -0.33 -0.00 -0.14 0.19 0.00 17 1 0.21 -0.34 -0.00 0.23 -0.33 0.00 -0.14 0.19 -0.00 18 1 -0.02 -0.17 0.00 -0.01 -0.11 0.00 -0.07 -0.10 -0.00 19 1 -0.06 -0.00 0.06 -0.06 -0.02 0.06 0.08 -0.12 0.02 20 1 -0.06 -0.00 -0.06 -0.06 -0.02 -0.06 0.08 -0.12 -0.02 31 32 33 BU AG AG Frequencies -- 1413.3266 1416.1362 1486.1108 Red. masses -- 1.2339 1.2492 1.0736 Frc consts -- 1.4521 1.4760 1.3970 IR Inten -- 4.9558 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 -0.00 -0.00 0.09 0.00 -0.00 0.00 -0.00 2 6 -0.00 0.02 0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 3 6 0.00 -0.00 0.00 0.03 -0.03 0.00 0.04 0.03 0.00 4 6 0.00 -0.00 -0.00 -0.03 0.03 0.00 -0.04 -0.03 0.00 5 6 -0.00 0.02 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 6 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.00 -0.00 -0.00 7 1 0.17 0.36 -0.00 0.16 0.35 -0.00 0.02 0.04 0.00 8 1 -0.10 0.37 0.13 -0.08 0.35 0.14 -0.04 -0.00 -0.02 9 1 -0.10 0.37 -0.13 -0.08 0.35 -0.14 -0.04 -0.00 0.02 10 1 0.02 -0.03 -0.00 -0.01 0.02 -0.00 -0.09 -0.05 -0.08 11 1 0.02 -0.03 0.00 -0.01 0.02 0.00 -0.09 -0.05 0.08 12 1 -0.02 -0.00 -0.01 0.06 -0.13 -0.01 0.31 0.21 0.30 13 1 -0.02 -0.00 0.01 0.06 -0.13 0.01 0.31 0.21 -0.30 14 1 -0.02 -0.00 -0.01 -0.06 0.13 0.01 -0.31 -0.21 -0.30 15 1 -0.02 -0.00 0.01 -0.06 0.13 -0.01 -0.31 -0.21 0.30 16 1 0.02 -0.03 -0.00 0.01 -0.02 0.00 0.09 0.05 0.08 17 1 0.02 -0.03 0.00 0.01 -0.02 -0.00 0.09 0.05 -0.08 18 1 0.17 0.36 0.00 -0.16 -0.35 -0.00 -0.02 -0.04 0.00 19 1 -0.10 0.37 -0.13 0.08 -0.35 0.14 0.04 0.00 -0.02 20 1 -0.10 0.37 0.13 0.08 -0.35 -0.14 0.04 0.00 0.02 34 35 36 BU AG AU Frequencies -- 1486.7357 1493.0100 1499.6856 Red. masses -- 1.0671 1.0532 1.0399 Frc consts -- 1.3896 1.3832 1.3780 IR Inten -- 0.5523 0.0000 15.6294 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.03 2 6 -0.03 -0.03 -0.00 0.02 0.03 0.00 0.00 0.00 -0.02 3 6 0.03 0.01 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 4 6 0.03 0.01 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 5 6 -0.03 -0.03 0.00 -0.02 -0.03 0.00 -0.00 -0.00 -0.02 6 6 0.01 0.00 0.00 0.02 0.00 0.00 -0.00 -0.00 -0.03 7 1 0.03 0.07 -0.00 0.07 0.17 -0.00 -0.00 -0.00 0.50 8 1 -0.11 -0.05 -0.09 -0.23 -0.09 -0.18 0.27 -0.23 0.03 9 1 -0.11 -0.05 0.09 -0.23 -0.09 0.18 -0.27 0.23 0.03 10 1 0.25 0.18 0.25 0.23 0.19 0.23 0.01 0.03 0.00 11 1 0.25 0.18 -0.25 0.23 0.19 -0.23 -0.01 -0.03 0.00 12 1 -0.17 -0.11 -0.16 0.04 0.02 0.04 -0.01 0.01 -0.00 13 1 -0.17 -0.11 0.16 0.04 0.02 -0.04 0.01 -0.01 -0.00 14 1 -0.17 -0.11 -0.16 -0.04 -0.02 -0.04 -0.01 0.01 -0.00 15 1 -0.17 -0.11 0.16 -0.04 -0.02 0.04 0.01 -0.01 -0.00 16 1 0.25 0.18 0.25 -0.23 -0.19 -0.23 0.01 0.03 0.00 17 1 0.25 0.18 -0.25 -0.23 -0.19 0.23 -0.01 -0.03 0.00 18 1 0.03 0.07 0.00 -0.07 -0.17 -0.00 0.00 0.00 0.50 19 1 -0.11 -0.05 0.09 0.23 0.09 -0.18 -0.27 0.23 0.03 20 1 -0.11 -0.05 -0.09 0.23 0.09 0.18 0.27 -0.23 0.03 37 38 39 BU BG AG Frequencies -- 1499.7392 1499.8961 1508.4500 Red. masses -- 1.0633 1.0394 1.0812 Frc consts -- 1.4091 1.3778 1.4495 IR Inten -- 2.5225 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 -0.00 -0.00 -0.00 0.03 0.03 0.00 0.00 2 6 -0.02 0.01 -0.00 -0.00 0.00 0.02 0.05 0.02 0.00 3 6 0.03 0.01 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 4 6 0.03 