Entering Link 1 = C:\G03W\l1.exe PID= 2404. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 16-Feb-2011 ****************************************** %chk=H:\Comp. Labs Deuce\Mod 3\chair_TS_RCE_part2.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------- # opt=(ts,modredundant,noeigen) hf/3-21g geom=connectivity ---------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ Chair TS RCE Part2 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 2 B5 1 A4 3 D3 0 H 6 B6 2 A5 1 D4 0 H 6 B7 2 A6 1 D5 0 C 6 B8 2 A7 1 D6 0 C 9 B9 6 A8 2 D7 0 H 9 B10 6 A9 2 D8 0 H 9 B11 6 A10 2 D9 0 H 10 B12 9 A11 6 D10 0 C 10 B13 9 A12 6 D11 0 H 14 B14 10 A13 9 D12 0 H 14 B15 10 A14 9 D13 0 Variables: B1 1.3844 B2 1.073 B3 1.07424 B4 1.07601 B5 1.37751 B6 1.0741 B7 1.07268 B8 2.22003 B9 1.37753 B10 1.07269 B11 1.0741 B12 1.076 B13 1.3844 B14 1.07422 B15 1.07302 A1 119.65768 A2 119.94644 A3 118.03492 A4 122.04939 A5 120.20901 A6 119.96206 A7 99.37531 A8 99.37532 A9 93.28435 A10 98.88649 A11 118.16187 A12 122.05119 A13 119.94234 A14 119.65081 D1 152.73453 D2 -167.37318 D3 28.00839 D4 178.35292 D5 -27.08223 D6 72.25702 D7 -54.9749 D8 66.11965 D9 -177.79844 D10 -92.35498 D11 72.24104 D12 -179.27467 D13 28.0207 The following ModRedundant input section has been read: B 6 9 D B 1 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3844 estimate D2E/DX2 ! ! R2 R(1,3) 1.073 estimate D2E/DX2 ! ! R3 R(1,4) 1.0742 estimate D2E/DX2 ! ! R4 R(1,10) 2.7907 estimate D2E/DX2 ! ! R5 R(1,14) 2.2023 calc D2E/DXDY, step= 0.0026 ! ! R6 R(1,15) 2.6023 estimate D2E/DX2 ! ! R7 R(1,16) 2.5202 estimate D2E/DX2 ! ! R8 R(2,5) 1.076 estimate D2E/DX2 ! ! R9 R(2,6) 1.3775 estimate D2E/DX2 ! ! R10 R(2,9) 2.7969 estimate D2E/DX2 ! ! R11 R(2,11) 2.8452 estimate D2E/DX2 ! ! R12 R(2,14) 2.7905 estimate D2E/DX2 ! ! R13 R(2,16) 2.8528 estimate D2E/DX2 ! ! R14 R(3,10) 2.8531 estimate D2E/DX2 ! ! R15 R(3,14) 2.5203 estimate D2E/DX2 ! ! R16 R(4,14) 2.6021 estimate D2E/DX2 ! ! R17 R(6,7) 1.0741 estimate D2E/DX2 ! ! R18 R(6,8) 1.0727 estimate D2E/DX2 ! ! R19 R(6,9) 2.22 calc D2E/DXDY, step= 0.0026 ! ! R20 R(6,10) 2.7969 estimate D2E/DX2 ! ! R21 R(6,11) 2.5203 estimate D2E/DX2 ! ! R22 R(6,12) 2.6113 estimate D2E/DX2 ! ! R23 R(7,9) 2.6113 estimate D2E/DX2 ! ! R24 R(8,9) 2.5204 estimate D2E/DX2 ! ! R25 R(8,10) 2.8453 estimate D2E/DX2 ! ! R26 R(9,10) 1.3775 estimate D2E/DX2 ! ! R27 R(9,11) 1.0727 estimate D2E/DX2 ! ! R28 R(9,12) 1.0741 estimate D2E/DX2 ! ! R29 R(10,13) 1.076 estimate D2E/DX2 ! ! R30 R(10,14) 1.3844 estimate D2E/DX2 ! ! R31 R(14,15) 1.0742 estimate D2E/DX2 ! ! R32 R(14,16) 1.073 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.6577 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.9464 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.9806 estimate D2E/DX2 ! ! A4 A(1,2,5) 118.0349 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.0494 estimate D2E/DX2 ! ! A6 A(5,2,6) 118.1595 estimate D2E/DX2 ! ! A7 A(2,6,7) 120.209 estimate D2E/DX2 ! ! A8 A(2,6,8) 119.9621 estimate D2E/DX2 ! ! A9 A(7,6,8) 115.1407 estimate D2E/DX2 ! ! A10 A(10,9,11) 119.9592 estimate D2E/DX2 ! ! A11 A(10,9,12) 120.2138 estimate D2E/DX2 ! ! A12 A(11,9,12) 115.1389 estimate D2E/DX2 ! ! A13 