Entering Link 1 = C:\G09W\l1.exe PID= 4996. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 09-Nov-2011 ****************************************** %chk=H:\Module3\chair_IRC_minimisation_DFT.chk ------------------------------------------------------------------- # opt freq rb3lyp/6-31g(d) scrf=check guess=input geom=connectivity ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=1,74=-5,116=1/1,2,3; 4/5=15/1; 5/5=2,38=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=5,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.76068 1.07454 0.15032 H 0.91863 1.07914 1.2237 H 1.18862 1.99167 -0.24622 C 1.46004 -0.10992 -0.4685 C 2.18673 -0.98598 0.19135 H 2.66512 -1.81068 -0.30154 H 2.33201 -0.91709 1.25384 H 1.33374 -0.21491 -1.53273 C -0.76068 1.07454 -0.15032 H -0.91863 1.07914 -1.2237 H -1.18862 1.99167 0.24622 C -1.46004 -0.10992 0.4685 C -2.18673 -0.98598 -0.19135 H -2.66512 -1.81068 0.30154 H -2.332 -0.91709 -1.25384 H -1.33374 -0.21491 1.53273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0849 estimate D2E/DX2 ! ! R2 R(1,3) 1.087 estimate D2E/DX2 ! ! R3 R(1,4) 1.5083 estimate D2E/DX2 ! ! R4 R(1,9) 1.5508 estimate D2E/DX2 ! ! R5 R(4,5) 1.3157 estimate D2E/DX2 ! ! R6 R(4,8) 1.0768 estimate D2E/DX2 ! ! R7 R(5,6) 1.0733 estimate D2E/DX2 ! ! R8 R(5,7) 1.0746 estimate D2E/DX2 ! ! R9 R(9,10) 1.0849 estimate D2E/DX2 ! ! R10 R(9,11) 1.087 estimate D2E/DX2 ! ! R11 R(9,12) 1.5083 estimate D2E/DX2 ! ! R12 R(12,13) 1.3157 estimate D2E/DX2 ! ! R13 R(12,16) 1.0768 estimate D2E/DX2 ! ! R14 R(13,14) 1.0733 estimate D2E/DX2 ! ! R15 R(13,15) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.4594 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.982 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.5496 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.2912 estimate D2E/DX2 ! ! A5 A(3,1,9) 108.3913 estimate D2E/DX2 ! ! A6 A(4,1,9) 112.0451 estimate D2E/DX2 ! ! A7 A(1,4,5) 124.9761 estimate D2E/DX2 ! ! A8 A(1,4,8) 115.3187 estimate D2E/DX2 ! ! A9 A(5,4,8) 119.7052 estimate D2E/DX2 ! ! A10 A(4,5,6) 121.8378 estimate D2E/DX2 ! ! A11 A(4,5,7) 121.8625 estimate D2E/DX2 ! ! A12 A(6,5,7) 116.2996 estimate D2E/DX2 ! ! A13 A(1,9,10) 109.5496 estimate D2E/DX2 ! ! A14 A(1,9,11) 108.3914 estimate D2E/DX2 ! ! A15 A(1,9,12) 112.0451 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.4593 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.982 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.2911 estimate D2E/DX2 ! ! A19 A(9,12,13) 124.9761 estimate D2E/DX2 ! ! A20 A(9,12,16) 115.3187 estimate D2E/DX2 ! ! A21 A(13,12,16) 119.7051 estimate D2E/DX2 ! ! A22 A(12,13,14) 121.8379 estimate D2E/DX2 ! ! A23 A(12,13,15) 121.8624 estimate D2E/DX2 ! ! A24 A(14,13,15) 116.2995 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -1.8316 estimate D2E/DX2 ! ! D2 D(2,1,4,8) 178.2099 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 115.9118 estimate D2E/DX2 ! ! D4 D(3,1,4,8) -64.0467 estimate D2E/DX2 ! ! D5 D(9,1,4,5) -123.9306 estimate D2E/DX2 ! ! D6 D(9,1,4,8) 56.1109 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 179.4848 estimate D2E/DX2 ! ! D8 D(2,1,9,11) 62.5109 estimate D2E/DX2 ! ! D9 D(2,1,9,12) -58.1696 estimate D2E/DX2 ! ! D10 D(3,1,9,10) 62.5109 estimate D2E/DX2 ! ! D11 D(3,1,9,11) -54.463 estimate D2E/DX2 ! ! D12 D(3,1,9,12) -175.1435 estimate D2E/DX2 ! ! D13 D(4,1,9,10) -58.1697 estimate D2E/DX2 ! ! D14 D(4,1,9,11) -175.1435 estimate D2E/DX2 ! ! D15 D(4,1,9,12) 64.176 estimate D2E/DX2 ! ! D16 D(1,4,5,6) -179.8428 estimate D2E/DX2 ! ! D17 D(1,4,5,7) 0.3277 estimate D2E/DX2 ! ! D18 D(8,4,5,6) 0.1141 estimate D2E/DX2 ! ! D19 D(8,4,5,7) -179.7154 estimate D2E/DX2 ! ! D20 D(1,9,12,13) -123.9305 estimate D2E/DX2 ! ! D21 D(1,9,12,16) 56.1109 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -1.8313 estimate D2E/DX2 ! ! D23 D(10,9,12,16) 178.21 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 115.9119 estimate D2E/DX2 ! ! D25 D(11,9,12,16) -64.0467 estimate D2E/DX2 ! ! D26 D(9,12,13,14) -179.8428 estimate D2E/DX2 ! ! D27 D(9,12,13,15) 0.3277 estimate D2E/DX2 ! ! D28 D(16,12,13,14) 0.1141 estimate D2E/DX2 ! ! D29 D(16,12,13,15) -179.7154 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760677 1.074543 0.150321 2 1 0 0.918629 1.079140 1.223696 3 1 0 1.188615 1.991672 -0.246217 4 6 0 1.460039 -0.109922 -0.468503 5 6 0 2.186728 -0.985976 0.191351 6 1 0 2.665122 -1.810681 -0.301541 7 1 0 2.332007 -0.917090 1.253844 8 1 0 1.333737 -0.214907 -1.532730 9 6 0 -0.760677 1.074543 -0.150322 10 1 0 -0.918630 1.079140 -1.223697 11 1 0 -1.188616 1.991672 0.246216 12 6 0 -1.460040 -0.109921 0.468503 13 6 0 -2.186727 -0.985977 -0.191350 14 1 0 -2.665121 -1.810682 0.301541 15 1 0 -2.332004 -0.917093 -1.253844 16 1 0 -1.333739 -0.214905 1.532731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084944 0.000000 3 H 1.086968 1.751071 0.000000 4 C 1.508313 2.137880 2.130676 0.000000 5 C 2.506201 2.634106 3.170817 1.315658 0.000000 6 H 3.486489 3.705084 4.079341 2.091096 1.073285 7 H 2.766486 2.446115 3.466760 2.092445 1.074590 8 H 2.196301 3.073232 2.558352 1.076825 2.072341 9 C 1.550775 2.169796 2.156400 2.536883 3.612433 10 H 2.169797 3.060270 2.495729 2.764462 3.988773 11 H 2.156401 2.495729 2.427698 3.455849 4.501371 12 C 2.536884 2.764462 3.455849 3.066731 3.760745 13 C 3.612433 3.988772 4.501371 3.760743 4.390167 14 H 4.481460 4.695179 5.441435 4.527968 4.922674 15 H 3.937381 4.548600 4.676642 3.955740 4.744710 16 H 2.821402 2.615954 3.794194 3.438191 3.845457 6 7 8 9 10 6 H 0.000000 7 H 1.824471 0.000000 8 H 2.415555 3.042137 0.000000 9 C 4.481460 3.937382 2.821401 0.000000 10 H 4.695180 4.548602 2.615954 1.084944 0.000000 11 H 5.441436 4.676644 3.794194 1.086968 1.751071 12 C 4.527970 3.955743 3.438189 1.508313 2.137880 13 C 4.922674 4.744712 3.845454 2.506201 2.634107 14 H 5.364252 5.164947 4.679948 3.486490 3.705085 15 H 5.164944 5.295422 3.742793 2.766486 2.446116 16 H 4.679951 3.742798 4.063555 2.196302 3.073233 11 12 13 14 15 11 H 0.000000 12 C 2.130675 0.000000 13 C 3.170817 1.315657 0.000000 14 H 4.079341 2.091096 1.073285 0.000000 15 H 3.466761 2.092445 1.074590 1.824470 0.000000 16 H 2.558352 1.076826 2.072341 2.415556 3.042138 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760677 1.074543 0.150321 2 1 0 0.918629 1.079140 1.223696 3 1 0 1.188615 1.991672 -0.246217 4 6 0 1.460039 -0.109922 -0.468503 5 6 0 2.186728 -0.985976 0.191351 6 1 0 2.665122 -1.810681 -0.301541 7 1 0 2.332007 -0.917090 1.253844 8 1 0 1.333737 -0.214907 -1.532730 9 6 0 -0.760677 1.074543 -0.150322 10 1 0 -0.918630 1.079140 -1.223697 11 1 0 -1.188616 1.991672 0.246216 12 6 0 -1.460040 -0.109921 0.468503 13 6 0 -2.186727 -0.985977 -0.191350 14 1 0 -2.665121 -1.810682 0.301541 15 1 0 -2.332004 -0.917093 -1.253844 16 1 0 -1.333739 -0.214905 1.532731 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7447577 2.1864574 1.7838235 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7361614172 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from file: "H:\Module3\chair_IRC_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=19751374. SCF Done: E(RB3LYP) = -234.608513513 A.U. after 10 cycles Convg = 0.6258D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18386 -10.18367 -10.17975 -10.17974 -10.16735 Alpha occ. eigenvalues -- -10.16735 -0.81021 -0.76656 -0.71254 -0.63020 Alpha occ. eigenvalues -- -0.55488 -0.55253 -0.46845 -0.45750 -0.43190 Alpha occ. eigenvalues -- -0.43000 -0.39516 -0.36990 -0.35444 -0.33593 Alpha occ. eigenvalues -- -0.32766 -0.25227 -0.25084 Alpha virt. eigenvalues -- 0.02964 0.03180 0.11462 0.11643 0.13432 Alpha virt. eigenvalues -- 0.14773 0.15775 0.17840 0.18516 0.19581 Alpha virt. eigenvalues -- 0.19852 0.20363 0.23874 0.29404 0.31165 Alpha virt. eigenvalues -- 0.36929 0.39080 0.48914 0.49286 0.51607 Alpha virt. eigenvalues -- 0.53757 0.53780 0.58478 0.62044 0.63270 Alpha virt. eigenvalues -- 0.65862 0.66188 0.68778 0.68809 0.71673 Alpha virt. eigenvalues -- 0.75679 0.77664 0.81314 0.86272 0.86397 Alpha virt. eigenvalues -- 0.86836 0.88986 0.90593 0.92551 0.93765 Alpha virt. eigenvalues -- 0.95163 0.96171 0.99101 0.99547 1.11883 Alpha virt. eigenvalues -- 1.12332 1.17489 1.24863 1.33251 1.36260 Alpha virt. eigenvalues -- 1.38606 1.48141 1.49711 1.61342 1.63267 Alpha virt. eigenvalues -- 1.67988 1.71173 1.76379 1.86877 1.89635 Alpha virt. eigenvalues -- 1.90125 1.96647 1.99658 2.00470 2.03515 Alpha virt. eigenvalues -- 2.13810 2.17522 2.21714 2.24346 2.26907 Alpha virt. eigenvalues -- 2.34651 2.37858 2.46501 2.48197 2.52280 Alpha virt. eigenvalues -- 2.60267 2.61665 2.78684 2.81645 2.89449 Alpha virt. eigenvalues -- 2.91907 4.09940 4.16416 4.19591 4.36675 Alpha virt. eigenvalues -- 4.38876 4.51836 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.063865 0.369603 0.363076 0.400154 -0.033107 0.005537 2 H 0.369603 0.595022 -0.034809 -0.039293 -0.006834 0.000044 3 H 0.363076 -0.034809 0.599564 -0.035185 0.000451 -0.000230 4 C 0.400154 -0.039293 -0.035185 4.737530 0.697560 -0.023836 5 C -0.033107 -0.006834 0.000451 0.697560 4.993667 0.365812 6 H 0.005537 0.000044 -0.000230 -0.023836 0.365812 0.571819 7 H -0.014284 0.007303 0.000217 -0.034891 0.370073 -0.046163 8 H -0.060781 0.005627 -0.001325 0.369080 -0.048273 -0.009170 9 C 0.339692 -0.037152 -0.036523 -0.048081 -0.000996 -0.000152 10 H -0.037152 0.005348 -0.002654 -0.005946 0.000194 0.000004 11 H -0.036523 -0.002654 -0.003047 0.005061 -0.000107 0.000004 12 C -0.048081 -0.005946 0.005061 0.002089 0.001583 -0.000030 13 C -0.000996 0.000194 -0.000107 0.001583 -0.000214 0.000015 14 H -0.000152 0.000004 0.000004 -0.000030 0.000015 0.000000 15 H 0.000264 0.000017 -0.000009 -0.000018 0.000009 0.000000 16 H -0.001661 0.004147 -0.000050 -0.000605 0.000304 0.000001 7 8 9 10 11 12 1 C -0.014284 -0.060781 0.339692 -0.037152 -0.036523 -0.048081 2 H 0.007303 0.005627 -0.037152 0.005348 -0.002654 -0.005946 3 H 0.000217 -0.001325 -0.036523 -0.002654 -0.003047 0.005061 4 C -0.034891 0.369080 -0.048081 -0.005946 0.005061 0.002089 5 C 0.370073 -0.048273 -0.000996 0.000194 -0.000107 0.001583 6 H -0.046163 -0.009170 -0.000152 0.000004 0.000004 -0.000030 7 H 0.578665 0.006736 0.000264 0.000017 -0.000009 -0.000018 8 H 0.006736 0.614497 -0.001661 0.004147 -0.000050 -0.000605 9 C 0.000264 -0.001661 5.063865 0.369603 0.363076 0.400153 10 H 0.000017 0.004147 0.369603 0.595022 -0.034809 -0.039293 11 H -0.000009 -0.000050 0.363076 -0.034809 0.599565 -0.035186 12 C -0.000018 -0.000605 0.400153 -0.039293 -0.035186 4.737530 13 C 0.000009 0.000304 -0.033107 -0.006834 0.000451 0.697560 14 H 0.000000 0.000001 0.005537 0.000044 -0.000230 -0.023836 15 H 0.000000 0.000022 -0.014284 0.007303 0.000217 -0.034891 16 H 0.000022 0.000046 -0.060781 0.005627 -0.001325 0.369080 13 14 15 16 1 C -0.000996 -0.000152 0.000264 -0.001661 2 H 0.000194 0.000004 0.000017 0.004147 3 H -0.000107 0.000004 -0.000009 -0.000050 4 C 0.001583 -0.000030 -0.000018 -0.000605 5 C -0.000214 0.000015 0.000009 0.000304 6 H 0.000015 0.000000 0.000000 0.000001 7 H 0.000009 0.000000 0.000000 0.000022 8 H 0.000304 0.000001 0.000022 0.000046 9 C -0.033107 0.005537 -0.014284 -0.060781 10 H -0.006834 0.000044 0.007303 0.005627 11 H 0.000451 -0.000230 0.000217 -0.001325 12 C 0.697560 -0.023836 -0.034891 0.369080 13 C 4.993667 0.365812 0.370073 -0.048273 14 H 0.365812 0.571819 -0.046163 -0.009170 15 H 0.370073 -0.046163 0.578665 0.006736 16 H -0.048273 -0.009170 0.006736 0.614497 Mulliken atomic charges: 1 1 C -0.309454 2 H 0.139379 3 H 0.145567 4 C -0.025169 5 C -0.340136 6 H 0.136347 7 H 0.132061 8 H 0.121407 9 C -0.309455 10 H 0.139379 11 H 0.145567 12 C -0.025169 13 C -0.340136 14 H 0.136347 15 H 0.132061 16 H 0.121407 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024509 4 C 0.096238 5 C -0.071728 9 C -0.024509 12 C 0.096238 13 C -0.071728 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 733.6641 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4318 Z= 0.0000 Tot= 0.4318 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3906 YY= -37.4090 ZZ= -35.7584 XY= 0.0000 XZ= 0.3387 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5379 YY= 0.4437 ZZ= 2.0942 XY= 0.0000 XZ= 0.3387 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.3298 ZZZ= 0.0000 XYY= 0.0000 XXY= -6.1017 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.5706 YYZ= 0.0000 XYZ= 0.3701 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -690.1464 YYYY= -249.8946 ZZZZ= -98.1826 XXXY= 0.0000 XXXZ= 5.2005 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.8855 ZZZY= 0.0000 XXYY= -137.5620 XXZZ= -120.0634 YYZZ= -59.5712 XXYZ= 0.0000 YYXZ= -3.7867 ZZXY= 0.0000 N-N= 2.187361614172D+02 E-N=-9.797403887637D+02 KE= 2.325022942579D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005984600 -0.008546450 -0.008431600 2 1 0.001965320 0.000512767 0.008030938 3 1 0.003085818 0.007532782 -0.002274517 4 6 -0.009453975 0.017429773 0.001682397 5 6 0.006635865 -0.008532028 0.004667945 6 1 0.004577802 -0.007799121 -0.004449143 7 1 0.001354069 0.000739602 0.009858911 8 1 -0.001052564 -0.001337326 -0.010253006 9 6 0.005984124 -0.008546209 0.008431712 10 1 -0.001965237 0.000512709 -0.008030854 11 1 -0.003085593 0.007532653 0.002274406 12 6 0.009454348 0.017429679 -0.001681653 13 6 -0.006635956 -0.008531961 -0.004668940 14 1 -0.004577916 -0.007799302 0.004449444 15 1 -0.001354008 0.000739589 -0.009858534 16 1 0.001052503 -0.001337157 0.010252494 ------------------------------------------------------------------- Cartesian Forces: Max 0.017429773 RMS 0.006963605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022377502 RMS 0.005361655 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00656 0.00656 0.01725 0.01725 Eigenvalues --- 0.03204 0.03204 0.03204 0.03204 0.04123 Eigenvalues --- 0.04123 0.05420 0.05420 0.09225 0.09225 Eigenvalues --- 0.12759 0.12759 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21963 0.21963 Eigenvalues --- 0.22000 0.22000 0.27585 0.31521 0.31521 Eigenvalues --- 0.35165 0.35165 0.35403 0.35404 0.36381 Eigenvalues --- 0.36381 0.36656 0.36656 0.36818 0.36818 Eigenvalues --- 0.63026 0.63026 RFO step: Lambda=-4.37076542D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03963443 RMS(Int)= 0.00019213 Iteration 2 RMS(Cart)= 0.00026585 RMS(Int)= 0.00002479 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05025 0.00823 0.00000 0.02297 0.02297 2.07322 R2 2.05407 0.00840 0.00000 0.02360 0.02360 2.07767 R3 2.85030 -0.00006 0.00000 -0.00017 -0.00017 2.85013 R4 2.93054 0.00088 0.00000 0.00314 0.00314 2.93368 R5 2.48623 0.02238 0.00000 0.03526 0.03526 2.52149 R6 2.03491 0.01039 0.00000 0.02821 0.02821 2.06312 R7 2.02822 0.01008 0.00000 0.02705 0.02705 2.05526 R8 2.03068 0.00998 0.00000 0.02690 0.02690 2.05758 R9 2.05025 0.00823 0.00000 0.02297 0.02297 2.07322 R10 2.05407 0.00840 0.00000 0.02359 0.02359 2.07767 R11 2.85030 -0.00006 0.00000 -0.00017 -0.00017 2.85013 R12 2.48623 0.02238 0.00000 0.03526 0.03526 2.52149 R13 2.03491 0.01039 0.00000 0.02821 0.02821 2.06312 R14 2.02821 0.01008 0.00000 0.02705 0.02705 2.05526 R15 2.03068 0.00998 0.00000 0.02690 0.02690 2.05758 A1 1.87552 0.00004 0.00000 -0.01068 -0.01071 1.86480 A2 1.91955 -0.00148 0.00000 -0.00457 -0.00466 1.91488 A3 1.91200 -0.00052 0.00000 0.00126 0.00121 1.91321 A4 1.90749 -0.00074 0.00000 -0.00094 -0.00094 1.90656 A5 1.89179 -0.00145 0.00000 -0.00741 -0.00744 1.88435 A6 1.95556 0.00399 0.00000 0.02098 0.02093 1.97649 A7 2.18124 0.00162 0.00000 0.00720 0.00720 2.18845 A8 2.01269 -0.00044 0.00000 -0.00136 -0.00136 2.01133 A9 2.08925 -0.00118 0.00000 -0.00584 -0.00584 2.08341 A10 2.12647 0.00033 0.00000 0.00201 0.00201 2.12848 A11 2.12690 -0.00025 0.00000 -0.00149 -0.00149 2.12541 A12 2.02981 -0.00009 0.00000 -0.00052 -0.00052 2.02929 A13 1.91200 -0.00052 0.00000 0.00126 0.00121 1.91321 A14 1.89179 -0.00145 0.00000 -0.00741 -0.00744 1.88435 A15 1.95556 0.00399 0.00000 0.02098 0.02093 1.97649 A16 1.87552 0.00004 0.00000 -0.01068 -0.01071 1.86480 A17 1.91955 -0.00148 0.00000 -0.00457 -0.00466 1.91488 A18 1.90749 -0.00074 0.00000 -0.00094 -0.00093 1.90656 A19 2.18125 0.00162 0.00000 0.00720 0.00720 2.18845 A20 2.01269 -0.00044 0.00000 -0.00136 -0.00137 2.01133 A21 2.08925 -0.00118 0.00000 -0.00584 -0.00584 2.08341 A22 2.12647 0.00033 0.00000 0.00201 0.00201 2.12849 A23 2.12690 -0.00025 0.00000 -0.00149 -0.00149 2.12541 A24 2.02981 -0.00008 0.00000 -0.00052 -0.00052 2.02929 D1 -0.03197 0.00076 0.00000 0.00859 0.00858 -0.02339 D2 3.11035 0.00073 0.00000 0.00719 0.00718 3.11753 D3 2.02304 -0.00050 0.00000 -0.00764 -0.00764 2.01540 D4 -1.11783 -0.00053 0.00000 -0.00903 -0.00904 -1.12687 D5 -2.16300 -0.00026 0.00000 -0.00413 -0.00411 -2.16711 D6 0.97932 -0.00029 0.00000 -0.00553 -0.00551 0.97381 D7 3.13260 -0.00094 0.00000 -0.00617 -0.00621 3.12639 D8 1.09102 0.00012 0.00000 0.01012 0.01009 1.10111 D9 -1.01525 -0.00048 0.00000 0.00309 0.00311 -1.01215 D10 1.09102 0.00012 0.00000 0.01012 0.01009 1.10111 D11 -0.95056 0.00118 0.00000 0.02641 0.02638 -0.92417 D12 -3.05683 0.00058 0.00000 0.01938 0.01940 -3.03743 D13 -1.01525 -0.00048 0.00000 0.00309 0.00311 -1.01215 D14 -3.05683 0.00058 0.00000 0.01938 0.01940 -3.03743 D15 1.12008 -0.00003 0.00000 0.01236 0.01242 1.13250 D16 -3.13885 -0.00001 0.00000 -0.00044 -0.00044 -3.13929 D17 0.00572 -0.00007 0.00000 -0.00219 -0.00219 0.00353 D18 0.00199 0.00003 0.00000 0.00101 0.00101 0.00300 D19 -3.13663 -0.00004 0.00000 -0.00074 -0.00074 -3.13737 D20 -2.16299 -0.00026 0.00000 -0.00413 -0.00411 -2.16711 D21 0.97932 -0.00029 0.00000 -0.00553 -0.00551 0.97381 D22 -0.03196 0.00076 0.00000 0.00859 0.00858 -0.02339 D23 3.11035 0.00073 0.00000 0.00719 0.00718 3.11753 D24 2.02304 -0.00050 0.00000 -0.00764 -0.00765 2.01540 D25 -1.11783 -0.00053 0.00000 -0.00903 -0.00904 -1.12687 D26 -3.13885 -0.00001 0.00000 -0.00044 -0.00044 -3.13929 D27 0.00572 -0.00007 0.00000 -0.00219 -0.00219 0.00353 D28 0.00199 0.00003 0.00000 0.00101 0.00101 0.00300 D29 -3.13662 -0.00004 0.00000 -0.00074 -0.00074 -3.13737 Item Value Threshold Converged? Maximum Force 0.022378 0.000450 NO RMS Force 0.005362 0.000300 NO Maximum Displacement 0.146851 0.001800 NO RMS Displacement 0.039668 0.001200 NO Predicted change in Energy=-2.214263D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762072 1.063697 0.147513 2 1 0 0.927341 1.071552 1.232065 3 1 0 1.183615 1.999862 -0.245802 4 6 0 1.487734 -0.105804 -0.469264 5 6 0 2.241678 -0.984381 0.194116 6 1 0 2.742832 -1.808242 -0.308844 7 1 0 2.388296 -0.916360 1.270877 8 1 0 1.364264 -0.213544 -1.548651 9 6 0 -0.762072 1.063697 -0.147513 10 1 0 -0.927342 1.071551 -1.232066 11 1 0 -1.183616 1.999862 0.245801 12 6 0 -1.487735 -0.105804 0.469264 13 6 0 -2.241677 -0.984382 -0.194115 14 1 0 -2.742831 -1.808243 0.308845 15 1 0 -2.388294 -0.916363 -1.270877 16 1 0 -1.364266 -0.213543 1.548651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097101 0.000000 3 H 1.099454 1.763952 0.000000 4 C 1.508222 2.143532 2.139217 0.000000 5 C 2.527060 2.651731 3.196674 1.334316 0.000000 6 H 3.518481 3.736793 4.115432 2.121155 1.087599 7 H 2.797709 2.467324 3.500845 2.120401 1.088824 8 H 2.207023 3.094310 2.574726 1.091755 2.097923 9 C 1.552436 2.181151 2.161427 2.555951 3.651555 10 H 2.181151 3.084119 2.508110 2.792960 4.037764 11 H 2.161427 2.508110 2.417738 3.475811 4.543238 12 C 2.555952 2.792960 3.475810 3.119976 3.841370 13 C 3.651554 4.037764 4.543238 3.841369 4.500133 14 H 4.534139 4.755599 5.497843 4.626169 5.053439 15 H 3.982119 4.605427 4.723736 4.040196 4.856694 16 H 2.848832 2.646348 3.822423 3.495353 3.928331 6 7 8 9 10 6 H 0.000000 7 H 1.848423 0.000000 8 H 2.445532 3.080962 0.000000 9 C 4.534139 3.982120 2.848831 0.000000 10 H 4.755599 4.605428 2.646347 1.097101 0.000000 11 H 5.497843 4.723736 3.822423 1.099454 1.763952 12 C 4.626169 4.040198 3.495352 1.508222 2.143532 13 C 5.053438 4.856695 3.928329 2.527060 2.651732 14 H 5.520329 5.296171 4.781379 3.518481 3.736793 15 H 5.296169 5.410760 3.827898 2.797709 2.467324 16 H 4.781381 3.827902 4.127729 2.207023 3.094310 11 12 13 14 15 11 H 0.000000 12 C 2.139217 0.000000 13 C 3.196675 1.334316 0.000000 14 H 4.115433 2.121155 1.087599 0.000000 15 H 3.500846 2.120401 1.088824 1.848423 0.000000 16 H 2.574725 1.091755 2.097923 2.445533 3.080962 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762133 1.064813 0.147198 2 1 0 0.927850 1.072668 1.231683 3 1 0 1.183514 2.000977 -0.246291 4 6 0 1.487541 -0.104689 -0.469878 5 6 0 2.241758 -0.983265 0.193191 6 1 0 2.742704 -1.807127 -0.309976 7 1 0 2.388820 -0.915244 1.269891 8 1 0 1.363624 -0.212429 -1.549213 9 6 0 -0.762133 1.064813 -0.147199 10 1 0 -0.927850 1.072667 -1.231683 11 1 0 -1.183514 2.000978 0.246290 12 6 0 -1.487541 -0.104688 0.469878 13 6 0 -2.241757 -0.983266 -0.193190 14 1 0 -2.742704 -1.807127 0.309977 15 1 0 -2.388818 -0.915246 -1.269891 16 1 0 -1.363626 -0.212427 1.549214 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7698753 2.0986938 1.7303034 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5311894418 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19751374. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610631138 A.U. after 11 cycles Convg = 0.5078D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001248626 -0.002381565 -0.001714844 2 1 0.000229658 0.000311250 0.000447323 3 1 0.000008347 0.000541645 0.000155634 4 6 -0.000163304 0.001045147 0.001831255 5 6 -0.000504943 0.000337844 -0.000913524 6 1 -0.000245090 0.000554100 -0.000050472 7 1 -0.000270080 0.000228909 -0.000255046 8 1 0.000397980 -0.000637328 -0.000019319 9 6 0.001248560 -0.002381538 0.001714812 10 1 -0.000229627 0.000311244 -0.000447327 11 1 -0.000008319 0.000541617 -0.000155636 12 6 0.000163308 0.001045123 -0.001831135 13 6 0.000504886 0.000337868 0.000913379 14 1 0.000245124 0.000554101 0.000050526 15 1 0.000270100 0.000228917 0.000255080 16 1 -0.000397974 -0.000637332 0.000019294 ------------------------------------------------------------------- Cartesian Forces: Max 0.002381565 RMS 0.000857310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001920828 RMS 0.000588587 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.12D-03 DEPred=-2.21D-03 R= 9.56D-01 SS= 1.41D+00 RLast= 1.15D-01 DXNew= 5.0454D-01 3.4368D-01 Trust test= 9.56D-01 RLast= 1.15D-01 DXMaxT set to 3.44D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00656 0.00656 0.01721 0.01721 Eigenvalues --- 0.03204 0.03204 0.03204 0.03205 0.03977 Eigenvalues --- 0.03980 0.05331 0.05388 0.09424 0.09428 Eigenvalues --- 0.12877 0.12899 0.15904 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21650 0.21965 Eigenvalues --- 0.22000 0.22014 0.27528 0.31049 0.31521 Eigenvalues --- 0.34886 0.35165 0.35306 0.35403 0.36376 Eigenvalues --- 0.36381 0.36656 0.36705 0.36818 0.37738 Eigenvalues --- 0.63026 0.67057 RFO step: Lambda=-8.29429410D-05 EMin= 2.30261575D-03 Quartic linear search produced a step of -0.01661. Iteration 1 RMS(Cart)= 0.00887142 RMS(Int)= 0.00002993 Iteration 2 RMS(Cart)= 0.00003974 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07322 0.00048 -0.00038 0.00210 0.00172 2.07494 R2 2.07767 0.00041 -0.00039 0.00194 0.00154 2.07921 R3 2.85013 -0.00181 0.00000 -0.00564 -0.00563 2.84449 R4 2.93368 -0.00186 -0.00005 -0.00653 -0.00658 2.92710 R5 2.52149 -0.00192 -0.00059 -0.00180 -0.00239 2.51910 R6 2.06312 0.00004 -0.00047 0.00105 0.00058 2.06370 R7 2.05526 -0.00051 -0.00045 -0.00045 -0.00090 2.05437 R8 2.05758 -0.00027 -0.00045 0.00017 -0.00028 2.05730 R9 2.07322 0.00048 -0.00038 0.00210 0.00172 2.07494 R10 2.07767 0.00041 -0.00039 0.00194 0.00154 2.07921 R11 2.85013 -0.00181 0.00000 -0.00564 -0.00563 2.84449 R12 2.52149 -0.00192 -0.00059 -0.00180 -0.00239 2.51910 R13 2.06312 0.00004 -0.00047 0.00105 0.00058 2.06370 R14 2.05526 -0.00051 -0.00045 -0.00045 -0.00090 2.05437 R15 2.05758 -0.00027 -0.00045 0.00017 -0.00028 2.05730 A1 1.86480 -0.00010 0.00018 -0.00423 -0.00405 1.86075 A2 1.91488 -0.00017 0.00008 0.00052 0.00060 1.91548 A3 1.91321 -0.00007 -0.00002 0.00051 0.00048 1.91369 A4 1.90656 0.00000 0.00002 0.00089 0.00091 1.90746 A5 1.88435 -0.00035 0.00012 -0.00283 -0.00271 1.88164 A6 1.97649 0.00065 -0.00035 0.00457 0.00422 1.98071 A7 2.18845 -0.00004 -0.00012 0.00006 -0.00006 2.18839 A8 2.01133 0.00079 0.00002 0.00479 0.00481 2.01614 A9 2.08341 -0.00075 0.00010 -0.00485 -0.00476 2.07866 A10 2.12848 -0.00019 -0.00003 -0.00109 -0.00112 2.12736 A11 2.12541 -0.00025 0.00002 -0.00159 -0.00157 2.12384 A12 2.02929 0.00044 0.00001 0.00268 0.00269 2.03199 A13 1.91321 -0.00007 -0.00002 0.00051 0.00048 1.91369 A14 1.88435 -0.00035 0.00012 -0.00283 -0.00271 1.88164 A15 1.97649 0.00065 -0.00035 0.00457 0.00422 1.98071 A16 1.86480 -0.00010 0.00018 -0.00423 -0.00405 1.86075 A17 1.91488 -0.00017 0.00008 0.00052 0.00060 1.91548 A18 1.90656 0.00000 0.00002 0.00089 0.00091 1.90746 A19 2.18845 -0.00004 -0.00012 0.00006 -0.00006 2.18839 A20 2.01133 0.00079 0.00002 0.00479 0.00481 2.01614 A21 2.08341 -0.00075 0.00010 -0.00485 -0.00476 2.07866 A22 2.12849 -0.00019 -0.00003 -0.00109 -0.00112 2.12736 A23 2.12541 -0.00025 0.00002 -0.00159 -0.00157 2.12384 A24 2.02929 0.00044 0.00001 0.00268 0.00269 2.03199 D1 -0.02339 0.00014 -0.00014 0.00209 0.00195 -0.02144 D2 3.11753 0.00017 -0.00012 0.00372 0.00360 3.12114 D3 2.01540 -0.00008 0.00013 -0.00220 -0.00207 2.01333 D4 -1.12687 -0.00005 0.00015 -0.00057 -0.00042 -1.12729 D5 -2.16711 -0.00010 0.00007 -0.00216 -0.00210 -2.16921 D6 0.97381 -0.00007 0.00009 -0.00054 -0.00045 0.97336 D7 3.12639 -0.00034 0.00010 0.00121 0.00131 3.12770 D8 1.10111 0.00002 -0.00017 0.00753 0.00736 1.10847 D9 -1.01215 -0.00015 -0.00005 0.00547 0.00542 -1.00673 D10 1.10111 0.00002 -0.00017 0.00753 0.00736 1.10847 D11 -0.92417 0.00037 -0.00044 0.01386 0.01341 -0.91076 D12 -3.03743 0.00020 -0.00032 0.01179 0.01147 -3.02596 D13 -1.01215 -0.00015 -0.00005 0.00547 0.00542 -1.00673 D14 -3.03743 0.00020 -0.00032 0.01179 0.01147 -3.02596 D15 1.13250 0.00003 -0.00021 0.00973 0.00952 1.14202 D16 -3.13929 0.00013 0.00001 0.00434 0.00435 -3.13494 D17 0.00353 0.00006 0.00004 0.00207 0.00210 0.00563 D18 0.00300 0.00010 -0.00002 0.00265 0.00264 0.00564 D19 -3.13737 0.00003 0.00001 0.00038 0.00039 -3.13697 D20 -2.16711 -0.00010 0.00007 -0.00217 -0.00210 -2.16921 D21 0.97381 -0.00007 0.00009 -0.00054 -0.00045 0.97336 D22 -0.02339 0.00014 -0.00014 0.00209 0.00195 -0.02144 D23 3.11753 0.00017 -0.00012 0.00372 0.00360 3.12114 D24 2.01540 -0.00008 0.00013 -0.00220 -0.00207 2.01333 D25 -1.12687 -0.00005 0.00015 -0.00057 -0.00042 -1.12729 D26 -3.13929 0.00013 0.00001 0.00434 0.00435 -3.13494 D27 0.00353 0.00006 0.00004 0.00207 0.00210 0.00563 D28 0.00300 0.00010 -0.00002 0.00265 0.00264 0.00564 D29 -3.13737 0.00003 0.00001 0.00038 0.00039 -3.13697 Item Value Threshold Converged? Maximum Force 0.001921 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.027070 0.001800 NO RMS Displacement 0.008858 0.001200 NO Predicted change in Energy=-4.249966D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760217 1.056608 0.147929 2 1 0 0.925075 1.063791 1.233470 3 1 0 1.178554 1.997398 -0.240022 4 6 0 1.491571 -0.104917 -0.469915 5 6 0 2.248315 -0.980632 0.191517 6 1 0 2.757156 -1.797291 -0.314434 7 1 0 2.390213 -0.914768 1.268896 8 1 0 1.374789 -0.213408 -1.550282 9 6 0 -0.760217 1.056608 -0.147929 10 1 0 -0.925076 1.063790 -1.233471 11 1 0 -1.178555 1.997397 0.240021 12 6 0 -1.491571 -0.104917 0.469915 13 6 0 -2.248314 -0.980633 -0.191517 14 1 0 -2.757155 -1.797292 0.314435 15 1 0 -2.390212 -0.914771 -1.268896 16 1 0 -1.374790 -0.213406 1.550282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098012 0.000000 3 H 1.100271 1.762683 0.000000 4 C 1.505241 2.142035 2.137886 0.000000 5 C 2.523228 2.648829 3.193630 1.333053 0.000000 6 H 3.513728 3.733405 4.110618 2.118964 1.087123 7 H 2.792808 2.462231 3.496521 2.118225 1.088677 8 H 2.207840 3.095602 2.577392 1.092063 2.094169 9 C 1.548952 2.179111 2.156943 2.554088 3.649224 10 H 2.179111 3.083643 2.506755 2.790892 4.034930 11 H 2.156943 2.506755 2.405495 3.471787 4.540314 12 C 2.554088 2.790891 3.471787 3.127685 3.851120 13 C 3.649224 4.034930 4.540314 3.851120 4.512913 14 H 4.532590 4.752814 5.495171 4.640152 5.073142 15 H 3.977301 4.600833 4.719682 4.045055 4.863442 16 H 2.852680 2.649713 3.822618 3.508416 3.944840 6 7 8 9 10 6 H 0.000000 7 H 1.849439 0.000000 8 H 2.438636 3.077459 0.000000 9 C 4.532591 3.977302 2.852680 0.000000 10 H 4.752814 4.600834 2.649713 1.098012 0.000000 11 H 5.495171 4.719682 3.822618 1.100271 1.762683 12 C 4.640152 4.045056 3.508416 1.505241 2.142035 13 C 5.073142 4.863443 3.944838 2.523228 2.648829 14 H 5.550055 5.308978 4.801960 3.513728 3.733405 15 H 5.308977 5.412287 3.840093 2.792808 2.462231 16 H 4.801961 3.840095 4.144113 2.207840 3.095602 11 12 13 14 15 11 H 0.000000 12 C 2.137886 0.000000 13 C 3.193631 1.333053 0.000000 14 H 4.110618 2.118964 1.087123 0.000000 15 H 3.496522 2.118225 1.088677 1.849439 0.000000 16 H 2.577391 1.092063 2.094169 2.438636 3.077459 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760076 1.058257 0.148650 2 1 0 0.923904 1.065440 1.234348 3 1 0 1.178782 1.999047 -0.238903 4 6 0 1.492016 -0.103268 -0.468498 5 6 0 2.248132 -0.978983 0.193651 6 1 0 2.757453 -1.795642 -0.311817 7 1 0 2.389008 -0.913119 1.271164 8 1 0 1.376260 -0.211758 -1.548976 9 6 0 -0.760077 1.058257 -0.148651 10 1 0 -0.923904 1.065440 -1.234348 11 1 0 -1.178782 1.999047 0.238902 12 6 0 -1.492016 -0.103268 0.468498 13 6 0 -2.248131 -0.978984 -0.193651 14 1 0 -2.757453 -1.795642 0.311817 15 1 0 -2.389006 -0.913121 -1.271164 16 1 0 -1.376261 -0.211757 1.548976 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8152736 2.0889220 1.7276567 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6310861804 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19751374. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610681244 A.U. after 9 cycles Convg = 0.5739D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283319 -0.000442817 -0.000577023 2 1 0.000095233 0.000074315 -0.000005735 3 1 0.000058120 0.000065280 0.000112685 4 6 -0.000103882 0.000467545 0.000262274 5 6 0.000172679 -0.000221113 -0.000019313 6 1 -0.000121883 0.000182778 0.000042449 7 1 -0.000066494 0.000020475 -0.000148534 8 1 0.000098169 -0.000146464 0.000112156 9 6 0.000283305 -0.000442799 0.000577018 10 1 -0.000095227 0.000074309 0.000005738 11 1 -0.000058118 0.000065282 -0.000112688 12 6 0.000103896 0.000467533 -0.000262257 13 6 -0.000172693 -0.000221128 0.000019283 14 1 0.000121887 0.000182787 -0.000042436 15 1 0.000066498 0.000020483 0.000148540 16 1 -0.000098169 -0.000146466 -0.000112157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577023 RMS 0.000218151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000345687 RMS 0.000120403 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.01D-05 DEPred=-4.25D-05 R= 1.18D+00 SS= 1.41D+00 RLast= 3.38D-02 DXNew= 5.7800D-01 1.0154D-01 Trust test= 1.18D+00 RLast= 3.38D-02 DXMaxT set to 3.44D-01 ITU= 1 1 0 Eigenvalues --- 0.00236 0.00656 0.00656 0.01715 0.01720 Eigenvalues --- 0.03191 0.03204 0.03204 0.03214 0.03947 Eigenvalues --- 0.03992 0.04846 0.05383 0.09464 0.09521 Eigenvalues --- 0.12817 0.12929 0.14609 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16015 0.20601 0.21961 Eigenvalues --- 0.22000 0.22053 0.27788 0.30375 0.31521 Eigenvalues --- 0.34998 0.35165 0.35357 0.35403 0.36381 Eigenvalues --- 0.36418 0.36656 0.36711 0.36818 0.37307 Eigenvalues --- 0.63026 0.67579 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.53841021D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22448 -0.22448 Iteration 1 RMS(Cart)= 0.00351940 RMS(Int)= 0.00000544 Iteration 2 RMS(Cart)= 0.00000899 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07494 0.00001 0.00039 -0.00015 0.00024 2.07518 R2 2.07921 0.00004 0.00035 -0.00001 0.00033 2.07954 R3 2.84449 -0.00035 -0.00126 -0.00037 -0.00163 2.84286 R4 2.92710 -0.00019 -0.00148 0.00031 -0.00117 2.92593 R5 2.51910 -0.00006 -0.00054 0.00048 -0.00006 2.51905 R6 2.06370 -0.00011 0.00013 -0.00032 -0.00019 2.06351 R7 2.05437 -0.00021 -0.00020 -0.00042 -0.00062 2.05374 R8 2.05730 -0.00015 -0.00006 -0.00033 -0.00040 2.05691 R9 2.07494 0.00001 0.00039 -0.00015 0.00023 2.07518 R10 2.07921 0.00004 0.00035 -0.00001 0.00033 2.07954 R11 2.84449 -0.00035 -0.00126 -0.00037 -0.00163 2.84286 R12 2.51910 -0.00006 -0.00054 0.00048 -0.00006 2.51905 R13 2.06370 -0.00011 0.00013 -0.00032 -0.00019 2.06351 R14 2.05437 -0.00021 -0.00020 -0.00042 -0.00062 2.05374 R15 2.05730 -0.00015 -0.00006 -0.00033 -0.00040 2.05691 A1 1.86075 -0.00004 -0.00091 -0.00128 -0.00219 1.85856 A2 1.91548 -0.00014 0.00013 -0.00115 -0.00102 1.91446 A3 1.91369 -0.00004 0.00011 -0.00012 -0.00001 1.91368 A4 1.90746 -0.00007 0.00020 0.00007 0.00027 1.90774 A5 1.88164 -0.00006 -0.00061 0.00067 0.00006 1.88171 A6 1.98071 0.00032 0.00095 0.00166 0.00260 1.98331 A7 2.18839 0.00009 -0.00001 0.00054 0.00053 2.18892 A8 2.01614 0.00014 0.00108 0.00032 0.00140 2.01754 A9 2.07866 -0.00023 -0.00107 -0.00086 -0.00193 2.07673 A10 2.12736 -0.00005 -0.00025 -0.00021 -0.00047 2.12690 A11 2.12384 -0.00003 -0.00035 0.00007 -0.00028 2.12355 A12 2.03199 0.00008 0.00060 0.00014 0.00075 2.03273 A13 1.91369 -0.00004 0.00011 -0.00012 -0.00001 1.91368 A14 1.88164 -0.00006 -0.00061 0.00067 0.00006 1.88171 A15 1.98071 0.00032 0.00095 0.00166 0.00260 1.98331 A16 1.86075 -0.00004 -0.00091 -0.00128 -0.00219 1.85856 A17 1.91548 -0.00014 0.00013 -0.00115 -0.00102 1.91446 A18 1.90746 -0.00007 0.00020 0.00007 0.00027 1.90774 A19 2.18839 0.00009 -0.00001 0.00054 0.00053 2.18892 A20 2.01614 0.00014 0.00108 0.00032 0.00140 2.01754 A21 2.07866 -0.00023 -0.00107 -0.00086 -0.00193 2.07673 A22 2.12736 -0.00005 -0.00025 -0.00021 -0.00047 2.12690 A23 2.12384 -0.00003 -0.00035 0.00007 -0.00028 2.12355 A24 2.03199 0.00008 0.00060 0.00014 0.00075 2.03273 D1 -0.02144 0.00008 0.00044 0.00135 0.00179 -0.01964 D2 3.12114 0.00007 0.00081 0.00040 0.00121 3.12234 D3 2.01333 -0.00008 -0.00047 -0.00081 -0.00127 2.01205 D4 -1.12729 -0.00009 -0.00009 -0.00176 -0.00186 -1.12914 D5 -2.16921 0.00001 -0.00047 0.00119 0.00072 -2.16848 D6 0.97336 0.00000 -0.00010 0.00024 0.00014 0.97350 D7 3.12770 -0.00008 0.00029 -0.00594 -0.00565 3.12205 D8 1.10847 0.00002 0.00165 -0.00473 -0.00308 1.10539 D9 -1.00673 -0.00007 0.00122 -0.00635 -0.00513 -1.01186 D10 1.10847 0.00002 0.00165 -0.00473 -0.00308 1.10539 D11 -0.91076 0.00011 0.00301 -0.00352 -0.00051 -0.91127 D12 -3.02596 0.00003 0.00257 -0.00514 -0.00256 -3.02852 D13 -1.00673 -0.00007 0.00122 -0.00635 -0.00513 -1.01186 D14 -3.02596 0.00003 0.00257 -0.00514 -0.00256 -3.02852 D15 1.14202 -0.00005 0.00214 -0.00676 -0.00462 1.13740 D16 -3.13494 0.00000 0.00098 -0.00098 0.00000 -3.13495 D17 0.00563 0.00001 0.00047 -0.00005 0.00042 0.00605 D18 0.00564 0.00001 0.00059 0.00001 0.00060 0.00623 D19 -3.13697 0.00002 0.00009 0.00094 0.00103 -3.13595 D20 -2.16921 0.00001 -0.00047 0.00119 0.00072 -2.16848 D21 0.97336 0.00000 -0.00010 0.00024 0.00014 0.97350 D22 -0.02144 0.00008 0.00044 0.00135 0.00179 -0.01964 D23 3.12114 0.00007 0.00081 0.00040 0.00121 3.12235 D24 2.01333 -0.00008 -0.00047 -0.00081 -0.00127 2.01205 D25 -1.12729 -0.00009 -0.00009 -0.00176 -0.00186 -1.12914 D26 -3.13494 0.00000 0.00098 -0.00098 0.00000 -3.13495 D27 0.00563 0.00001 0.00047 -0.00005 0.00042 0.00605 D28 0.00564 0.00001 0.00059 0.00001 0.00060 0.00623 D29 -3.13697 0.00002 0.00009 0.00094 0.00103 -3.13595 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.009700 