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 5 6 -0.02 0.01 0.00 -0.00 0.00 -0.02 -0.05 -0.02 0.00 6 6 -0.03 -0.00 0.00 -0.00 -0.00 -0.03 -0.03 -0.00 0.00 7 1 -0.10 -0.22 -0.00 -0.00 -0.00 0.50 -0.09 -0.19 -0.00 8 1 0.29 0.11 0.23 0.27 -0.23 0.03 0.26 0.11 0.21 9 1 0.29 0.11 -0.23 -0.27 0.23 0.03 0.26 0.11 -0.21 10 1 0.00 -0.04 -0.01 0.01 0.03 -0.00 0.21 0.10 0.19 11 1 0.00 -0.04 0.01 -0.01 -0.03 -0.00 0.21 0.10 -0.19 12 1 -0.17 -0.11 -0.17 -0.01 0.02 -0.00 0.08 0.05 0.07 13 1 -0.17 -0.11 0.17 0.01 -0.02 -0.00 0.08 0.05 -0.07 14 1 -0.17 -0.11 -0.17 0.01 -0.02 0.00 -0.08 -0.05 -0.07 15 1 -0.17 -0.11 0.17 -0.01 0.02 0.00 -0.08 -0.05 0.07 16 1 0.00 -0.04 -0.01 -0.01 -0.03 0.00 -0.21 -0.10 -0.19 17 1 0.00 -0.04 0.01 0.01 0.03 0.00 -0.21 -0.10 0.19 18 1 -0.10 -0.22 0.00 -0.00 -0.00 -0.50 0.09 0.19 -0.00 19 1 0.29 0.11 -0.23 0.27 -0.23 -0.03 -0.26 -0.11 0.21 20 1 0.29 0.11 0.23 -0.27 0.23 -0.03 -0.26 -0.11 -0.21 40 41 42 BU AG BU Frequencies -- 1515.0069 2988.9800 2992.4067 Red. masses -- 1.0942 1.0571 1.0579 Frc consts -- 1.4797 5.5644 5.5812 IR Inten -- 11.7699 0.0000 5.9406 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.04 -0.02 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 3 6 -0.03 -0.02 0.00 -0.04 -0.03 0.00 0.03 0.02 0.00 4 6 -0.03 -0.02 -0.00 0.04 0.03 0.00 0.03 0.02 -0.00 5 6 -0.04 -0.02 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 6 6 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 7 1 -0.05 -0.10 0.00 -0.03 0.01 0.00 -0.04 0.01 -0.00 8 1 0.15 0.07 0.12 0.02 0.01 -0.03 0.01 0.00 -0.01 9 1 0.15 0.07 -0.12 0.02 0.01 0.03 0.01 0.00 0.01 10 1 0.21 0.11 0.19 0.02 0.01 -0.03 0.13 0.09 -0.22 11 1 0.21 0.11 -0.19 0.02 0.01 0.03 0.13 0.09 0.22 12 1 0.21 0.14 0.21 -0.24 -0.16 0.40 -0.20 -0.13 0.34 13 1 0.21 0.14 -0.21 -0.24 -0.16 -0.40 -0.20 -0.13 -0.34 14 1 0.21 0.14 0.21 0.24 0.16 -0.40 -0.20 -0.13 0.34 15 1 0.21 0.14 -0.21 0.24 0.16 0.40 -0.20 -0.13 -0.34 16 1 0.21 0.11 0.19 -0.02 -0.01 0.03 0.13 0.09 -0.22 17 1 0.21 0.11 -0.19 -0.02 -0.01 -0.03 0.13 0.09 0.22 18 1 -0.05 -0.10 -0.00 0.03 -0.01 0.00 -0.04 0.01 0.00 19 1 0.15 0.07 -0.12 -0.02 -0.01 -0.03 0.01 0.00 0.01 20 1 0.15 0.07 0.12 -0.02 -0.01 0.03 0.01 0.00 -0.01 43 44 45 AG BG BU Frequencies -- 3003.6671 3004.1736 3008.2949 Red. masses -- 1.0595 1.0992 1.0590 Frc consts -- 5.6321 5.8449 5.6465 IR Inten -- 0.0000 0.0000 100.5851 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 2 6 -0.04 -0.03 0.00 0.00 0.00 -0.02 0.03 0.02 0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.06 0.02 0.01 -0.00 4 6 0.00 0.00 -0.00 -0.00 -0.00 -0.06 0.02 0.01 0.00 5 6 0.04 0.03 0.00 0.00 0.00 0.02 0.03 0.02 -0.00 6 6 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 7 1 0.04 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 8 1 0.02 0.02 -0.04 -0.01 -0.01 0.02 0.05 0.04 -0.10 9 1 0.02 0.02 0.04 0.01 0.01 0.02 0.05 0.04 0.10 10 1 -0.24 -0.16 0.40 0.10 0.06 -0.15 -0.20 -0.13 0.34 11 1 -0.24 -0.16 -0.40 -0.10 -0.06 -0.15 -0.20 -0.13 -0.34 12 1 -0.02 -0.01 0.03 -0.23 -0.15 0.37 -0.12 -0.08 0.21 13 1 -0.02 -0.01 -0.03 0.23 0.15 0.37 -0.12 -0.08 -0.21 14 1 0.02 0.01 -0.03 0.23 0.15 -0.37 -0.12 -0.08 0.21 15 1 0.02 0.01 0.03 -0.23 -0.15 -0.37 -0.12 -0.08 -0.21 16 1 0.24 0.16 -0.40 -0.10 -0.06 0.15 -0.20 -0.13 0.34 17 1 0.24 0.16 0.40 0.10 