A(9,10,13) 118.1619 estimate D2E/DX2 ! ! A14 A(9,10,14) 122.0512 estimate D2E/DX2 ! ! A15 A(13,10,14) 118.03 estimate D2E/DX2 ! ! A16 A(10,14,15) 119.9423 estimate D2E/DX2 ! ! A17 A(10,14,16) 119.6508 estimate D2E/DX2 ! ! A18 A(15,14,16) 114.979 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -167.3732 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 28.0084 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -14.6387 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -179.2571 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 178.3529 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -27.0822 estimate D2E/DX2 ! ! D7 D(5,2,6,7) 13.7528 estimate D2E/DX2 ! ! D8 D(5,2,6,8) 168.3176 estimate D2E/DX2 ! ! D9 D(11,9,10,13) 168.311 estimate D2E/DX2 ! ! D10 D(11,9,10,14) -27.093 estimate D2E/DX2 ! ! D11 D(12,9,10,13) 13.7459 estimate D2E/DX2 ! ! D12 D(12,9,10,14) 178.3419 estimate D2E/DX2 ! ! D13 D(9,10,14,15) -179.2747 estimate D2E/DX2 ! ! D14 D(9,10,14,16) 28.0207 estimate D2E/DX2 ! ! D15 D(13,10,14,15) -14.6593 estimate D2E/DX2 ! ! D16 D(13,10,14,16) -167.3639 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 76 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.384398 3 1 0 0.932437 0.000000 -0.530940 4 1 0 -0.827402 -0.426423 -0.536251 5 1 0 -0.926779 -0.207615 1.890131 6 6 0 1.030816 0.548288 2.115372 7 1 0 0.988012 0.555740 3.188590 8 1 0 2.018046 0.594173 1.698334 9 6 0 0.634496 2.700426 1.741501 10 6 0 0.635726 2.692831 0.363995 11 1 0 -0.295167 2.685552 2.276444 12 1 0 1.464433 3.118048 2.280465 13 1 0 1.561271 2.900003 -0.144163 14 6 0 -0.397803 2.134447 -0.368531 15 1 0 -0.356473 2.136799 -1.441952 16 1 0 -1.386715 2.103916 0.046784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384398 0.000000 3 H 1.073003 2.130248 0.000000 4 H 1.074242 2.134320 1.810773 0.000000 5 H 2.115330 1.076007 3.059636 2.438254 0.000000 6 C 2.416196 1.377507 2.704305 3.381441 2.110522 7 H 3.384098 2.130757 3.761228 4.258499 2.436213 8 H 2.703681 2.126995 2.549755 3.759197 3.058046 9 C 3.275319 2.796857 3.541900 4.135516 3.303994 10 C 2.790695 2.949018 2.853118 3.561030 3.630855 11 H 3.532918 2.845182 4.074384 4.228347 2.986400 12 H 4.131260 3.559455 4.231931 5.074414 4.114644 13 H 3.296720 3.630989 2.992498 4.113952 4.470574 14 C 2.202255 2.790496 2.520274 2.602065 3.296457 15 H 2.602347 3.561073 2.656528 2.759018 4.113917 16 H 2.520244 2.852832 3.184131 2.656196 2.992098 6 7 8 9 10 6 C 0.000000 7 H 1.074097 0.000000 8 H 1.072683 1.811991 0.000000 9 C 2.220033 2.611267 2.520392 0.000000 10 C 2.796870 3.559438 2.845283 1.377528 0.000000 11 H 2.520331 2.648519 3.171597 1.072687 2.126988 12 H 2.611311 2.759907 2.648642 1.074097 2.130827 13 H 3.304155 4.114782 2.986685 2.110562 1.076000 14 C 3.275153 4.131090 3.532803 2.416239 1.384402 15 H 4.135516 5.074378 4.228408 3.381431 2.134262 16 H 3.541679 4.231681 4.074229 2.704290 2.130190 11 12 13 14 15 11 H 0.000000 12 H 1.811977 0.000000 13 H 3.058053 2.436338 0.000000 14 C 2.703727 3.384165 2.115274 0.000000 15 H 3.759170 4.258514 2.438130 1.074220 0.000000 16 H 2.549738 3.761228 3.059548 1.073017 1.810750 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.071771 1.208722 -0.253731 2 6 0 -1.442288 -0.001858 0.306421 3 1 0 -0.903143 1.274918 -1.311331 4 1 0 -1.362479 2.129128 0.217798 5 1 0 -1.803964 -0.000596 1.319821 6 6 0 -1.080539 -1.207458 -0.253217 7 1 0 -1.361814 -2.129371 0.220751 8 1 0 -0.896644 -1.274826 -1.307869 9 6 0 1.080969 -1.207157 0.253169 10 6 0 1.442362 -0.001378 -0.306363 11 1 0 0.897022 -1.274611 1.307812 12 1 0 1.362547 -2.128989 -0.220778 13 1 0 1.804224 0.000108 -1.319689 14 6 0 1.071228 1.209062 0.253694 15 1 0 1.361957 2.129523 -0.217660 16 1 0 0.902533 1.275118 1.311306 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5601288 3.6417306 2.3212437 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4723990914 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) The electronic state of the initial guess is 1-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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.614740637 A.U. after 12 cycles Convg = 0.3159D-08 -V/T = 2.0022 S**2 = 0.0000 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17096 -11.17020 -11.16942 -11.16876 -11.15308 Alpha occ. eigenvalues -- -11.15306 -1.08901 -1.03986 -0.93929 -0.87986 Alpha occ. eigenvalues -- -0.75779 -0.74719 -0.65306 -0.63723 -0.60318 Alpha occ. eigenvalues -- -0.57921 -0.52964 -0.51296 -0.50399 -0.49580 Alpha occ. eigenvalues -- -0.47949 -0.30400 -0.29865 Alpha virt. eigenvalues -- 0.15548 0.17031 0.28189 0.28802 0.31341 Alpha virt. eigenvalues -- 0.31862 0.32711 0.32976 0.37688 0.38187 Alpha virt. eigenvalues -- 0.38744 0.38758 0.41737 0.53989 0.53996 Alpha virt. eigenvalues -- 0.58287 0.58697 0.87462 0.88064 0.88571 Alpha virt. eigenvalues -- 0.93188 0.98256 0.99770 1.06095 1.07128 Alpha virt. eigenvalues -- 1.07218 1.08273 1.11507 1.13306 1.18157 Alpha virt. eigenvalues -- 1.24156 1.30052 1.30373 1.31637 1.33922 Alpha virt. eigenvalues -- 1.34763 1.38096 1.40375 1.41025 1.43294 Alpha virt. eigenvalues -- 1.46199 1.51192 1.60738 1.64612 1.65790 Alpha virt. eigenvalues -- 1.75729 1.85913 1.97079 2.22978 2.26032 Alpha virt. eigenvalues -- 2.65535 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.300707 0.435573 0.396667 0.389531 -0.040657 -0.105654 2 C 0.435573 5.271361 -0.051668 -0.046030 0.405787 0.447048 3 H 0.396667 -0.051668 0.470148 -0.023631 0.002184 0.000631 4 H 0.389531 -0.046030 -0.023631 0.471395 -0.002124 0.003061 5 H -0.040657 0.405787 0.002184 -0.002124 0.463923 -0.040968 6 C -0.105654 0.447048 0.000631 0.003061 -0.040968 5.300918 7 H 0.003034 -0.046373 -0.000015 -0.000058 -0.002129 0.390091 8 H 0.000544 -0.051822 0.001810 -0.000015 0.002196 0.397555 9 C -0.016680 -0.034712 0.000316 0.000122 0.000107 0.088358 10 C -0.035866 -0.037647 -0.003530 0.000500 0.000026 -0.034710 11 H 0.000310 -0.003683 0.000002 -0.000005 0.000261 -0.011154 12 H 0.000117 0.000477 -0.000005 0.000000 -0.000007 -0.005953 13 H 0.000150 0.000026 0.000256 -0.000007 0.000003 0.000107 14 C 0.104396 -0.035889 -0.011655 -0.006774 0.000150 -0.016684 15 H -0.006770 0.000500 -0.000222 -0.000030 -0.000007 0.000122 16 H -0.011661 -0.003534 0.000506 -0.000222 0.000256 0.000316 7 8 9 10 11 12 1 C 0.003034 0.000544 -0.016680 -0.035866 0.000310 0.000117 2 C -0.046373 -0.051822 -0.034712 -0.037647 -0.003683 0.000477 3 H -0.000015 0.001810 0.000316 -0.003530 0.000002 -0.000005 4 H -0.000058 -0.000015 0.000122 0.000500 -0.000005 0.000000 5 H -0.002129 0.002196 0.000107 0.000026 0.000261 -0.000007 6 C 0.390091 0.397555 0.088358 -0.034710 -0.011154 -0.005953 7 H 0.470401 -0.023545 -0.005957 0.000477 -0.000239 -0.000048 8 H -0.023545 0.468750 -0.011150 -0.003681 0.000500 -0.000238 9 C -0.005957 -0.011150 5.300907 0.447059 0.397553 0.390087 10 C 0.000477 -0.003681 0.447059 5.271332 -0.051826 -0.046362 11 H -0.000239 0.000500 0.397553 -0.051826 0.468768 -0.023548 12 H -0.000048 -0.000238 0.390087 -0.046362 -0.023548 0.470394 13 H -0.000007 0.000261 -0.040965 0.405784 0.002196 -0.002128 14 C 0.000117 0.000311 -0.105641 0.435566 0.000543 0.003033 15 H 0.000000 -0.000005 0.003061 -0.046033 -0.000015 -0.000058 16 H -0.000005 0.000002 0.000631 -0.051681 0.001811 -0.000015 13 14 15 16 1 C 0.000150 0.104396 -0.006770 -0.011661 2 C 0.000026 -0.035889 0.000500 -0.003534 3 H 0.000256 -0.011655 -0.000222 0.000506 4 H -0.000007 -0.006774 -0.000030 -0.000222 5 H 0.000003 0.000150 -0.000007 0.000256 6 C 0.000107 -0.016684 0.000122 0.000316 7 H -0.000007 0.000117 0.000000 -0.000005 8 H 0.000261 0.000311 -0.000005 0.000002 9 C -0.040965 -0.105641 0.003061 0.000631 10 C 0.405784 0.435566 -0.046033 -0.051681 11 H 0.002196 0.000543 -0.000015 0.001811 12 H -0.002128 0.003033 -0.000058 -0.000015 13 H 0.463945 -0.040670 -0.002125 0.002186 14 C -0.040670 5.300747 0.389537 0.396665 15 H -0.002125 0.389537 0.471408 -0.023635 16 H 0.002186 0.396665 -0.023635 0.470196 Mulliken atomic charges: 1 1 C -0.413741 2 C -0.249414 3 H 0.218206 4 H 0.214287 5 H 0.210999 6 C -0.413084 7 H 0.214255 8 H 0.218528 9 C -0.413097 10 C -0.249409 11 H 0.218524 12 H 0.214255 13 H 0.210989 14 C -0.413753 15 H 0.214271 16 H 0.218184 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018751 2 C -0.038416 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.019699 7 H 0.000000 8 H 0.000000 9 C 0.019683 10 C -0.038420 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.018702 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 596.3007 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0013 Z= 0.0000 Tot= 0.0013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9473 YY= -35.6235 ZZ= -36.5944 XY= -0.0012 XZ= -1.9007 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2256 YY= 3.0982 ZZ= 2.1274 XY= -0.0012 XZ= -1.9007 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0019 YYY= -0.1527 ZZZ= 0.0000 XYY= 0.0006 XXY= 0.1624 XXZ= -0.0012 XZZ= -0.0011 YZZ= -0.0139 YYZ= 0.0001 XYZ= 0.0366 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -444.3857 YYYY= -307.7527 ZZZZ= -87.1223 XXXY= -0.0076 XXXZ= -13.6045 YYYX= -0.0025 YYYZ= -0.0013 ZZZX= -2.5942 ZZZY= -0.0013 XXYY= -116.7300 XXZZ= -79.1023 YYZZ= -68.7593 XXYZ= -0.0015 YYXZ= -4.1376 ZZXY= -0.0004 N-N= 2.274723990914D+02 E-N=-9.932131746729D+02 KE= 2.311102723093D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002648413 0.013908286 -0.002418914 2 6 0.000018846 -0.000015471 0.000026784 3 1 0.000006803 -0.000006421 -0.000002465 4 1 0.000009975 0.000001250 -0.000005775 5 1 0.000003170 -0.000001996 -0.000017040 6 