0.001800 NO RMS Displacement 0.003522 0.001200 NO Predicted change in Energy=-3.819144D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760301 1.055447 0.145862 2 1 0 0.928036 1.065552 1.231065 3 1 0 1.177786 1.996252 -0.243467 4 6 0 1.492462 -0.105812 -0.469415 5 6 0 2.251014 -0.979230 0.192921 6 1 0 2.760100 -1.795773 -0.312265 7 1 0 2.393366 -0.911116 1.269888 8 1 0 1.375555 -0.218540 -1.549235 9 6 0 -0.760302 1.055447 -0.145863 10 1 0 -0.928036 1.065551 -1.231066 11 1 0 -1.177787 1.996252 0.243466 12 6 0 -1.492462 -0.105812 0.469415 13 6 0 -2.251013 -0.979231 -0.192920 14 1 0 -2.760099 -1.795774 0.312266 15 1 0 -2.393365 -0.911118 -1.269887 16 1 0 -1.375555 -0.218539 1.549235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098136 0.000000 3 H 1.100447 1.761483 0.000000 4 C 1.504376 2.140632 2.137462 0.000000 5 C 2.522767 2.647480 3.193078 1.333023 0.000000 6 H 3.512625 3.731690 4.109489 2.118389 1.086795 7 H 2.792437 2.460877 3.495807 2.117857 1.088468 8 H 2.207926 3.095034 2.578652 1.091964 2.092889 9 C 1.548333 2.178650 2.156577 2.555025 3.650028 10 H 2.178650 3.083357 2.505203 2.794819 4.039212 11 H 2.156577 2.505203 2.405374 3.472333 4.540123 12 C 2.555025 2.794819 3.472333 3.129085 3.853949 13 C 3.650028 4.039211 4.540123 3.853948 4.518531 14 H 4.533252 4.757491 5.495019 4.642335 5.078606 15 H 3.977101 4.603661 4.717993 4.048324 4.869774 16 H 2.855588 2.656437 3.826047 3.509014 3.945915 6 7 8 9 10 6 H 0.000000 7 H 1.849410 0.000000 8 H 2.436129 3.076207 0.000000 9 C 4.533252 3.977102 2.855588 0.000000 10 H 4.757491 4.603661 2.656437 1.098136 0.000000 11 H 5.495019 4.717993 3.826047 1.100447 1.761483 12 C 4.642335 4.048324 3.509014 1.504376 2.140632 13 C 5.078606 4.869775 3.945914 2.522767 2.647480 14 H 5.555416 5.315813 4.801717 3.512625 3.731690 15 H 5.315812 5.418787 3.842194 2.792437 2.460877 16 H 4.801718 3.842195 4.143564 2.207926 3.095034 11 12 13 14 15 11 H 0.000000 12 C 2.137462 0.000000 13 C 3.193078 1.333023 0.000000 14 H 4.109489 2.118389 1.086795 0.000000 15 H 3.495807 2.117857 1.088468 1.849410 0.000000 16 H 2.578652 1.091964 2.092889 2.436129 3.076207 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760224 1.057239 0.146266 2 1 0 0.927383 1.067343 1.231557 3 1 0 1.177915 1.998043 -0.242842 4 6 0 1.492711 -0.104021 -0.468623 5 6 0 2.250911 -0.977440 0.194114 6 1 0 2.760265 -1.793982 -0.310801 7 1 0 2.392692 -0.909325 1.271157 8 1 0 1.376376 -0.216749 -1.548505 9 6 0 -0.760224 1.057239 -0.146266 10 1 0 -0.927383 1.067343 -1.231558 11 1 0 -1.177915 1.998043 0.242842 12 6 0 -1.492711 -0.104020 0.468623 13 6 0 -2.250911 -0.977440 -0.194114 14 1 0 -2.760265 -1.793982 0.310801 15 1 0 -2.392691 -0.909326 -1.271157 16 1 0 -1.376377 -0.216748 1.548505 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8264151 2.0854097 1.7259478 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6282912835 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=19751374. SCF Done: E(RB3LYP) = -234.610684927 A.U. after 8 cycles Convg = 0.3589D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035142 0.000058496 0.000068408 2 1 0.000006223 0.000004863 0.000002342 3 1 -0.000033693 -0.000026783 0.000004604 4 6 -0.000051897 -0.000003476 -0.000112139 5 6 0.000027280 -0.000036210 0.000069921 6 1 0.000000581 0.000012794 -0.000007937 7 1 0.000010715 -0.000005176 -0.000004030 8 1 0.000015429 -0.000004507 0.000012126 9 6 0.000035150 0.000058492 -0.000068408 10 1 -0.000006224 0.000004863 -0.000002343 11 1 0.000033690 -0.000026783 -0.000004604 12 6 0.000051892 -0.000003470 0.000112135 13 6 -0.000027286 -0.000036212 -0.000069914 14 1 -0.000000580 0.000012794 0.000007935 15 1 -0.000010713 -0.000005176 0.000004028 16 1 -0.000015425 -0.000004510 -0.000012124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112139 RMS 0.000037800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000069011 RMS 0.000020501 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.68D-06 DEPred=-3.82D-06 R= 9.65D-01 SS= 1.41D+00 RLast= 1.45D-02 DXNew= 5.7800D-01 4.3396D-02 Trust test= 9.65D-01 RLast= 1.45D-02 DXMaxT set to 3.44D-01 ITU= 1 1 1 0 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 795423 trying DSYEV. Eigenvalues --- 0.00236 0.00656 0.00656 0.01713 0.01724 Eigenvalues --- 0.03181 0.03204 0.03204 0.03216 0.03927 Eigenvalues --- 0.03980 0.04869 0.05376 0.09492 0.09618 Eigenvalues --- 0.12573 0.12947 0.14340 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16068 0.20875 0.21959 Eigenvalues --- 0.22000 0.22175 0.27549 0.31092 0.31521 Eigenvalues --- 0.35058 0.35165 0.35368 0.35403 0.36381 Eigenvalues --- 0.36416 0.36656 0.36711 0.36818 0.37153 Eigenvalues --- 0.63026 0.68298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.64788078D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93150 0.08733 -0.01883 Iteration 1 RMS(Cart)= 0.00051387 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07518 0.00000 0.00002 -0.00001 0.00001 2.07518 R2 2.07954 -0.00004 0.00001 -0.00010 -0.00010 2.07945 R3 2.84286 0.00005 0.00001 0.00012 0.00012 2.84298 R4 2.92593 -0.00005 -0.00004 -0.00014 -0.00019 2.92574 R5 2.51905 0.00007 -0.00004 0.00014 0.00010 2.51915 R6 2.06351 -0.00001 0.00002 -0.00006 -0.00004 2.06348 R7 2.05374 -0.00001 0.00003 -0.00005 -0.00002 2.05372 R8 2.05691 0.00000 0.00002 -0.00004 -0.00001 2.05689 R9 2.07518 0.00000 0.00002 -0.00001 0.00001 2.07518 R10 2.07954 -0.00004 0.00001 -0.00010 -0.00010 2.07945 R11 2.84286 0.00005 0.00001 0.00012 0.00012 2.84298 R12 2.51905 0.00007 -0.00004 0.00014 0.00010 2.51915 R13 2.06351 -0.00001 0.00002 -0.00006 -0.00004 2.06348 R14 2.05374 -0.00001 0.00003 -0.00005 -0.00002 2.05372 R15 2.05691 0.00000 0.00002 -0.00004 -0.00001 2.05689 A1 1.85856 0.00000 0.00007 -0.00007 0.00001 1.85857 A2 1.91446 0.00000 0.00008 0.00002 0.00010 1.91456 A3 1.91368 0.00001 0.00001 0.00015 0.00016 1.91384 A4 1.90774 0.00001 0.00000 0.00000 0.00000 1.90773 A5 1.88171 -0.00002 -0.00006 -0.00020 -0.00025 1.88145 A6 1.98331 -0.00001 -0.00010 0.00008 -0.00002 1.98328 A7 2.18892 -0.00003 -0.00004 -0.00006 -0.00010 2.18882 A8 2.01754 0.00003 -0.00001 0.00015 0.00014 2.01768 A9 2.07673 0.00000 0.00004 -0.00009 -0.00004 2.07668 A10 2.12690 -0.00002 0.00001 -0.00015 -0.00014 2.12676 A11 2.12355 0.00002 -0.00001 0.00014 0.00013 2.12368 A12 2.03273 0.00000 0.00000 0.00001 0.00001 2.03274 A13 1.91368 0.00001 0.00001 0.00015 0.00016 1.91384 A14 1.88171 -0.00002 -0.00006 -0.00020 -0.00025 1.88145 A15 1.98331 -0.00001 -0.00010 0.00008 -0.00002 1.98328 A16 1.85856 0.00000 0.00007 -0.00007 0.00001 1.85857 A17 1.91446 0.00000 0.00008 0.00002 0.00010 1.91456 A18 1.90774 0.00001 0.00000 0.00000 0.00000 1.90773 A19 2.18892 -0.00003 -0.00004 -0.00006 -0.00010 2.18882 A20 2.01754 0.00003 -0.00001 0.00015 0.00014 2.01768 A21 2.07673 0.00000 0.00004 -0.00009 -0.00004 2.07668 A22 2.12690 -0.00002 0.00001 -0.00015 -0.00014 2.12676 A23 2.12355 0.00002 -0.00001 0.00014 0.00013 2.12368 A24 2.03273 0.00000 0.00000 0.00001 0.00001 2.03274 D1 -0.01964 0.00000 -0.00009 -0.00027 -0.00036 -0.02000 D2 3.12234 0.00000 -0.00002 0.00010 0.00008 3.12243 D3 2.01205 0.00001 0.00005 -0.00034 -0.00029 2.01176 D4 -1.12914 0.00001 0.00012 0.00003 0.00015 -1.12899 D5 -2.16848 -0.00002 -0.00009 -0.00054 -0.00063 -2.16912 D6 0.97350 -0.00001 -0.00002 -0.00017 -0.00019 0.97331 D7 3.12205 -0.00001 0.00041 -0.00053 -0.00012 3.12193 D8 1.10539 0.00000 0.00035 -0.00043 -0.00008 1.10531 D9 -1.01186 0.00000 0.00045 -0.00034 0.00012 -1.01175 D10 1.10539 0.00000 0.00035 -0.00043 -0.00008 1.10531 D11 -0.91127 0.00000 0.00029 -0.00032 -0.00003 -0.91130 D12 -3.02852 0.00000 0.00039 -0.00023 0.00016 -3.02836 D13 -1.01186 0.00000 0.00045 -0.00034 0.00012 -1.01175 D14 -3.02852 0.00000 0.00039 -0.00023 0.00016 -3.02836 D15 1.13740 0.00001 0.00050 -0.00014 0.00036 1.13776 D16 -3.13495 0.00001 0.00008 0.00038 0.00046 -3.13449 D17 0.00605 0.00000 0.00001 0.00007 0.00008 0.00613 D18 0.00623 0.00000 0.00001 -0.00001 0.00000 0.00624 D19 -3.13595 -0.00001 -0.00006 -0.00032 -0.00038 -3.13633 D20 -2.16848 -0.00002 -0.00009 -0.00054 -0.00063 -2.16912 D21 0.97350 -0.00001 -0.00002 -0.00017 -0.00019 0.97331 D22 -0.01964 0.00000 -0.00009 -0.00027 -0.00036 -0.02000 D23 3.12235 0.00000 -0.00002 0.00010 0.00008 3.12243 D24 2.01205 0.00001 0.00005 -0.00034 -0.00029 2.01176 D25 -1.12914 0.00001 0.00012 0.00003 0.00015 -1.12899 D26 -3.13495 0.00001 0.00008 0.00038 0.00046 -3.13449 D27 0.00605 0.00000 0.00001 0.00007 0.00008 0.00613 D28 0.00623 0.00000 0.00001 -0.00001 0.00000 0.00624 D29 -3.13595 -0.00001 -0.00006 -0.00032 -0.00038 -3.13633 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001725 0.001800 YES RMS Displacement 0.000514 0.001200 YES Predicted change in Energy=-7.348127D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0981 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1004 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5044 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5483 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.333 -DE/DX = 0.0001 ! ! R6 R(4,8) 1.092 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0868 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0885 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0981 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1004 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5044 -DE/DX = 0.0 ! ! R12 R(12,13) 1.333 -DE/DX = 0.0001 ! ! R13 R(12,16) 1.092 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0868 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.4878 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6905 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.6457 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.3053 -DE/DX = 0.0 ! ! A5 A(3,1,9) 107.8138 -DE/DX = 0.0 ! ! A6 A(4,1,9) 113.6352 -DE/DX = 0.0 ! ! A7 A(1,4,5) 125.416 -DE/DX = 0.0 ! ! A8 A(1,4,8) 115.5962 -DE/DX = 0.0 ! ! A9 A(5,4,8) 118.9878 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.8622 -DE/DX = 0.0 ! ! A11 A(4,5,7) 121.6707 -DE/DX = 0.0 ! ! A12 A(6,5,7) 116.4671 -DE/DX = 0.0 ! ! A13 A(1,9,10) 109.6457 -DE/DX = 0.0 ! ! A14 A(1,9,11) 107.8138 -DE/DX = 0.0 ! ! A15 A(1,9,12) 113.6352 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.4878 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.6905 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.3053 -DE/DX = 0.0 ! ! A19 A(9,12,13) 125.416 -DE/DX = 0.0 ! ! A20 A(9,12,16) 115.5962 -DE/DX = 0.0 ! ! A21 A(13,12,16) 118.9878 -DE/DX = 0.0 ! ! A22 A(12,13,14) 121.8622 -DE/DX = 0.0 ! ! A23 A(12,13,15) 121.6707 -DE/DX = 0.0 ! ! A24 A(14,13,15) 116.4671 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -1.1255 -DE/DX = 0.0 ! ! D2 D(2,1,4,8) 178.8972 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 115.2822 -DE/DX = 0.0 ! ! D4 D(3,1,4,8) -64.6951 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -124.245 -DE/DX = 0.0 ! ! D6 D(9,1,4,8) 55.7777 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 178.8804 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 63.3343 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -57.9756 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 63.3343 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -52.2118 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -173.5217 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -57.9756 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) -173.5217 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) 65.1685 -DE/DX = 0.0 ! ! D16 D(1,4,5,6) -179.6194 -DE/DX = 0.0 ! ! D17 D(1,4,5,7) 0.3467 -DE/DX = 0.0 ! ! D18 D(8,4,5,6) 0.3572 -DE/DX = 0.0 ! ! D19 D(8,4,5,7) -179.6767 -DE/DX = 0.0 ! ! D20 D(1,9,12,13) -124.245 -DE/DX = 0.0 ! ! D21 D(1,9,12,16) 55.7777 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -1.1255 -DE/DX = 0.0 ! ! D23 D(10,9,12,16) 