0.06 0.15 -0.20 -0.13 -0.34 18 1 -0.04 0.01 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 19 1 -0.02 -0.02 -0.04 -0.01 -0.01 -0.02 0.05 0.04 0.10 20 1 -0.02 -0.02 0.04 0.01 0.01 -0.02 0.05 0.04 -0.10 46 47 48 AU BU AG Frequencies -- 3015.1836 3017.2629 3017.4056 Red. masses -- 1.1018 1.0359 1.0353 Frc consts -- 5.9019 5.5565 5.5538 IR Inten -- 0.0777 97.9040 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.00 0.03 0.00 -0.01 -0.03 0.00 2 6 -0.00 -0.00 -0.05 0.01 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 0.04 0.01 0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.00 -0.00 0.04 0.01 0.00 -0.00 0.00 0.00 -0.00 5 6 0.00 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 6 6 -0.00 0.00 0.01 0.00 0.03 -0.00 0.01 0.03 0.00 7 1 0.00 -0.00 0.00 0.34 -0.12 0.00 0.34 -0.12 0.00 8 1 0.04 0.03 -0.06 -0.19 -0.14 0.34 -0.20 -0.14 0.35 9 1 -0.04 -0.03 -0.06 -0.19 -0.14 -0.34 -0.20 -0.14 -0.35 10 1 -0.19 -0.13 0.30 -0.04 -0.02 0.06 -0.01 -0.00 0.02 11 1 0.19 0.13 0.30 -0.04 -0.02 -0.06 -0.01 -0.00 -0.02 12 1 0.16 0.11 -0.25 -0.04 -0.02 0.06 -0.02 -0.01 0.03 13 1 -0.16 -0.11 -0.25 -0.04 -0.02 -0.06 -0.02 -0.01 -0.03 14 1 0.16 0.11 -0.25 -0.04 -0.02 0.06 0.02 0.01 -0.03 15 1 -0.16 -0.11 -0.25 -0.04 -0.02 -0.06 0.02 0.01 0.03 16 1 -0.19 -0.13 0.30 -0.04 -0.02 0.06 0.01 0.00 -0.02 17 1 0.19 0.13 0.30 -0.04 -0.02 -0.06 0.01 0.00 0.02 18 1 -0.00 0.00 0.00 0.34 -0.12 -0.00 -0.34 0.12 0.00 19 1 -0.04 -0.03 -0.06 -0.19 -0.14 -0.34 0.20 0.14 0.35 20 1 0.04 0.03 -0.06 -0.19 -0.14 0.34 0.20 0.14 -0.35 49 50 51 BG AU BG Frequencies -- 3031.5942 3045.1477 3075.0335 Red. masses -- 1.1043 1.1051 1.1025 Frc consts -- 5.9799 6.0379 6.1424 IR Inten -- 0.0000 68.6553 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 -0.00 0.02 -0.00 0.00 0.06 2 6 0.00 0.00 0.06 0.00 0.00 -0.04 -0.00 -0.00 0.02 3 6 -0.00 0.00 0.03 0.00 0.00 -0.05 0.00 -0.00 0.01 4 6 -0.00 0.00 -0.03 -0.00 -0.00 -0.05 0.00 -0.00 -0.01 5 6 0.00 0.00 -0.06 -0.00 -0.00 -0.04 -0.00 -0.00 -0.02 6 6 0.00 0.00 0.02 -0.00 0.00 0.02 -0.00 0.00 -0.06 7 1 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 8 1 0.07 0.05 -0.12 0.08 0.06 -0.14 -0.23 -0.17 0.38 9 1 -0.07 -0.05 -0.12 -0.08 -0.06 -0.14 0.23 0.17 0.38 10 1 -0.22 -0.15 0.35 -0.14 -0.09 0.22 -0.07 -0.05 0.12 11 1 0.22 0.15 0.35 0.14 0.09 0.22 0.07 0.05 0.12 12 1 -0.09 -0.06 0.15 -0.19 -0.13 0.30 -0.02 -0.01 0.03 13 1 0.09 0.06 0.15 0.19 0.13 0.30 0.02 0.01 0.03 14 1 0.09 0.06 -0.15 -0.19 -0.13 0.30 0.02 0.01 -0.03 15 1 -0.09 -0.06 -0.15 0.19 0.13 0.30 -0.02 -0.01 -0.03 16 1 0.22 0.15 -0.35 -0.14 -0.09 0.22 0.07 0.05 -0.12 17 1 -0.22 -0.15 -0.35 0.14 0.09 0.22 -0.07 -0.05 -0.12 18 1 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.01 19 1 0.07 0.05 0.12 -0.08 -0.06 -0.14 -0.23 -0.17 -0.38 20 1 -0.07 -0.05 0.12 0.08 0.06 -0.14 0.23 0.17 -0.38 52 53 54 AU AG BU Frequencies -- 3075.8514 3079.5010 3079.5241 Red. masses -- 1.1024 1.1009 1.1009 Frc consts -- 6.1450 6.1512 6.1515 IR Inten -- 135.4448 0.0000 86.9963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.06 0.06 -0.00 -0.00 -0.06 0.00 -0.00 2 6 -0.00 -0.00 -0.02 0.01 0.00 -0.00 -0.01 -0.00 -0.00 3 6 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.00 0.00 -0.02 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 6 6 0.00 -0.00 -0.06 -0.06 0.00 -0.00 -0.06 0.00 0.00 7 1 -0.00 0.00 -0.01 0.56 -0.22 -0.00 0.56 -0.22 0.00 8 1 -0.22 -0.17 0.37 0.10 0.09 -0.21 0.11 0.09 -0.21 9 1 0.22 0.17 0.37 0.10 0.09 0.21 0.11 0.09 0.21 10 1 -0.08 -0.06 0.13 0.03 0.02 -0.04 0.03 0.02 -0.04 11 1 0.08 0.06 0.13 0.03 0.02 0.04 0.03 0.02 0.04 12 1 -0.04 -0.03 0.07 0.00 -0.00 -0.00 0.01 0.00 -0.01 13 1 0.04 0.03 0.07 0.00 -0.00 0.00 0.01 0.00 0.01 14 1 -0.04 -0.03 0.07 -0.00 0.00 0.00 0.01 0.00 -0.01 15 1 0.04 0.03 0.07 -0.00 0.00 -0.00 0.01 0.00 0.01 16 1 -0.08 -0.06 0.13 -0.03 -0.02 0.04 0.03 0.02 -0.04 17 1 0.08 0.06 0.13 -0.03 -0.02 -0.04 0.03 0.02 0.04 18 1 0.00 -0.00 -0.01 -0.56 0.22 -0.00 0.56 -0.22 -0.00 19 1 0.22 0.17 0.37 -0.10 -0.09 -0.21 0.11 0.09 0.21 20 1 -0.22 -0.17 0.37 -0.10 -0.09 0.21 0.11 0.09 -0.21 ------------------- - 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 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 86.10955 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 123.017727 1598.308034 1654.777363 X -0.497584 0.867416 0.000000 Y 0.867416 0.497584 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.70408 0.05419 0.05234 Rotational constants (GHZ): 14.67058 1.12916 1.09062 Zero-point vibrational energy 493629.3 (Joules/Mol) 117.98022 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.30 141.46 187.46 212.26 341.02 (Kelvin) 357.12 426.39 525.38 670.18 1054.67 1076.54 1165.07 1275.41 1305.50 1309.91 1447.49 1462.57 1506.63 1529.03 1547.63 1667.11 1738.53 1804.87 1837.47 1884.95 1917.19 1924.34 1934.34 1999.78 2012.28 2033.46 2037.50 2138.18 2139.08 2148.11 2157.71 2157.79 2158.02 2170.32 2179.76 4300.48 4305.41 4321.61 4322.34 4328.27 4338.18 4341.17 4341.37 4361.79 4381.29 4424.29 4425.46 4430.72 4430.75 Zero-point correction= 0.188013 (Hartree/Particle) Thermal correction to Energy= 0.196472 Thermal correction to Enthalpy= 0.197416 Thermal correction to Gibbs Free Energy= 0.155986 Sum of electronic and zero-point Energies= -236.971399 Sum of electronic and thermal Energies= -236.962940 Sum of electronic and thermal Enthalpies= -236.961996 Sum of electronic and thermal Free Energies= -237.003426 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 123.288 29.439 87.196 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.272 Rotational 0.889 2.981 25.901 Vibrational 121.510 23.477 22.023 Vibration 1 0.599 1.967 4.084 Vibration 2 0.604 1.950 3.487 Vibration 3 0.612 1.923 2.942 Vibration 4 0.617 1.905 2.704 Vibration 5 0.656 1.784 1.825 Vibration 6 0.662 1.766 1.743 Vibration 7 0.690 1.681 1.437 Vibration 8 0.738 1.544 1.100 Vibration 9 0.823 1.326 0.749 Q Log10(Q) Ln(Q) Total Bot 0.178364D-71 -71.748692 -165.207468 Total V=0 0.538787D+15 14.731417 33.920341 Vib (Bot) 0.556260D-84 -84.254722 -194.003667 Vib (Bot) 1 0.284403D+01 0.453934 1.045223 Vib (Bot) 2 0.208801D+01 0.319733 0.736212 Vib (Bot) 3 0.156454D+01 0.194388 0.447595 Vib (Bot) 4 0.137538D+01 0.138424 0.318732 Vib (Bot) 5 0.828389D+00 -0.081766 -0.188272 Vib (Bot) 6 0.786983D+00 -0.104034 -0.239548 Vib (Bot) 7 0.643030D+00 -0.191769 -0.441563 Vib (Bot) 8 0.500212D+00 -0.300846 -0.692723 Vib (Bot) 9 0.363397D+00 -0.439618 -1.012259 Vib (V=0) 0.168030D+03 2.225387 5.124142 Vib (V=0) 1 0.338765D+01 0.529898 1.220136 Vib (V=0) 