178.8972 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 115.2822 -DE/DX = 0.0 ! ! D25 D(11,9,12,16) -64.6951 -DE/DX = 0.0 ! ! D26 D(9,12,13,14) -179.6194 -DE/DX = 0.0 ! ! D27 D(9,12,13,15) 0.3467 -DE/DX = 0.0 ! ! D28 D(16,12,13,14) 0.3572 -DE/DX = 0.0 ! ! D29 D(16,12,13,15) -179.6767 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760301 1.055447 0.145862 2 1 0 0.928036 1.065552 1.231065 3 1 0 1.177786 1.996252 -0.243467 4 6 0 1.492462 -0.105812 -0.469415 5 6 0 2.251014 -0.979230 0.192921 6 1 0 2.760100 -1.795773 -0.312265 7 1 0 2.393366 -0.911116 1.269888 8 1 0 1.375555 -0.218540 -1.549235 9 6 0 -0.760302 1.055447 -0.145863 10 1 0 -0.928036 1.065551 -1.231066 11 1 0 -1.177787 1.996252 0.243466 12 6 0 -1.492462 -0.105812 0.469415 13 6 0 -2.251013 -0.979231 -0.192920 14 1 0 -2.760099 -1.795774 0.312266 15 1 0 -2.393365 -0.911118 -1.269887 16 1 0 -1.375555 -0.218539 1.549235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098136 0.000000 3 H 1.100447 1.761483 0.000000 4 C 1.504376 2.140632 2.137462 0.000000 5 C 2.522767 2.647480 3.193078 1.333023 0.000000 6 H 3.512625 3.731690 4.109489 2.118389 1.086795 7 H 2.792437 2.460877 3.495807 2.117857 1.088468 8 H 2.207926 3.095034 2.578652 1.091964 2.092889 9 C 1.548333 2.178650 2.156577 2.555025 3.650028 10 H 2.178650 3.083357 2.505203 2.794819 4.039212 11 H 2.156577 2.505203 2.405374 3.472333 4.540123 12 C 2.555025 2.794819 3.472333 3.129085 3.853949 13 C 3.650028 4.039211 4.540123 3.853948 4.518531 14 H 4.533252 4.757491 5.495019 4.642335 5.078606 15 H 3.977101 4.603661 4.717993 4.048324 4.869774 16 H 2.855588 2.656437 3.826047 3.509014 3.945915 6 7 8 9 10 6 H 0.000000 7 H 1.849410 0.000000 8 H 2.436129 3.076207 0.000000 9 C 4.533252 3.977102 2.855588 0.000000 10 H 4.757491 4.603661 2.656437 1.098136 0.000000 11 H 5.495019 4.717993 3.826047 1.100447 1.761483 12 C 4.642335 4.048324 3.509014 1.504376 2.140632 13 C 5.078606 4.869775 3.945914 2.522767 2.647480 14 H 5.555416 5.315813 4.801717 3.512625 3.731690 15 H 5.315812 5.418787 3.842194 2.792437 2.460877 16 H 4.801718 3.842195 4.143564 2.207926 3.095034 11 12 13 14 15 11 H 0.000000 12 C 2.137462 0.000000 13 C 3.193078 1.333023 0.000000 14 H 4.109489 2.118389 1.086795 0.000000 15 H 3.495807 2.117857 1.088468 1.849410 0.000000 16 H 2.578652 1.091964 2.092889 2.436129 3.076207 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760224 1.057239 0.146266 2 1 0 0.927383 1.067343 1.231557 3 1 0 1.177915 1.998043 -0.242842 4 6 0 1.492711 -0.104021 -0.468623 5 6 0 2.250911 -0.977440 0.194114 6 1 0 2.760265 -1.793982 -0.310801 7 1 0 2.392692 -0.909325 1.271157 8 1 0 1.376376 -0.216749 -1.548505 9 6 0 -0.760224 1.057239 -0.146266 10 1 0 -0.927383 1.067343 -1.231558 11 1 0 -1.177915 1.998043 0.242842 12 6 0 -1.492711 -0.104020 0.468623 13 6 0 -2.250911 -0.977440 -0.194114 14 1 0 -2.760265 -1.793982 0.310801 15 1 0 -2.392691 -0.909326 -1.271157 16 1 0 -1.376377 -0.216748 1.548505 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8264151 2.0854097 1.7259478 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18792 -10.18773 -10.18451 -10.18450 -10.17334 Alpha occ. eigenvalues -- -10.17333 -0.80811 -0.76349 -0.70967 -0.62945 Alpha occ. eigenvalues -- -0.55319 -0.54877 -0.46609 -0.45440 -0.42907 Alpha occ. eigenvalues -- -0.42860 -0.39374 -0.36672 -0.35617 -0.33407 Alpha occ. eigenvalues -- -0.32996 -0.25128 -0.24810 Alpha virt. eigenvalues -- 0.02493 0.02682 0.11241 0.11328 0.12984 Alpha virt. eigenvalues -- 0.14320 0.15286 0.17504 0.17956 0.18985 Alpha virt. eigenvalues -- 0.19565 0.19986 0.23951 0.29290 0.31377 Alpha virt. eigenvalues -- 0.36534 0.38779 0.48958 0.49538 0.51483 Alpha virt. eigenvalues -- 0.53742 0.53885 0.58329 0.62166 0.63047 Alpha virt. eigenvalues -- 0.65137 0.66088 0.68122 0.68247 0.71038 Alpha virt. eigenvalues -- 0.75286 0.77519 0.80867 0.85481 0.85725 Alpha virt. eigenvalues -- 0.85970 0.87867 0.89505 0.91398 0.92697 Alpha virt. eigenvalues -- 0.93913 0.95241 0.98136 0.98426 1.10945 Alpha virt. eigenvalues -- 1.12593 1.16426 1.23964 1.33643 1.34245 Alpha virt. eigenvalues -- 1.38519 1.48468 1.49240 1.61344 1.62615 Alpha virt. eigenvalues -- 1.66850 1.71047 1.75794 1.86743 1.88746 Alpha virt. eigenvalues -- 1.89308 1.95109 1.98676 1.98677 2.02330 Alpha virt. eigenvalues -- 2.12189 2.16647 2.20080 2.22283 2.25630 Alpha virt. eigenvalues -- 2.32498 2.36236 2.44884 2.46318 2.50975 Alpha virt. eigenvalues -- 2.59525 2.60951 2.76744 2.80206 2.87499 Alpha virt. eigenvalues -- 2.89989 4.08540 4.14658 4.18869 4.35798 Alpha virt. eigenvalues -- 4.38777 4.51000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065654 0.367762 0.361410 0.398243 -0.032975 0.005052 2 H 0.367762 0.598432 -0.034721 -0.039787 -0.006549 0.000050 3 H 0.361410 -0.034721 0.603588 -0.035540 0.000281 -0.000210 4 C 0.398243 -0.039787 -0.035540 4.751690 0.686463 -0.023774 5 C -0.032975 -0.006549 0.000281 0.686463 5.006062 0.364654 6 H 0.005052 0.000050 -0.000210 -0.023774 0.364654 0.569650 7 H -0.012897 0.007152 0.000180 -0.035092 0.368445 -0.044167 8 H -0.059309 0.005468 -0.001344 0.367083 -0.046718 -0.008367 9 C 0.338144 -0.037279 -0.037152 -0.046652 -0.000619 -0.000135 10 H -0.037279 0.005249 -0.002610 -0.005625 0.000157 0.000004 11 H -0.037152 -0.002610 -0.003292 0.004956 -0.000106 0.000003 12 C -0.046652 -0.005625 0.004956 0.002731 0.001427 -0.000024 13 C -0.000619 0.000157 -0.000106 0.001427 -0.000159 0.000010 14 H -0.000135 0.000004 0.000003 -0.000024 0.000010 0.000000 15 H 0.000212 0.000015 -0.000007 -0.000007 0.000006 0.000000 16 H -0.001778 0.004021 -0.000054 -0.000462 0.000217 0.000001 7 8 9 10 11 12 1 C -0.012897 -0.059309 0.338144 -0.037279 -0.037152 -0.046652 2 H 0.007152 0.005468 -0.037279 0.005249 -0.002610 -0.005625 3 H 0.000180 -0.001344 -0.037152 -0.002610 -0.003292 0.004956 4 C -0.035092 0.367083 -0.046652 -0.005625 0.004956 0.002731 5 C 0.368445 -0.046718 -0.000619 0.000157 -0.000106 0.001427 6 H -0.044167 -0.008367 -0.000135 0.000004 0.000003 -0.000024 7 H 0.577622 0.006195 0.000212 0.000015 -0.000007 -0.000007 8 H 0.006195 0.613543 -0.001778 0.004021 -0.000054 -0.000462 9 C 0.000212 -0.001778 5.065654 0.367762 0.361410 0.398243 10 H 0.000015 0.004021 0.367762 0.598432 -0.034721 -0.039787 11 H -0.000007 -0.000054 0.361410 -0.034721 0.603588 -0.035540 12 C -0.000007 -0.000462 0.398243 -0.039787 -0.035540 4.751690 13 C 0.000006 0.000217 -0.032975 -0.006549 0.000281 0.686463 14 H 0.000000 0.000001 0.005052 0.000050 -0.000210 -0.023774 15 H 0.000000 0.000016 -0.012897 0.007152 0.000180 -0.035092 16 H 0.000016 0.000039 -0.059309 0.005468 -0.001344 0.367083 13 14 15 16 1 C -0.000619 -0.000135 0.000212 -0.001778 2 H 0.000157 0.000004 0.000015 0.004021 3 H -0.000106 0.000003 -0.000007 -0.000054 4 C 0.001427 -0.000024 -0.000007 -0.000462 5 C -0.000159 0.000010 0.000006 0.000217 6 H 0.000010 0.000000 0.000000 0.000001 7 H 0.000006 0.000000 0.000000 0.000016 8 H 0.000217 0.000001 0.000016 0.000039 9 C -0.032975 0.005052 -0.012897 -0.059309 10 H -0.006549 0.000050 0.007152 0.005468 11 H 0.000281 -0.000210 0.000180 -0.001344 12 C 0.686463 -0.023774 -0.035092 0.367083 13 C 5.006062 0.364654 0.368445 -0.046718 14 H 0.364654 0.569650 -0.044167 -0.008367 15 H 0.368445 -0.044167 0.577622 0.006195 16 H -0.046718 -0.008367 0.006195 0.613543 Mulliken atomic charges: 1 1 C -0.307682 2 H 0.138263 3 H 0.144618 4 C -0.025632 5 C -0.340597 6 H 0.137254 7 H 0.132328 8 H 0.121447 9 C -0.307682 10 H 0.138263 11 H 0.144618 12 C -0.025632 13 C -0.340597 14 H 0.137254 15 H 0.132328 16 H 0.121447 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024801 4 C 0.095815 5 C -0.071015 9 C -0.024801 12 C 0.095815 13 C -0.071015 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 754.6588 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4392 Z= 0.0000 Tot= 0.4392 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4154 YY= -37.5886 ZZ= -35.8816 XY= 0.0000 XZ= 0.3398 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4536 YY= 0.3733 ZZ= 2.0803 XY= 0.0000 XZ= 0.3398 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.7018 ZZZ= 0.0000 XYY= 0.0000 XXY= -6.9596 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.6394 YYZ= 0.0000 XYZ= 0.5200 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -724.3993 YYYY= -247.1967 ZZZZ= -99.6401 XXXY= 0.0000 XXXZ= 5.0335 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.0624 ZZZY= 0.0000 XXYY= -141.9772 XXZZ= -125.5016 YYZZ= -59.5025 XXYZ= 0.0000 YYXZ= -3.9642 ZZXY= 0.0000 N-N= 2.166282912835D+02 E-N=-9.752867042097D+02 KE= 2.322192744091D+02 1|1|UNPC-CHWS-273|FOpt|RB3LYP|6-31G(d)|C6H10|MS8009|09-Nov-2011|0||# o pt freq rb3lyp/6-31g(d) scrf=check guess=input geom=connectivity||Titl e Card Required||0,1|C,0.7603010608,1.0554474478,0.1458619756|H,0.9280 358457,1.0655524395,1.2310650042|H,1.1777858117,1.9962517302,-0.243467 4569|C,1.4924619338,-0.1058116333,-0.4694151164|C,2.2510139115,-0.9792 303318,0.192920564|H,2.7601003495,-1.7957726507,-0.3122647888|H,2.3933 65974,-0.9111160408,1.269887659|H,1.375554841,-0.2185404877,-1.5492347 588|C,-0.7603015735,1.055447154,-0.1458627423|H,-0.9280363184,1.065551 3632,-1.2310657836|H,-1.1777865644,1.9962515886,0.2434660517|C,-1.4924 621042,-0.1058117347,0.4694151123|C,-2.2510132751,-0.9792314846,-0.192 9201056|H,-2.7600994865,-1.7957736151,0.3122657882|H,-2.3933649358,-0. 9111182589,-1.2698873171|H,-1.3755554701,-0.2185394858,1.5492349145||V ersion=IA32W-G09RevB.01|State=1-A|HF=-234.6106849|RMSD=3.589e-009|RMSF =3.780e-005|Dipole=0.,0.1727837,0.|Quadrupole=-1.823904,0.2775434,1.54 63605,-0.0000003,0.2543901,0.0000011|PG=C01 [X(C6H10)]||@ The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 0 days 0 hours 3 minutes 49.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 09 16:35:40 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: H:\Module3\chair_IRC_minimisation_DFT.chk Charge = 0 Multiplicity = 1 C,0,0.7603010608,1.0554474478,0.1458619756 H,0,0.9280358457,1.0655524395,1.2310650042 H,0,1.1777858117,1.9962517302,-0.2434674569 C,0,1.4924619338,-0.1058116333,-0.4694151164 C,0,2.2510139115,-0.9792303318,0.192920564 H,0,2.7601003495,-1.7957726507,-0.3122647888 H,0,2.393365974,-0.9111160408,1.269887659 H,0,1.375554841,-0.2185404877,-1.5492347588 C,0,-0.7603015735,1.055447154,-0.1458627423 H,0,-0.9280363184,1.0655513632,-1.2310657836 H,0,-1.1777865644,1.9962515886,0.2434660517 C,0,-1.4924621042,-0.1058117347,0.4694151123 C,0,-2.2510132751,-0.9792314846,-0.1929201056 H,0,-2.7600994865,-1.7957736151,0.3122657882 H,0,-2.3933649358,-0.9111182589,-1.2698873171 H,0,-1.3755554701,-0.2185394858,1.5492349145 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0981 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1004 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5044 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.5483 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.333 calculate D2E/DX2 analytically ! ! R6 R(4,8) 1.092 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0868 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.0885 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0981 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.1004 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.5044 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.333 calculate D2E/DX2 analytically ! ! R13 R(12,16) 1.092 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.0868 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.4878 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.6905 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 109.6457 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.3053 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 107.8138 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 113.6352 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 125.416 calculate D2E/DX2 analytically ! ! A8 A(1,4,8) 115.5962 calculate D2E/DX2 analytically ! ! A9 A(5,4,8) 118.9878 calculate D2E/DX2 analytically ! ! A10 A(4,5,6) 121.8622 calculate D2E/DX2 analytically ! ! A11 A(4,5,7) 121.6707 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 116.4671 calculate D2E/DX2 analytically ! ! A13 A(1,9,10) 109.6457 calculate D2E/DX2 analytically ! ! A14 A(1,9,11) 107.8138 calculate D2E/DX2 analytically ! ! A15 A(1,9,12) 113.6352 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 106.4878 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.6905 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.3053 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 125.416 calculate D2E/DX2 analytically ! ! A20 A(9,12,16) 115.5962 calculate D2E/DX2 analytically ! ! A21 A(13,12,16) 118.9878 calculate D2E/DX2 analytically ! ! A22 A(12,13,14) 121.8622 calculate D2E/DX2 analytically ! ! A23 A(12,13,15) 121.6707 calculate D2E/DX2 analytically ! ! A24 A(14,13,15) 116.4671 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -1.1255 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,8) 178.8972 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 115.2822 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,8) -64.6951 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) -124.245 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,8) 55.7777 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 178.8804 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 63.3343 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -57.9756 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 63.3343 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -52.2118 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) -173.5217 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) -57.9756 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) -173.5217 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) 65.1685 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,6) -179.6194 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,7) 0.3467 calculate D2E/DX2 analytically ! ! D18 D(8,4,5,6) 0.3572 calculate D2E/DX2 analytically ! ! D19 D(8,4,5,7) -179.6767 calculate D2E/DX2 analytically ! ! D20 D(1,9,12,13) -124.245 calculate D2E/DX2 analytically ! ! D21 D(1,9,12,16) 55.7777 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) -1.1255 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,16) 178.8972 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) 115.2822 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,16) -64.6951 calculate D2E/DX2 analytically ! ! D26 D(9,12,13,14) -179.6194 calculate D2E/DX2 analytically ! ! D27 D(9,12,13,15) 0.3467 calculate D2E/DX2 analytically ! ! D28 D(16,12,13,14) 0.3572 calculate D2E/DX2 analytically ! ! D29 D(16,12,13,15) -179.6767 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760301 1.055447 0.145862 2 1 0 0.928036 1.065552 1.231065 3 1 0 1.177786 1.996252 -0.243467 4 6 0 1.492462 -0.105812 -0.469415 5 6 0 2.251014 -0.979230 0.192921 6 1 0 2.760100 -1.795773 -0.312265 7 1 0 2.393366 -0.911116 1.269888 8 1 0 1.375555 -0.218540 -1.549235 9 6 0 -0.760302 1.055447 -0.145863 10 1 0 -0.928036 1.065551 -1.231066 11 1 0 -1.177787 1.996252 0.243466 12 6 0 -1.492462 -0.105812 0.469415 13 6 0 -2.251013 -0.979231 -0.192920 14 1 0 -2.760099 -1.795774 0.312266 15 1 0 -2.393365 -0.911118 -1.269887 16 1 0 -1.375555 -0.218539 1.549235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098136 0.000000 3 H 1.100447 1.761483 0.000000 4 C 1.504376 2.140632 2.137462 0.000000 5 C 2.522767 2.647480 3.193078 1.333023 0.000000 6 H 3.512625 3.731690 4.109489 2.118389 1.086795 7 H 2.792437 2.460877 3.495807 2.117857 1.088468 8 H 2.207926 3.095034 2.578652 1.091964 2.092889 9 C 1.548333 2.178650 2.156577 2.555025 3.650028 10 H 2.178650 3.083357 2.505203 2.794819 4.039212 11 H 2.156577 2.505203 2.405374 3.472333 4.540123 12 C 2.555025 2.794819 3.472333 3.129085 3.853949 13 C 3.650028 4.039211 4.540123 3.853948 4.518531 14 H 4.533252 4.757491 5.495019 4.642335 5.078606 15 H 3.977101 4.603661 4.717993 4.048324 4.869774 16 H 2.855588 2.656437 3.826047 3.509014 3.945915 6 7 8 9 10 6 H 0.000000 7 H 1.849410 0.000000 8 H 2.436129 3.076207 0.000000 9 C 4.533252 3.977102 2.855588 0.000000 10 H 4.757491 4.603661 2.656437 1.098136 0.000000 11 H 5.495019 4.717993 3.826047 1.100447 1.761483 12 C 4.642335 4.048324 3.509014 1.504376 2.140632 13 C 5.078606 4.869775 3.945914 2.522767 2.647480 14 H 5.555416 5.315813 4.801717 3.512625 3.731690 15 H 5.315812 5.418787 3.842194 2.792437 2.460877 16 H 4.801718 3.842195 4.143564 2.207926 3.095034 11 12 13 14 15 11 H 0.000000 12 C 2.137462 0.000000 13 C 3.193078 1.333023 0.000000 14 H 4.109489 2.118389 1.086795 0.000000 15 H 3.495807 2.117857 1.088468 1.849410 0.000000 16 H 2.578652 1.091964 2.092889 2.436129 3.076207 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760224 1.057239 0.146266 2 1 0 0.927383 1.067343 1.231557 3 1 0 1.177915 1.998043 -0.242842 4 6 0 1.492711 -0.104021 -0.468623 5 6 0 2.250911 -0.977440 0.194114 6 1 0 2.760265 -1.793982 -0.310801 7 1 0 2.392692 -0.909325 1.271157 8 1 0 1.376376 -0.216749 -1.548505 9 6 0 -0.760224 1.057239 -0.146266 10 1 0 -0.927383 1.067343 -1.231558 11 1 0 -1.177915 1.998043 0.242842 12 6 0 -1.492711 -0.104020 0.468623 13 6 0 -2.250911 -0.977440 -0.194114 14 1 0 -2.760265 -1.793982 0.310801 15 1 0 -2.392691 -0.909326 -1.271157 16 1 0 -1.376377 -0.216748 1.548505 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8264151 2.0854097 1.7259478 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6282912835 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: H:\Module3\chair_IRC_minimisation_DFT.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=19751374. SCF Done: E(RB3LYP) = -234.610684927 A.U. after 1 cycles Convg = 0.1282D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19461493. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.39D+01 4.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.49D+00 6.67D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.32D-02 3.18D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 3.65D-05 8.27D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.10D-08 1.99D-05. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D-11 4.44D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 5.47D-15 1.00D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 61.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18792 -10.18773 -10.18451 -10.18450 -10.17334 Alpha occ. eigenvalues -- -10.17333 -0.80811 -0.76349 -0.70967 -0.62945 Alpha occ. eigenvalues -- -0.55319 -0.54877 -0.46609 -0.45440 -0.42907 Alpha occ. eigenvalues -- -0.42860 -0.39374 -0.36672 -0.35617 -0.33407 Alpha occ. eigenvalues -- -0.32996 -0.25128 -0.24810 Alpha virt. eigenvalues -- 0.02493 0.02682 0.11241 0.11328 0.12984 Alpha virt. eigenvalues -- 0.14320 0.15286 0.17504 0.17956 0.18985 Alpha virt. eigenvalues -- 0.19565 0.19986 0.23951 0.29290 0.31377 Alpha virt. eigenvalues -- 0.36534 0.38779 0.48958 0.49538 0.51483 Alpha virt. eigenvalues -- 0.53742 0.53885 0.58329 0.62166 0.63047 Alpha virt. eigenvalues -- 0.65137 0.66088 0.68122 0.68247 0.71038 Alpha virt. eigenvalues -- 0.75286 0.77519 0.80867 0.85481 0.85725 Alpha virt. eigenvalues -- 0.85970 0.87867 0.89505 0.91398 0.92697 Alpha virt. eigenvalues -- 0.93913 0.95241 0.98136 0.98426 1.10945 Alpha virt. eigenvalues -- 1.12593 1.16426 1.23964 1.33643 1.34245 Alpha virt. eigenvalues -- 1.38519 1.48468 1.49240 1.61344 1.62615 Alpha virt. eigenvalues -- 1.66850 1.71047 1.75794 1.86743 1.88746 Alpha virt. eigenvalues -- 1.89308 1.95109 1.98676 1.98677 2.02330 Alpha virt. eigenvalues -- 2.12189 2.16647 2.20080 2.22283 2.25630 Alpha virt. eigenvalues -- 2.32498 2.36236 2.44884 2.46318 2.50975 Alpha virt. eigenvalues -- 2.59525 2.60951 2.76744 2.80206 2.87499 Alpha virt. eigenvalues -- 2.89989 4.08540 4.14658 4.18869 4.35798 Alpha virt. eigenvalues -- 4.38777 4.51000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065654 0.367762 0.361410 0.398243 -0.032975 0.005052 2 H 0.367762 0.598432 -0.034721 -0.039787 -0.006549 0.000050 3 H 0.361410 -0.034721 0.603588 -0.035540 0.000281 -0.000210 4 C 0.398243 -0.039787 -0.035540 4.751690 0.686463 -0.023774 5 C -0.032975 -0.006549 0.000281 0.686463 5.006062 0.364654 6 H 0.005052 0.000050 -0.000210 -0.023774 0.364654 0.569650 7 H -0.012897 0.007152 0.000180 -0.035092 0.368445 -0.044167 8 H -0.059309 0.005468 -0.001344 0.367083 -0.046718 -0.008367 9 C 0.338144 -0.037279 -0.037152 -0.046652 -0.000619 -0.000135 10 H -0.037279 0.005249 -0.002610 -0.005625 0.000157 0.000004 11 H -0.037152 -0.002610 -0.003292 0.004956 -0.000106 0.000003 12 C -0.046652 -0.005625 0.004956 0.002731 0.001427 -0.000024 13 C -0.000619 0.000157 -0.000106 0.001427 -0.000159 0.000010 14 H -0.000135 0.000004 0.000003 -0.000024 0.000010 0.000000 15 H 0.000212 0.000015 -0.000007 -0.000007 0.000006 0.000000 16 H -0.001778 0.004021 -0.000054 -0.000462 0.000217 0.000001 7 8 9 10 11 12 1 C -0.012897 -0.059309 0.338144 -0.037279 -0.037152 -0.046652 2 H 0.007152 0.005468 -0.037279 0.005249 -0.002610 -0.005625 3 H 0.000180 -0.001344 -0.037152 -0.002610 -0.003292 0.004956 4 C -0.035092 0.367083 -0.046652 -0.005625 0.004956 0.002731 5 C 0.368445 -0.046718 -0.000619 0.000157 -0.000106 0.001427 6 H -0.044167 -0.008367 -0.000135 0.000004 0.000003 -0.000024 7 H 0.577622 0.006195 0.000212 0.000015 -0.000007 -0.000007 8 H 0.006195 0.613543 -0.001778 0.004021 -0.000054 -0.000462 9 C 0.000212 -0.001778 5.065654 0.367762 0.361410 0.398243 10 H 0.000015 0.004021 0.367762 0.598432 -0.034721 -0.039787 11 H -0.000007 -0.000054 0.361410 -0.034721 0.603588 -0.035539 12 C -0.000007 -0.000462 0.398243 -0.039787 -0.035539 4.751690 13 C 0.000006 0.000217 -0.032975 -0.006549 0.000281 0.686463 14 H 0.000000 0.000001 0.005052 0.000050 -0.000210 -0.023774 15 H 0.000000 0.000016 -0.012897 0.007152 0.000180 -0.035092 16 H 0.000016 0.000039 -0.059309 0.005468 -0.001344 0.367083 13 14 15 16 1 C -0.000619 -0.000135 0.000212 -0.001778 2 H 0.000157 0.000004 0.000015 0.004021 3 H -0.000106 0.000003 -0.000007 -0.000054 4 C 0.001427 -0.000024 -0.000007 -0.000462 5 C -0.000159 0.000010 0.000006 0.000217 6 H 0.000010 0.000000 0.000000 0.000001 7 H 0.000006 0.000000 0.000000 0.000016 8 H 0.000217 0.000001 0.000016 0.000039 9 C -0.032975 0.005052 -0.012897 -0.059309 10 H -0.006549 0.000050 0.007152 0.005468 11 H 0.000281 -0.000210 0.000180 -0.001344 12 C 0.686463 -0.023774 -0.035092 0.367083 13 C 5.006062 0.364654 0.368445 -0.046718 14 H 0.364654 0.569650 -0.044167 -0.008367 15 H 0.368445 -0.044167 0.577622 0.006195 16 H -0.046718 -0.008367 0.006195 0.613543 Mulliken atomic charges: 1 1 C -0.307682 2 H 0.138263 3 H 0.144618 4 C -0.025632 5 C -0.340597 6 H 0.137254 7 H 0.132328 8 H 0.121447 9 C -0.307682 10 H 0.138263 11 H 0.144618 12 C -0.025632 13 C -0.340597 14 H 0.137254 15 H 0.132328 16 H 0.121447 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024801 4 C 0.095816 5 C -0.071015 9 C -0.024801 12 C 0.095816 13 C -0.071015 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.129556 2 H -0.041150 3 H -0.067320 4 C 0.048842 5 C -0.093408 6 H 0.017744 7 H 0.016723 8 H -0.010986 9 C 0.129556 10 H -0.041150 11 H -0.067320 12 C 0.048842 13 C -0.093408 14 H 0.017744 15 H 0.016723 16 H -0.010986 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.021085 2 H 0.000000 3 H 0.000000 4 C 0.037856 5 C -0.058941 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.021085 10 H 0.000000 11 H 0.000000 12 C 0.037856 13 C -0.058941 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 754.6588 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4392 Z= 0.0000 Tot= 0.4392 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4154 