2 0.264704D+01 0.422761 0.973443 Vib (V=0) 3 0.214250D+01 0.330920 0.761973 Vib (V=0) 4 0.196345D+01 0.293019 0.674702 Vib (V=0) 5 0.146759D+01 0.166604 0.383621 Vib (V=0) 6 0.143239D+01 0.156060 0.359341 Vib (V=0) 7 0.131455D+01 0.118776 0.273493 Vib (V=0) 8 0.120726D+01 0.081800 0.188351 Vib (V=0) 9 0.111811D+01 0.048484 0.111638 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.314073D+08 7.497031 17.262552 Rotational 0.102094D+06 5.008999 11.533648 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017447 0.000000000 -0.000029425 2 6 -0.000047085 -0.000000000 -0.000055322 3 6 0.000015332 0.000000000 0.000046823 4 6 -0.000015332 0.000000000 -0.000046823 5 6 0.000047085 0.000000000 0.000055322 6 6 0.000017447 -0.000000000 0.000029425 7 1 -0.000025180 -0.000000000 -0.000001837 8 1 -0.000002182 0.000009257 0.000019086 9 1 -0.000002182 -0.000009257 0.000019086 10 1 0.000010887 0.000000394 -0.000040339 11 1 0.000010887 -0.000000394 -0.000040339 12 1 -0.000015124 -0.000008691 0.000001638 13 1 -0.000015124 0.000008691 0.000001638 14 1 0.000015124 0.000008691 -0.000001638 15 1 0.000015124 -0.000008691 -0.000001638 16 1 -0.000010887 -0.000000394 0.000040339 17 1 -0.000010887 0.000000394 0.000040339 18 1 0.000025180 0.000000000 0.000001837 19 1 0.000002182 0.000009257 -0.000019086 20 1 0.000002182 -0.000009257 -0.000019086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055322 RMS 0.000022006 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067441 RMS 0.000017347 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 --- 0.00186 0.00214 0.00235 0.00267 0.00285 Eigenvalues --- 0.03123 0.03350 0.03651 0.03844 0.03849 Eigenvalues --- 0.03911 0.03950 0.03966 0.04547 0.04549 Eigenvalues --- 0.04552 0.04564 0.06885 0.07092 0.07260 Eigenvalues --- 0.07263 0.09367 0.10430 0.12009 0.12066 Eigenvalues --- 0.12069 0.13167 0.13358 0.13487 0.15420 Eigenvalues --- 0.15791 0.15841 0.18078 0.21052 0.22894 Eigenvalues --- 0.27013 0.27514 0.28189 0.29045 0.30856 Eigenvalues --- 0.31626 0.31713 0.31926 0.32075 0.32615 Eigenvalues --- 0.32779 0.32813 0.32825 0.33012 0.33035 Eigenvalues --- 0.33163 0.33389 0.34049 0.34105 Angle between quadratic step and forces= 43.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018021 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 3.69D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89011 0.00007 0.00000 0.00013 0.00013 2.89024 R2 2.06491 -0.00002 0.00000 -0.00007 -0.00007 2.06485 R3 2.06675 0.00002 0.00000 0.00004 0.00004 2.06680 R4 2.06675 0.00002 0.00000 0.00004 0.00004 2.06680 R5 2.89243 0.00007 0.00000 0.00026 0.00026 2.89269 R6 2.07093 0.00002 0.00000 0.00006 0.00006 2.07098 R7 2.07093 0.00002 0.00000 0.00006 0.00006 2.07098 R8 2.89191 -0.00000 0.00000 -0.00005 -0.00005 2.89186 R9 2.07306 0.00000 0.00000 0.00001 0.00001 2.07307 R10 2.07306 0.00000 0.00000 0.00001 0.00001 2.07307 R11 2.89243 0.00007 0.00000 0.00026 0.00026 2.89269 R12 2.07306 0.00000 0.00000 0.00001 0.00001 2.07307 R13 2.07306 0.00000 0.00000 0.00001 0.00001 2.07307 R14 2.89011 0.00007 0.00000 0.00013 0.00013 2.89024 R15 2.07093 0.00002 0.00000 0.00006 0.00006 2.07098 R16 2.07093 0.00002 0.00000 0.00006 0.00006 2.07098 R17 2.06491 -0.00002 0.00000 -0.00007 -0.00007 2.06485 R18 2.06675 