YY= -37.5886 ZZ= -35.8816 XY= 0.0000 XZ= 0.3398 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4536 YY= 0.3733 ZZ= 2.0803 XY= 0.0000 XZ= 0.3398 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.7019 ZZZ= 0.0000 XYY= 0.0000 XXY= -6.9596 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.6394 YYZ= 0.0000 XYZ= 0.5200 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -724.3993 YYYY= -247.1967 ZZZZ= -99.6401 XXXY= 0.0000 XXXZ= 5.0335 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.0624 ZZZY= 0.0000 XXYY= -141.9772 XXZZ= -125.5016 YYZZ= -59.5025 XXYZ= 0.0000 YYXZ= -3.9642 ZZXY= 0.0000 N-N= 2.166282912835D+02 E-N=-9.752867046826D+02 KE= 2.322192745103D+02 Exact polarizability: 62.573 0.000 63.768 7.766 0.000 57.982 Approx polarizability: 78.038 0.000 92.296 15.870 0.000 87.427 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -18.7188 -14.3587 -11.3580 -0.0011 -0.0010 -0.0008 Low frequencies --- 63.2431 97.1388 103.6067 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 63.2347 97.1370 103.5875 Red. masses -- 2.6849 2.1977 2.0231 Frc consts -- 0.0063 0.0122 0.0128 IR Inten -- 0.0211 0.0323 0.0175 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.01 0.02 0.06 -0.03 -0.02 -0.07 0.10 2 1 0.02 0.00 -0.02 0.00 0.07 -0.03 -0.15 -0.22 0.12 3 1 -0.01 -0.07 -0.06 -0.05 0.10 -0.02 0.00 0.01 0.29 4 6 0.01 -0.07 0.03 0.12 0.12 -0.02 0.12 0.07 0.00 5 6 0.23 0.12 0.03 -0.13 -0.03 0.05 0.09 -0.01 -0.07 6 1 0.24 0.11 0.06 -0.07 -0.01 0.07 0.20 0.12 -0.16 7 1 0.41 0.29 -0.01 -0.39 -0.19 0.10 -0.06 -0.21 -0.04 8 1 -0.16 -0.24 0.06 0.37 0.28 -0.07 0.28 0.27 -0.04 9 6 0.00 -0.05 0.01 0.02 -0.06 -0.03 0.02 -0.07 -0.10 10 1 -0.02 0.00 0.02 0.00 -0.07 -0.03 0.15 -0.22 -0.12 11 1 0.01 -0.07 0.06 -0.05 -0.10 -0.02 0.00 0.01 -0.29 12 6 -0.01 -0.07 -0.03 0.12 -0.12 -0.02 -0.12 0.07 0.00 13 6 -0.23 0.12 -0.03 -0.13 0.03 0.05 -0.09 -0.01 0.07 14 1 -0.24 0.11 -0.06 -0.07 0.01 0.07 -0.20 0.12 0.16 15 1 -0.41 0.29 0.01 -0.39 0.19 0.10 0.06 -0.21 0.04 16 1 0.16 -0.24 -0.06 0.37 -0.28 -0.07 -0.28 0.27 0.04 4 5 6 A A A Frequencies -- 261.6008 344.3279 422.2297 Red. masses -- 2.1244 1.7079 2.1042 Frc consts -- 0.0857 0.1193 0.2210 IR Inten -- 0.1219 1.9636 0.3741 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.14 0.07 0.13 0.01 0.04 0.10 -0.04 2 1 -0.21 -0.07 0.16 0.17 0.33 -0.01 0.10 0.37 -0.05 3 1 0.10 0.03 0.27 -0.07 0.10 -0.21 -0.02 0.02 -0.29 4 6 -0.13 0.00 0.10 -0.02 0.06 0.06 0.07 0.01 0.12 5 6 -0.01 -0.02 -0.06 -0.03 -0.02 -0.04 0.08 -0.11 -0.03 6 1 -0.17 -0.04 -0.19 -0.30 -0.14 -0.12 -0.05 -0.06 -0.23 7 1 0.26 -0.03 -0.10 0.24 0.02 -0.08 0.21 -0.31 -0.03 8 1 -0.36 -0.04 0.13 -0.27 -0.05 0.09 0.07 0.02 0.11 9 6 0.03 0.03 -0.14 0.07 -0.13 0.01 -0.04 0.10 0.04 10 1 0.21 -0.07 -0.16 0.17 -0.33 -0.01 -0.10 0.37 0.05 11 1 -0.10 0.03 -0.27 -0.07 -0.10 -0.21 0.02 0.02 0.29 12 6 0.13 0.00 -0.10 -0.02 -0.06 0.06 -0.07 0.01 -0.12 13 6 0.01 -0.02 0.06 -0.03 0.02 -0.04 -0.08 -0.11 0.03 14 1 0.17 -0.04 0.19 -0.30 0.14 -0.12 0.05 -0.06 0.23 15 1 -0.26 -0.03 0.10 0.24 -0.02 -0.08 -0.21 -0.31 0.03 16 1 0.36 -0.04 -0.13 -0.27 0.05 0.09 -0.07 0.02 -0.11 7 8 9 A A A Frequencies -- 437.5732 623.3614 662.4375 Red. masses -- 1.9885 1.4758 1.3957 Frc consts -- 0.2243 0.3379 0.3608 IR Inten -- 0.0657 5.9226 9.0281 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 0.05 -0.04 -0.01 -0.01 -0.07 0.00 -0.04 2 1 0.15 -0.23 0.04 0.00 0.13 -0.02 -0.29 -0.22 0.00 3 1 0.11 0.06 0.22 0.05 -0.11 -0.16 -0.05 0.12 0.26 4 6 -0.02 0.02 -0.11 -0.12 -0.05 0.04 0.09 0.04 0.00 5 6 -0.08 0.09 0.03 0.00 0.03 -0.01 0.01 -0.04 0.01 6 1 -0.17 -0.10 0.26 0.37 0.33 -0.13 -0.30 -0.24 0.02 7 1 -0.06 0.39 0.01 -0.24 -0.21 0.04 0.27 0.06 -0.02 8 1 -0.19 -0.10 -0.08 0.16 0.18 -0.01 -0.08 -0.18 0.04 9 6 0.11 0.01 0.05 0.04 -0.01 0.01 -0.07 0.00 -0.04 10 1 0.15 0.23 0.04 0.00 0.13 0.02 -0.29 0.22 0.00 11 1 0.11 -0.06 0.22 -0.05 -0.11 0.16 -0.05 -0.12 0.26 12 6 -0.02 -0.02 -0.11 0.12 -0.05 -0.04 0.09 -0.04 0.00 13 6 -0.08 -0.09 0.03 0.00 0.03 0.01 0.01 0.04 0.01 14 1 -0.17 0.10 0.26 -0.37 0.33 0.13 -0.30 0.24 0.02 15 1 -0.06 -0.39 0.01 0.24 -0.21 -0.04 0.27 -0.06 -0.02 16 1 -0.19 0.10 -0.08 -0.16 0.18 0.01 -0.08 0.18 0.04 10 11 12 A A A Frequencies -- 833.6897 878.1889 936.4293 Red. masses -- 2.2811 1.7655 1.3437 Frc consts -- 0.9341 0.8022 0.6942 IR Inten -- 0.0793 1.1109 52.0722 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.17 0.02 -0.09 0.00 0.10 0.00 -0.02 0.00 2 1 -0.01 -0.16 0.04 0.19 0.25 0.05 0.01 0.00 0.00 3 1 0.39 0.15 0.31 -0.31 -0.02 -0.20 0.02 -0.03 -0.02 4 6 -0.01 -0.10 -0.06 0.07 -0.03 -0.08 -0.03 -0.01 0.01 5 6 0.05 -0.06 0.00 0.04 -0.06 -0.02 0.09 0.08 -0.01 6 1 0.28 -0.02 0.16 0.05 -0.25 0.30 -0.42 -0.28 0.05 7 1 -0.13 0.03 0.02 -0.11 0.22 -0.02 -0.37 -0.29 0.07 8 1 0.10 -0.06 -0.08 -0.05 0.00 -0.07 0.01 0.01 0.00 9 6 -0.09 0.17 -0.02 -0.09 0.00 0.10 0.00 0.02 0.00 10 1 0.01 -0.16 -0.04 0.19 -0.25 0.05 0.01 0.00 0.00 11 1 -0.39 0.15 -0.31 -0.31 0.02 -0.20 0.02 0.03 -0.02 12 6 0.01 -0.10 0.06 0.07 0.03 -0.08 -0.03 0.01 0.01 13 6 -0.05 -0.06 0.00 0.04 0.06 -0.02 0.09 -0.08 -0.01 14 1 -0.28 -0.02 -0.16 0.05 0.25 0.30 -0.42 0.28 0.05 15 1 0.13 0.03 -0.02 -0.11 -0.22 -0.02 -0.37 0.29 0.07 16 1 -0.10 -0.06 0.08 -0.05 0.00 -0.07 0.01 -0.01 0.00 13 14 15 A A A Frequencies -- 937.8637 949.3068 992.6604 Red. masses -- 1.3532 1.2887 1.8899 Frc consts -- 0.7013 0.6842 1.0972 IR Inten -- 21.2747 3.7862 1.0379 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.02 0.01 -0.09 -0.02 -0.17 0.01 2 1 0.00 -0.03 -0.01 -0.01 -0.32 -0.09 0.26 0.06 -0.04 3 1 -0.01 0.02 0.02 0.05 0.10 0.20 0.01 -0.30 -0.29 4 6 0.03 0.02 0.00 -0.02 0.00 0.01 0.04 0.07 0.01 5 6 -0.10 -0.07 0.02 -0.01 0.04 0.05 -0.05 0.04 0.02 6 1 0.38 0.31 -0.10 -0.18 0.13 -0.28 -0.28 0.02 -0.17 7 1 0.41 0.25 -0.06 0.15 -0.31 0.04 0.29 0.04 -0.03 8 1 0.00 -0.04 0.01 0.16 -0.23 0.01 0.11 0.06 0.01 9 6 0.00 0.00 0.01 0.02 0.01 0.09 -0.02 0.17 0.01 10 1 0.00 -0.03 0.01 0.01 -0.32 0.09 0.26 -0.06 -0.04 11 1 0.01 0.02 -0.02 -0.05 0.10 -0.20 0.01 0.30 -0.29 12 6 -0.03 0.02 0.00 0.02 0.00 -0.01 0.04 -0.07 0.01 13 6 0.10 -0.07 -0.02 0.01 0.04 -0.05 -0.05 -0.04 0.02 14 1 -0.38 0.31 0.10 0.18 0.13 0.28 -0.28 -0.02 -0.17 15 1 -0.41 0.25 0.06 -0.15 -0.31 -0.04 0.29 -0.04 -0.03 16 1 0.00 -0.04 -0.01 -0.16 -0.23 -0.01 0.11 -0.06 0.01 16 17 18 A A A Frequencies -- 1032.3741 1032.5580 1042.8977 Red. masses -- 1.4627 1.1242 1.6645 Frc consts -- 0.9185 0.7062 1.0666 IR Inten -- 5.2288 9.1478 0.6671 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.04 -0.03 0.01 0.01 -0.01 0.14 -0.05 0.04 2 1 -0.17 0.04 -0.02 -0.17 0.04 0.02 0.27 -0.03 0.02 3 1 -0.20 0.12 0.07 0.10 -0.03 0.00 0.18 -0.10 -0.04 4 6 0.05 0.02 -0.02 -0.05 -0.03 0.03 0.03 0.05 0.01 5 6 0.02 -0.03 -0.01 0.01 -0.01 -0.02 -0.02 0.03 0.01 6 1 0.22 0.05 0.05 -0.11 -0.18 0.13 0.09 0.19 -0.12 7 1 -0.26 -0.15 0.04 0.16 0.28 -0.06 -0.20 -0.20 0.05 8 1 -0.37 -0.33 0.05 0.33 0.41 -0.06 -0.40 -0.21 0.09 9 6 0.12 0.04 0.03 0.01 -0.01 -0.01 -0.14 -0.05 -0.04 10 1 0.17 0.04 0.02 -0.17 -0.04 0.02 -0.27 -0.03 -0.02 11 1 0.20 0.12 -0.07 0.10 0.03 0.00 -0.18 -0.10 0.04 12 6 -0.05 0.02 0.02 -0.05 0.03 0.03 -0.03 0.05 -0.01 13 6 -0.02 -0.03 0.01 0.01 0.01 -0.02 0.02 0.03 -0.01 14 1 -0.22 0.05 -0.05 -0.11 0.18 0.13 -0.09 0.19 0.12 15 1 0.26 -0.15 -0.04 0.16 -0.28 -0.06 0.20 -0.20 -0.05 16 1 0.37 -0.33 -0.05 0.33 -0.41 -0.06 0.40 -0.21 -0.09 19 20 21 A A A Frequencies -- 1061.8219 1203.7520 1252.2916 Red. masses -- 1.3225 2.1088 1.1750 Frc consts -- 0.8785 1.8003 1.0857 IR Inten -- 12.4170 0.0342 0.0077 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.03 0.02 -0.03 -0.15 -0.07 0.00 -0.02 2 1 0.26 -0.11 -0.01 0.00 -0.36 -0.14 -0.18 0.07 0.00 3 1 -0.24 0.17 0.06 0.13 0.03 0.12 0.58 -0.32 -0.11 4 6 -0.03 -0.06 -0.06 -0.02 0.07 0.13 0.04 0.02 -0.01 5 6 0.00 0.02 0.04 0.02 -0.04 -0.05 -0.01 0.01 0.00 6 1 -0.14 0.05 -0.16 0.13 -0.13 0.20 -0.07 -0.01 -0.03 7 1 0.24 -0.15 0.02 -0.17 0.21 -0.04 0.02 0.03 -0.01 8 1 0.40 -0.12 -0.10 -0.18 0.26 0.13 -0.03 -0.04 0.00 9 6 -0.01 -0.06 0.03 -0.02 -0.03 0.15 0.07 0.00 0.02 10 1 0.26 0.11 -0.01 0.00 -0.36 0.14 0.18 0.07 0.00 11 1 -0.24 -0.17 0.06 -0.13 0.03 -0.12 -0.58 -0.32 0.11 12 6 -0.03 0.06 -0.06 0.02 0.07 -0.13 -0.04 0.02 0.01 13 6 0.00 -0.02 0.04 -0.02 -0.04 0.05 0.01 0.01 0.00 14 1 -0.14 -0.05 -0.16 -0.13 -0.13 -0.20 0.07 -0.01 0.03 15 1 0.24 0.15 0.02 0.17 0.21 0.04 -0.02 0.03 0.01 16 1 0.40 0.12 -0.10 0.18 0.26 -0.13 0.03 -0.04 0.00 22 23 24 A A A Frequencies -- 1259.9303 1335.4017 1335.6614 Red. masses -- 1.3937 1.2071 1.2621 Frc consts -- 1.3035 1.2683 1.3266 IR Inten -- 2.5681 3.0032 0.1993 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.06 -0.02 0.02 0.02 0.00 0.00 -0.03 2 1 0.48 -0.37 -0.13 -0.02 0.08 0.03 -0.07 0.00 -0.01 3 1 -0.13 0.09 0.05 0.19 -0.09 0.00 0.01 0.02 0.02 4 6 -0.03 0.05 0.09 0.01 0.01 0.05 0.00 -0.01 -0.06 5 6 0.02 -0.03 -0.04 -0.02 0.02 -0.07 0.02 -0.01 0.08 6 1 0.10 -0.10 0.15 -0.01 0.00 -0.02 0.00 0.01 0.01 7 1 -0.09 0.12 -0.03 -0.16 0.21 -0.07 0.18 -0.24 0.07 8 1 0.01 0.04 0.08 0.35 -0.48 0.06 -0.37 0.49 -0.08 9 6 -0.02 0.01 -0.06 -0.02 -0.02 0.02 0.00 0.00 0.03 10 1 0.48 0.37 -0.13 -0.02 -0.08 0.03 0.07 0.00 0.01 11 1 -0.13 -0.09 0.05 0.19 0.09 0.00 -0.01 0.02 -0.02 12 6 -0.03 -0.05 0.09 0.01 -0.01 0.05 0.00 -0.01 0.06 13 6 0.02 0.03 -0.04 -0.02 -0.02 -0.07 -0.02 -0.01 -0.08 14 1 0.10 0.10 0.15 -0.01 0.00 -0.02 0.00 0.01 -0.01 15 1 -0.09 -0.12 -0.03 -0.16 -0.21 -0.07 -0.18 -0.24 -0.07 16 1 0.01 -0.04 0.08 0.35 0.48 0.06 0.37 0.49 0.08 25 26 27 A A A Frequencies -- 1365.4264 1380.9010 1473.1742 Red. masses -- 1.3126 1.3715 1.1702 Frc consts -- 1.4419 1.5409 1.4963 IR Inten -- 1.2674 6.7482 0.8484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 0.05 0.08 -0.08 -0.02 0.03 0.00 0.01 2 1 0.63 -0.18 -0.06 -0.22 0.08 0.03 -0.20 -0.11 0.03 3 1 0.07 -0.07 -0.01 -0.56 0.22 0.02 -0.02 -0.07 -0.19 4 6 -0.01 0.03 -0.01 0.00 -0.02 0.04 -0.04 0.06 -0.01 5 6 0.01 -0.02 0.01 -0.01 0.01 -0.02 -0.01 0.01 -0.02 6 1 0.04 -0.08 0.13 -0.03 0.05 -0.10 0.18 -0.14 0.39 7 1 0.09 -0.08 0.01 -0.13 0.15 -0.02 0.23 -0.33 -0.02 8 1 0.01 0.02 -0.01 0.06 -0.06 0.05 0.09 -0.15 -0.01 9 6 0.10 0.02 -0.05 0.08 0.08 -0.02 -0.03 0.00 -0.01 10 1 -0.63 -0.18 0.06 -0.22 -0.08 0.03 0.20 -0.11 -0.03 11 1 -0.07 -0.07 0.01 -0.56 -0.22 0.02 0.02 -0.07 0.19 12 6 0.01 0.03 0.01 0.00 0.02 0.04 0.04 0.06 0.01 13 6 -0.01 -0.02 -0.01 -0.01 -0.01 -0.02 0.01 0.01 0.02 14 1 -0.04 -0.08 -0.13 -0.03 -0.05 -0.10 -0.18 -0.14 -0.39 15 1 -0.09 -0.08 -0.01 -0.13 -0.15 -0.02 -0.23 -0.33 0.02 16 1 -0.01 0.02 0.01 0.06 0.06 0.05 -0.09 -0.15 0.01 28 29 30 A A A Frequencies -- 1478.0893 1505.0788 1515.6072 Red. masses -- 1.2006 1.0990 1.1243 Frc consts -- 1.5454 1.4668 1.5216 IR Inten -- 1.6173 10.4655 0.1553 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.01 -0.02 -0.05 -0.03 0.00 -0.06 -0.04 2 1 0.14 0.01 -0.03 0.19 0.46 -0.06 0.11 0.46 -0.05 3 1 0.09 0.02 0.10 0.08 0.13 0.46 0.12 0.10 0.44 4 6 0.05 -0.06 0.01 -0.01 0.01 0.00 -0.02 0.02 0.00 5 6 0.01 -0.01 0.03 0.00 0.00 0.00 -0.01 0.01 -0.01 6 1 -0.19 0.15 -0.42 0.03 -0.03 0.07 0.06 -0.05 0.15 7 1 -0.24 0.34 0.02 0.05 -0.06 0.00 0.09 -0.11 -0.02 8 1 -0.11 0.17 0.00 0.02 0.00 -0.01 0.05 -0.04 0.00 9 6 -0.03 -0.02 -0.01 -0.02 0.05 -0.03 0.00 -0.06 0.04 10 1 0.14 -0.01 -0.03 0.19 -0.46 -0.06 -0.11 0.46 0.05 11 1 0.09 -0.02 0.10 0.08 -0.13 0.46 -0.12 0.10 -0.44 12 6 0.05 0.06 0.01 -0.01 -0.01 0.00 0.02 0.02 0.00 13 6 0.01 0.01 0.03 0.00 0.00 0.00 0.01 0.01 0.01 14 1 -0.19 -0.15 -0.42 0.03 0.03 0.07 -0.06 -0.05 -0.15 15 1 -0.24 -0.34 0.02 0.05 0.06 0.00 -0.09 -0.11 0.02 16 1 -0.11 -0.17 0.00 0.02 0.00 -0.01 -0.05 -0.04 0.00 31 32 33 A A A Frequencies -- 1734.7216 1734.7512 3013.7503 Red. masses -- 4.5284 4.4804 1.0640 Frc consts -- 8.0288 7.9441 5.6937 IR Inten -- 7.1261 6.7486 14.8849 