0.00002 0.00000 0.00004 0.00004 2.06680 R19 2.06675 0.00002 0.00000 0.00004 0.00004 2.06680 A1 1.94584 0.00000 0.00000 0.00001 0.00001 1.94586 A2 1.94040 0.00002 0.00000 0.00009 0.00009 1.94049 A3 1.94040 0.00002 0.00000 0.00009 0.00009 1.94049 A4 1.87891 -0.00001 0.00000 -0.00008 -0.00008 1.87883 A5 1.87891 -0.00001 0.00000 -0.00008 -0.00008 1.87883 A6 1.87624 -0.00001 0.00000 -0.00005 -0.00005 1.87619 A7 1.97757 0.00000 0.00000 0.00009 0.00009 1.97766 A8 1.90992 0.00002 0.00000 0.00027 0.00027 1.91018 A9 1.90992 0.00002 0.00000 0.00027 0.00027 1.91018 A10 1.90581 -0.00001 0.00000 -0.00018 -0.00018 1.90562 A11 1.90581 -0.00001 0.00000 -0.00018 -0.00018 1.90562 A12 1.85050 -0.00001 0.00000 -0.00028 -0.00028 1.85022 A13 1.98468 0.00000 0.00000 -0.00000 -0.00000 1.98468 A14 1.90522 0.00001 0.00000 0.00007 0.00007 1.90529 A15 1.90522 0.00001 0.00000 0.00007 0.00007 1.90529 A16 1.90726 -0.00000 0.00000 0.00001 0.00001 1.90727 A17 1.90726 -0.00000 0.00000 0.00001 0.00001 1.90727 A18 1.84934 -0.00001 0.00000 -0.00019 -0.00019 1.84915 A19 1.98468 0.00000 0.00000 -0.00000 -0.00000 1.98468 A20 1.90726 -0.00000 0.00000 0.00001 0.00001 1.90727 A21 1.90726 -0.00000 0.00000 0.00001 0.00001 1.90727 A22 1.90522 0.00001 0.00000 0.00007 0.00007 1.90529 A23 1.90522 0.00001 0.00000 0.00007 0.00007 1.90529 A24 1.84934 -0.00001 0.00000 -0.00019 -0.00019 1.84915 A25 1.97757 0.00000 0.00000 0.00009 0.00009 1.97766 A26 1.90581 -0.00001 0.00000 -0.00018 -0.00018 1.90562 A27 1.90581 -0.00001 0.00000 -0.00018 -0.00018 1.90562 A28 1.90992 0.00002 0.00000 0.00027 0.00027 1.91018 A29 1.90992 0.00002 0.00000 0.00027 0.00027 1.91018 A30 1.85050 -0.00001 0.00000 -0.00028 -0.00028 1.85022 A31 1.94584 0.00000 0.00000 0.00001 0.00001 1.94586 A32 1.94040 0.00002 0.00000 0.00009 0.00009 1.94049 A33 1.94040 0.00002 0.00000 0.00009 0.00009 1.94049 A34 1.87891 -0.00001 0.00000 -0.00008 -0.00008 1.87883 A35 1.87891 -0.00001 0.00000 -0.00008 -0.00008 1.87883 A36 1.87624 -0.00001 0.00000 -0.00005 -0.00005 1.87619 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01034 -0.00000 0.00000 0.00002 0.00002 -1.01032 D3 1.01034 0.00000 0.00000 -0.00002 -0.00002 1.01032 D4 -1.04485 -0.00000 0.00000 -0.00003 -0.00003 -1.04488 D5 1.08640 -0.00000 0.00000 -0.00001 -0.00001 1.08639 D6 3.10708 0.00000 0.00000 -0.00005 -0.00005 3.10703 D7 1.04485 0.00000 0.00000 0.00003 0.00003 1.04488 D8 -3.10708 -0.00000 0.00000 0.00005 0.00005 -3.10703 D9 -1.08640 0.00000 0.00000 0.00001 0.00001 -1.08639 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.00703 0.00000 0.00000 0.00007 0.00007 -1.00696 D12 1.00703 -0.00000 0.00000 -0.00007 -0.00007 1.00696 D13 1.00805 -0.00002 0.00000 -0.00027 -0.00027 1.00778 D14 -3.14057 -0.00001 0.00000 -0.00020 -0.00020 -3.14077 D15 -1.12651 -0.00002 0.00000 -0.00034 -0.00034 -1.12686 D16 -1.00805 0.00002 0.00000 0.00027 0.00027 -1.00778 D17 1.12651 0.00002 0.00000 0.00034 0.00034 1.12686 D18 3.14057 0.00001 0.00000 0.00020 0.00020 3.14077 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.00816 0.00001 0.00000 0.00010 0.00010 -1.00805 D21 1.00816 -0.00001 0.00000 -0.00010 -0.00010 1.00805 D22 1.00816 -0.00001 0.00000 -0.00010 -0.00010 1.00805 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 -1.12528 -0.00001 0.00000 -0.00021 -0.00021 -1.12549 D25 -1.00816 0.00001 0.00000 0.00010 0.00010 -1.00805 D26 1.12528 0.00001 0.00000 0.00021 0.00021 1.12549 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -1.00805 0.00002 0.00000 0.00027 0.00027 -1.00778 D30 1.00805 -0.00002 0.00000 -0.00027 -0.00027 1.00778 D31 1.00703 -0.00000 0.00000 -0.00007 -0.00007 1.00696 D32 3.14057 0.00001 0.00000 0.00020 0.00020 3.14077 D33 -1.12651 -0.00002 0.00000 -0.00034 -0.00034 -1.12686 D34 -1.00703 0.00000 0.00000 0.00007 0.00007 -1.00696 D35 1.12651 0.00002 0.00000 0.00034 0.00034 1.12686 D36 -3.14057 -0.00001 0.00000 -0.00020 -0.00020 -3.14077 D37 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.04485 -0.00000 0.00000 -0.00003 -0.00003 -1.04488 D39 1.04485 0.00000 0.00000 0.00003 0.00003 1.04488 D40 1.01034 0.00000 0.00000 -0.00002 -0.00002 1.01032 D41 3.10708 0.00000 0.00000 -0.00005 -0.00005 3.10703 D42 -1.08640 0.00000 0.00000 0.00001 0.00001 -1.08639 D43 -1.01034 -0.00000 0.00000 0.00002 0.00002 -1.01032 D44 1.08640 -0.00000 0.00000 -0.00001 -0.00001 1.08639 D45 -3.10708 -0.00000 0.00000 0.00005 0.00005 -3.10703 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000593 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-8.954681D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5294 -DE/DX = 0.0001 ! ! R2 R(1,18) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5306 -DE/DX = 0.0001 ! ! R6 R(2,16) 1.0959 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0959 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5303 -DE/DX = 0.0 ! ! R9 R(3,14) 1.097 -DE/DX = 0.0 ! ! R10 R(3,15) 1.097 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5306 -DE/DX = 0.0001 ! ! R12 R(4,12) 1.097 -DE/DX = 0.0 ! ! R13 R(4,13) 1.097 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5294 -DE/DX = 0.0001 ! ! R15 R(5,10) 1.0959 -DE/DX = 0.0 ! ! R16 R(5,11) 1.0959 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0927 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0937 -DE/DX = 0.0 ! ! R19 R(6,9) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,18) 111.4887 -DE/DX = 0.0 ! ! A2 A(2,1,19) 111.1765 -DE/DX = 0.0 ! ! A3 A(2,1,20) 111.1765 -DE/DX = 0.0 ! ! A4 A(18,1,19) 107.6535 -DE/DX = 0.0 ! ! A5 A(18,1,20) 107.6535 -DE/DX = 0.0 ! ! A6 A(19,1,20) 107.5007 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3064 -DE/DX = 0.0 ! ! A8 A(1,2,16) 109.4301 -DE/DX = 0.0 ! ! A9 A(1,2,17) 109.4301 -DE/DX = 0.0 ! ! A10 A(3,2,16) 109.1948 -DE/DX = 0.0 ! ! A11 A(3,2,17) 109.1948 -DE/DX = 0.0 ! ! A12 A(16,2,17) 106.0261 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.7135 -DE/DX = 0.0 ! ! A14 A(2,3,14) 109.1609 -DE/DX = 0.0 ! ! A15 A(2,3,15) 109.1609 -DE/DX = 0.0 ! ! A16 A(4,3,14) 109.2781 -DE/DX = 0.0 ! ! A17 A(4,3,15) 109.2781 -DE/DX = 0.0 ! ! A18 A(14,3,15) 105.9592 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.7135 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.2781 -DE/DX = 0.0 ! ! A21 A(3,4,13) 109.2781 -DE/DX = 0.0 ! ! A22 A(5,4,12) 109.1609 -DE/DX = 0.0 ! ! A23 A(5,4,13) 109.1609 -DE/DX = 0.0 ! ! A24 A(12,4,13) 105.9592 -DE/DX = 0.0 ! ! A25 A(4,5,6) 113.3064 -DE/DX = 0.0 ! ! A26 A(4,5,10) 109.1948 -DE/DX = 0.0 ! ! A27 A(4,5,11) 109.1948 -DE/DX = 0.0 ! ! A28 A(6,5,10) 109.4301 -DE/DX = 0.0 ! ! A29 A(6,5,11) 109.4301 -DE/DX = 0.0 ! ! A30 A(10,5,11) 106.0261 -DE/DX = 0.0 ! ! A31 A(5,6,7) 111.4887 -DE/DX = 0.0 ! ! A32 A(5,6,8) 111.1765 -DE/DX = 0.0 ! ! A33 A(5,6,9) 111.1765 -DE/DX = 0.0 ! ! A34 A(7,6,8) 107.6535 -DE/DX = 0.0 ! ! A35 A(7,6,9) 107.6535 -DE/DX = 0.0 ! ! A36 A(8,6,9) 107.5007 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(18,1,2,16) -57.8881 -DE/DX = 0.0 ! ! D3 D(18,1,2,17) 57.8881 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) -59.8656 -DE/DX = 0.0 ! ! D5 D(19,1,2,16) 62.2463 -DE/DX = 0.0 ! ! D6 D(19,1,2,17) 178.0225 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 59.8656 -DE/DX = 0.0 ! ! D8 D(20,1,2,16) -178.0225 -DE/DX = 0.0 ! ! D9 D(20,1,2,17) -62.2463 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -57.6985 -DE/DX = 0.0 ! ! D12 D(1,2,3,15) 57.6985 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) 57.757 -DE/DX = 0.0 ! ! D14 D(16,2,3,14) -179.9414 -DE/DX = 0.0 ! ! D15 D(16,2,3,15) -64.5445 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -57.757 -DE/DX = 0.0 ! ! D17 D(17,2,3,14) 64.5445 -DE/DX = 0.0 ! ! D18 D(17,2,3,15) 179.9414 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,12) -57.7632 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) 57.7632 -DE/DX = 0.0 ! ! D22 D(14,3,4,5) 57.7632 -DE/DX = 0.0 ! ! D23 D(14,3,4,12) 180.0 -DE/DX = 0.0 ! ! D24 D(14,3,4,13) -64.4737 -DE/DX = 0.0 ! ! D25 D(15,3,4,5) -57.7632 -DE/DX = 0.0 ! ! D26 D(15,3,4,12) 64.4737 -DE/DX = 0.0 ! ! D27 D(15,3,4,13) 180.0 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) -57.757 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 57.757 -DE/DX = 0.0 ! ! D31 D(12,4,5,6) 57.6985 -DE/DX = 0.0 ! ! D32 D(12,4,5,10) 179.9414 -DE/DX = 0.0 ! ! D33 D(12,4,5,11) -64.5445 -DE/DX = 0.0 ! ! D34 D(13,4,5,6) -57.6985 -DE/DX = 0.0 ! ! D35 D(13,4,5,10) 64.5445 -DE/DX = 0.0 ! ! D36 D(13,4,5,11) -179.9414 -DE/DX = 0.0 ! ! D37 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D38 D(4,5,6,8) -59.8656 -DE/DX = 0.0 ! ! D39 D(4,5,6,9) 59.8656 -DE/DX = 0.0 ! ! D40 D(10,5,6,7) 57.8881 -DE/DX = 0.0 ! ! D41 D(10,5,6,8) 178.0225 -DE/DX = 0.0 ! ! D42 D(10,5,6,9) -62.2463 -DE/DX = 0.0 ! ! D43 D(11,5,6,7) -57.8881 -DE/DX = 0.0 ! ! D44 D(11,5,6,8) 62.2463 -DE/DX = 0.0 ! ! D45 D(11,5,6,9) -178.0225 -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 0.758268D+02 0.112364D+02 0.125022D+02 aniso 0.237761D+02 0.352325D+01 0.392015D+01 xx 0.748870D+02 0.110971D+02 0.123472D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.655436D+02 0.971256D+01 0.108067D+02 zx 0.849362D+01 0.125862D+01 0.140041D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.870499D+02 0.128995D+02 0.143526D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-311+G(2d,p)\C6H14\ESSELMAN\08-Apr-2 025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\C6H14 n-hexane c2h\\0,1\C,0.,0.,0.\C,0.,0.,1.52938\C,1.405 7160005,0.,2.1349629988\C,1.4165900019,0.,3.6652589989\C,2.8223060024, 0.,4.2708419977\C,2.8223060024,0.,5.8002219977\H,3.8390580026,0.,6.200 4989974\H,2.3103230025,0.8819949996,6.195304998\H,2.3103230025,-0.8819 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HE THAT FOLLOWS NATURE IS NEVER LOST. -- BACON Job cpu time: 0 days 0 hours 11 minutes 28.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 8 20:09:01 2025.