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.01 -0.03 0.03 -0.01 -0.02 -0.04 0.00 2 1 -0.07 0.11 0.01 0.09 -0.08 -0.02 0.04 -0.01 0.27 3 1 0.06 -0.06 -0.01 -0.04 0.05 0.05 0.24 0.55 -0.24 4 6 -0.17 0.22 -0.10 0.17 -0.21 0.10 0.00 0.00 0.00 5 6 0.15 -0.18 0.12 -0.15 0.18 -0.12 0.00 0.00 0.00 6 1 -0.02 -0.05 -0.31 0.02 0.05 0.32 0.00 0.00 0.00 7 1 -0.17 0.27 0.17 0.17 -0.27 -0.17 0.00 0.00 -0.01 8 1 0.14 -0.22 -0.13 -0.14 0.23 0.12 0.00 0.00 0.00 9 6 -0.02 -0.04 -0.01 -0.03 -0.03 -0.01 -0.02 0.04 0.00 10 1 0.07 0.11 -0.01 0.09 0.08 -0.02 0.04 0.01 0.27 11 1 -0.06 -0.06 0.01 -0.04 -0.05 0.05 0.24 -0.55 -0.24 12 6 0.17 0.22 0.10 0.17 0.21 0.10 0.00 0.00 0.00 13 6 -0.15 -0.18 -0.12 -0.15 -0.18 -0.12 0.00 0.00 0.00 14 1 0.02 -0.05 0.31 0.02 -0.05 0.32 0.00 0.00 0.00 15 1 0.17 0.27 -0.17 0.17 0.27 -0.17 0.00 0.00 -0.01 16 1 -0.14 -0.22 0.13 -0.14 -0.23 0.12 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3025.0820 3058.5251 3073.5554 Red. masses -- 1.0631 1.0992 1.0975 Frc consts -- 5.7322 6.0584 6.1087 IR Inten -- 62.3302 5.3985 36.2485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.01 0.00 0.02 -0.06 0.00 0.02 -0.06 2 1 0.05 -0.01 0.34 0.09 0.01 0.61 0.10 0.00 0.64 3 1 0.23 0.52 -0.23 -0.13 -0.29 0.11 -0.10 -0.23 0.09 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 7 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 8 1 0.00 0.00 0.01 -0.01 -0.01 -0.05 -0.01 -0.01 -0.10 9 6 0.02 -0.04 0.01 0.00 0.02 0.06 0.00 -0.02 -0.06 10 1 -0.05 -0.01 -0.34 -0.09 0.01 -0.61 0.10 0.00 0.64 11 1 -0.23 0.52 0.23 0.13 -0.29 -0.11 -0.10 0.23 0.09 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 15 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 16 1 0.00 0.00 -0.01 0.01 -0.01 0.05 -0.01 0.01 -0.10 37 38 39 A A A Frequencies -- 3133.7995 3135.2202 3155.4501 Red. masses -- 1.0835 1.0841 1.0657 Frc consts -- 6.2693 6.2786 6.2518 IR Inten -- 0.0980 52.6732 9.0004 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 0.00 2 1 0.00 0.00 0.04 0.02 0.00 0.09 0.00 0.00 0.00 3 1 -0.01 -0.03 0.01 -0.01 -0.03 0.01 0.00 0.01 0.00 4 6 -0.01 0.00 -0.06 -0.01 0.00 -0.06 0.01 0.00 0.01 5 6 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.03 0.03 -0.03 6 1 0.07 -0.12 -0.08 0.07 -0.12 -0.08 0.19 -0.31 -0.20 7 1 0.01 0.01 0.09 0.01 0.01 0.08 0.07 0.04 0.55 8 1 0.07 0.07 0.67 0.07 0.07 0.67 -0.02 -0.01 -0.15 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 -0.04 0.02 0.00 0.09 0.00 0.00 0.00 11 1 0.01 -0.03 -0.01 -0.01 0.03 0.01 0.00 -0.01 0.00 12 6 0.01 0.00 0.06 -0.01 0.00 -0.06 0.01 0.00 0.01 13 6 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.03 -0.03 -0.03 14 1 -0.07 -0.12 0.08 0.07 0.12 -0.08 0.19 0.31 -0.20 15 1 -0.01 0.01 -0.09 0.01 -0.01 0.08 0.07 -0.04 0.55 16 1 -0.07 0.07 -0.67 0.07 -0.07 0.67 -0.02 0.01 -0.15 40 41 42 A A A Frequencies -- 3155.7350 3233.5098 3233.7333 Red. masses -- 1.0662 1.1155 1.1155 Frc consts -- 6.2561 6.8718 6.8728 IR Inten -- 4.1144 10.2421 32.5948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 3 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 5 6 -0.03 0.03 -0.03 0.02 -0.04 -0.06 -0.02 0.04 0.06 6 1 0.19 -0.30 -0.20 -0.26 0.42 0.26 0.26 -0.42 -0.26 7 1 0.07 0.04 0.55 0.06 0.02 0.42 -0.06 -0.02 -0.42 8 1 -0.02 -0.02 -0.16 0.01 0.01 0.07 -0.01 -0.01 -0.08 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 11 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 13 6 0.03 0.03 0.03 -0.02 -0.04 0.06 -0.02 -0.04 0.06 14 1 -0.19 -0.30 0.20 0.26 0.42 -0.26 0.26 0.42 -0.26 15 1 -0.07 0.04 -0.55 -0.06 0.02 -0.42 -0.06 0.02 -0.42 16 1 0.02 -0.02 0.16 -0.01 0.01 -0.07 -0.01 0.01 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 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 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 309.75157 865.413281045.65227 X 0.99996 0.00000 0.00875 Y 0.00000 1.00000 0.00000 Z -0.00875 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27962 0.10008 0.08283 Rotational constants (GHZ): 5.82642 2.08541 1.72595 Zero-point vibrational energy 373871.5 (Joules/Mol) 89.35742 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 90.98 139.76 149.04 376.38 495.41 (Kelvin) 607.49 629.57 896.88 953.10 1199.49 1263.52 1347.31 1349.37 1365.84 1428.22 1485.35 1485.62 1500.50 1527.72 1731.93 1801.77 1812.76 1921.34 1921.72 1964.54 1986.81 2119.57 2126.64 2165.47 2180.62 2495.87 2495.92 4336.11 4352.41 4400.53 4422.16 4508.83 4510.88 4539.98 4540.39 4652.29 4652.62 Zero-point correction= 0.142400 (Hartree/Particle) Thermal correction to Energy= 0.149718 Thermal correction to Enthalpy= 0.150662 Thermal correction to Gibbs Free Energy= 0.110661 Sum of electronic and zero-point Energies= -234.468285 Sum of electronic and thermal Energies= -234.460967 Sum of electronic and thermal Enthalpies= -234.460023 Sum of electronic and thermal Free Energies= -234.500024 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.949 25.454 84.189 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.130 Vibrational 92.172 19.492 17.929 Vibration 1 0.597 1.972 4.354 Vibration 2 0.603 1.951 3.511 Vibration 3 0.605 1.946 3.386 Vibration 4 0.669 1.743 1.651 Vibration 5 0.723 1.587 1.192 Vibration 6 0.785 1.422 0.884 Vibration 7 0.798 1.388 0.834 Q Log10(Q) Ln(Q) Total Bot 0.125726D-50 -50.900574 -117.202904 Total V=0 0.397003D+15 14.598794 33.614964 Vib (Bot) 0.226971D-63 -63.644030 -146.545796 Vib (Bot) 1 0.326440D+01 0.513803 1.183074 Vib (Bot) 2 0.211392D+01 0.325089 0.748544 Vib (Bot) 3 0.197980D+01 0.296622 0.682998 Vib (Bot) 4 0.741888D+00 -0.129662 -0.298557 Vib (Bot) 5 0.537787D+00 -0.269390 -0.620294 Vib (Bot) 6 0.415153D+00 -0.381792 -0.879109 Vib (Bot) 7 0.395830D+00 -0.402491 -0.926771 Vib (V=0) 0.716700D+02 1.855338 4.272073 Vib (V=0) 1 0.380247D+01 0.580065 1.335650 Vib (V=0) 2 0.267225D+01 0.426877 0.982920 Vib (V=0) 3 0.254197D+01 0.405170 0.932938 Vib (V=0) 4 0.139465D+01 0.144465 0.332643 Vib (V=0) 5 0.123431D+01 0.091425 0.210514 Vib (V=0) 6 0.114989D+01 0.060655 0.139663 Vib (V=0) 7 0.113772D+01 0.056034 0.129022 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.189522D+06 5.277659 12.152258 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035112 0.000058504 0.000068410 2 1 0.000006219 0.000004863 0.000002340 3 1 -0.000033698 -0.000026790 0.000004607 4 6 -0.000051894 -0.000003479 -0.000112135 5 6 0.000027272 -0.000036200 0.000069920 6 1 0.000000584 0.000012788 -0.000007939 7 1 0.000010716 -0.000005177 -0.000004028 8 1 0.000015426 -0.000004506 0.000012123 9 6 0.000035120 0.000058500 -0.000068410 10 1 -0.000006220 0.000004862 -0.000002341 11 1 0.000033695 -0.000026790 -0.000004607 12 6 0.000051889 -0.000003474 0.000112131 13 6 -0.000027279 -0.000036202 -0.000069913 14 1 -0.000000582 0.000012789 0.000007937 15 1 -0.000010714 -0.000005177 0.000004026 16 1 -0.000015423 -0.000004510 -0.000012121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112135 RMS 0.000037798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069006 RMS 0.000020500 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 --- 0.00179 0.00214 0.00283 0.01839 0.01871 Eigenvalues --- 0.03116 0.03185 0.03847 0.03900 0.03999 Eigenvalues --- 0.04299 0.04458 0.04514 0.07765 0.08294 Eigenvalues --- 0.10552 0.10788 0.10928 0.11272 0.11502 Eigenvalues --- 0.11808 0.13248 0.13744 0.16058 0.16891 Eigenvalues --- 0.18648 0.20320 0.26919 0.30989 0.31014 Eigenvalues --- 0.32664 0.32704 0.33561 0.33948 0.34946 Eigenvalues --- 0.34950 0.35861 0.35869 0.36361 0.36369 Eigenvalues --- 0.64318 0.64413 Angle between quadratic step and forces= 73.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00101457 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07518 0.00000 0.00000 -0.00001 -0.00001 2.07517 R2 2.07954 -0.00004 0.00000 -0.00010 -0.00010 2.07944 R3 2.84286 0.00005 0.00000 0.00018 0.00018 2.84304 R4 2.92593 -0.00005 0.00000 -0.00022 -0.00022 2.92570 R5 2.51905 0.00007 0.00000 0.00012 0.00012 2.51917 R6 2.06351 -0.00001 0.00000 -0.00006 -0.00006 2.06346 R7 2.05374 -0.00001 0.00000 -0.00001 -0.00001 2.05374 R8 2.05691 0.00000 0.00000 -0.00002 -0.00002 2.05688 R9 2.07518 0.00000 0.00000 -0.00001 -0.00001 2.07517 R10 2.07954 -0.00004 0.00000 -0.00010 -0.00010 2.07944 R11 2.84286 0.00005 0.00000 0.00018 0.00018 2.84304 R12 2.51905 0.00007 0.00000 0.00012 0.00012 2.51917 R13 2.06351 -0.00001 0.00000 -0.00006 -0.00006 2.06346 R14 2.05374 -0.00001 0.00000 -0.00001 -0.00001 2.05374 R15 2.05691 0.00000 0.00000 -0.00002 -0.00002 2.05688 A1 1.85856 0.00000 0.00000 0.00003 0.00003 1.85860 A2 1.91446 0.00000 0.00000 0.00003 0.00003 1.91449 A3 1.91368 0.00001 0.00000 0.00018 0.00018 1.91385 A4 1.90774 0.00001 0.00000 -0.00003 -0.00003 1.90770 A5 1.88171 -0.00002 0.00000 -0.00021 -0.00021 1.88149 A6 1.98331 -0.00001 0.00000 0.00000 0.00000 1.98331 A7 2.18892 -0.00003 0.00000 -0.00016 -0.00016 2.18877 A8 2.01754 0.00003 0.00000 0.00019 0.00019 2.01772 A9 2.07673 0.00000 0.00000 -0.00003 -0.00003 2.07670 A10 2.12690 -0.00002 0.00000 -0.00018 -0.00018 2.12671 A11 2.12355 0.00002 0.00000 0.00017 0.00017 2.12372 A12 2.03273 0.00000 0.00000 0.00001 0.00001 2.03275 A13 1.91368 0.00001 0.00000 0.00018 0.00018 1.91385 A14 1.88171 -0.00002 0.00000 -0.00021 -0.00021 1.88149 A15 1.98331 -0.00001 0.00000 0.00000 0.00000 1.98331 A16 1.85856 0.00000 0.00000 0.00003 0.00003 1.85860 A17 1.91446 0.00000 0.00000 0.00003 0.00003 1.91449 A18 1.90774 0.00001 0.00000 -0.00003 -0.00003 1.90770 A19 2.18892 -0.00003 0.00000 -0.00016 -0.00016 2.18877 A20 2.01754 0.00003 0.00000 0.00019 0.00019 2.01772 A21 2.07673 0.00000 0.00000 -0.00003 -0.00003 2.07670 A22 2.12690 -0.00002 0.00000 -0.00018 -0.00018 2.12671 A23 2.12355 0.00002 0.00000 0.00017 0.00017 2.12372 A24 2.03273 0.00000 0.00000 0.00001 0.00001 2.03275 D1 -0.01964 0.00000 0.00000 -0.00099 -0.00099 -0.02063 D2 3.12234 0.00000 0.00000 -0.00057 -0.00057 3.12177 D3 2.01205 0.00001 0.00000 -0.00095 -0.00095 2.01111 D4 -1.12914 0.00001 0.00000 -0.00053 -0.00053 -1.12967 D5 -2.16848 -0.00002 0.00000 -0.00124 -0.00124 -2.16973 D6 0.97350 -0.00001 0.00000 -0.00082 -0.00082 0.97268 D7 3.12205 -0.00001 0.00000 -0.00036 -0.00036 3.12169 D8 1.10539 0.00000 0.00000 -0.00038 -0.00038 1.10502 D9 -1.01186 0.00000 0.00000 -0.00018 -0.00018 -1.01205 D10 1.10539 0.00000 0.00000 -0.00038 -0.00038 1.10502 D11 -0.91127 0.00000 0.00000 -0.00039 -0.00039 -0.91166 D12 -3.02852 0.00000 0.00000 -0.00020 -0.00020 -3.02873 D13 -1.01186 0.00000 0.00000 -0.00018 -0.00018 -1.01205 D14 -3.02852 0.00000 0.00000 -0.00020 -0.00020 -3.02873 D15 1.13740 0.00001 0.00000 -0.00001 -0.00001 1.13740 D16 -3.13495 0.00001 0.00000 0.00044 0.00044 -3.13451 D17 0.00605 0.00000 0.00000 0.00016 0.00016 0.00621 D18 0.00623 0.00000 0.00000 0.00001 0.00001 0.00624 D19 -3.13595 -0.00001 0.00000 -0.00027 -0.00027 -3.13622 D20 -2.16848 -0.00002 0.00000 -0.00124 -0.00124 -2.16973 D21 0.97350 -0.00001 0.00000 -0.00083 -0.00083 0.97268 D22 -0.01964 0.00000 0.00000 -0.00099 -0.00099 -0.02063 D23 3.12235 0.00000 0.00000 -0.00057 -0.00057 3.12177 D24 2.01205 0.00001 0.00000 -0.00095 -0.00095 2.01111 D25 -1.12914 0.00001 0.00000 -0.00053 -0.00053 -1.12967 D26 -3.13495 0.00001 0.00000 0.00044 0.00044 -3.13451 D27 0.00605 0.00000 0.00000 0.00016 0.00016 0.00621 D28 0.00623 0.00000 0.00000 0.00001 0.00001 0.00624 D29 -3.13595 -0.00001 0.00000 -0.00027 -0.00027 -3.13622 Item Value Threshold Converged? 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0003512,-0.00005850,0.00006841,0.00000622,-0.00000486,0.00000234,-0.00 003370,0.00002679,0.00000461,-0.00005189,0.00000347,-0.00011213,0.0000 2728,0.00003620,0.00006991,0.00000058,-0.00001279,-0.00000794,0.000010 71,0.00000518,-0.00000403,0.00001542,0.00000451,0.00001212|||@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 7 minutes 18.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 09 16:42:58 2011.