6 -0.001646242 0.009054349 -0.001561634 7 1 0.000004807 0.000014195 0.000004011 8 1 -0.000004722 0.000001349 0.000003783 9 6 0.001645267 -0.009053921 0.001577760 10 6 0.000026066 0.000010704 0.000032436 11 1 0.000008816 -0.000001625 -0.000000458 12 1 0.000004914 -0.000006499 0.000002747 13 1 -0.000004478 -0.000002038 -0.000001267 14 6 0.002584511 -0.013874857 0.002380919 15 1 -0.000006502 -0.000023320 -0.000013972 16 1 -0.000002818 -0.000003984 -0.000006914 ------------------------------------------------------------------- Cartesian Forces: Max 0.013908286 RMS 0.003492464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004299162 RMS 0.001149837 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018686 RMS(Int)= 0.00051365 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000117 0.000360 -0.000186 2 6 0 -0.000020 0.000091 1.384433 3 1 0 0.932522 0.000011 -0.531092 4 1 0 -0.827633 -0.426464 -0.536309 5 1 0 -0.926782 -0.207575 1.890177 6 6 0 1.030876 0.548306 2.115457 7 1 0 0.988122 0.555679 3.188643 8 1 0 2.018113 0.594218 1.698412 9 6 0 0.634525 2.700456 1.741598 10 6 0 0.635783 2.692761 0.364035 11 1 0 -0.295142 2.685557 2.276553 12 1 0 1.464391 3.118146 2.280550 13 1 0 1.561315 2.899985 -0.144124 14 6 0 -0.397797 2.134027 -0.368571 15 1 0 -0.356378 2.136767 -1.442172 16 1 0 -1.386880 2.103861 0.046771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384619 0.000000 3 H 1.073162 2.130463 0.000000 4 H 1.074426 2.134513 1.811091 0.000000 5 H 2.115519 1.076007 3.059845 2.438356 0.000000 6 C 2.416430 1.377564 2.704538 3.381730 2.110577 7 H 3.384321 2.130792 3.761422 4.258737 2.436273 8 H 2.703914 2.127071 2.549957 3.759527 3.058113 9 C 3.275225 2.796817 3.542079 4.135746 3.303997 10 C 2.790348 2.948886 2.853104 3.561147 3.630794 11 H 3.532826 2.845119 4.074578 4.228524 2.986380 12 H 4.131238 3.559465 4.232137 5.074675 4.114671 13 H 3.296454 3.630928 2.992486 4.114139 4.470563 14 C 2.201452 2.790150 2.519957 2.601732 3.296190 15 H 2.602015 3.561190 2.656511 2.759134 4.114104 16 H 2.519927 2.852818 3.184295 2.656179 2.992085 6 7 8 9 10 6 C 0.000000 7 H 1.074063 0.000000 8 H 1.072693 1.811948 0.000000 9 C 2.220048 2.611329 2.520401 0.000000 10 C 2.796831 3.559448 2.845221 1.377585 0.000000 11 H 2.520341 2.648595 3.171608 1.072697 2.127063 12 H 2.611373 2.760018 2.648718 1.074063 2.130862 13 H 3.304159 4.114810 2.986665 2.110616 1.076000 14 C 3.275059 4.131069 3.532712 2.416473 1.384623 15 H 4.135747 5.074640 4.228585 3.381719 2.134454 16 H 3.541858 4.231887 4.074423 2.704523 2.130405 11 12 13 14 15 11 H 0.000000 12 H 1.811934 0.000000 13 H 3.058119 2.436398 0.000000 14 C 2.703961 3.384387 2.115463 0.000000 15 H 3.759499 4.258751 2.438231 1.074403 0.000000 16 H 2.549939 3.761421 3.059756 1.073176 1.811069 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.071366 1.208855 -0.253702 2 6 0 -1.442226 -0.001898 0.306396 3 1 0 -0.903026 1.275016 -1.311511 4 1 0 -1.362521 2.129290 0.217911 5 1 0 -1.804001 -0.000641 1.319761 6 6 0 -1.080531 -1.207558 -0.253286 7 1 0 -1.361894 -2.129447 0.220600 8 1 0 -0.896557 -1.274930 -1.307935 9 6 0 1.080961 -1.207257 0.253238 10 6 0 1.442299 -0.001417 -0.306338 11 1 0 0.896936 -1.274714 1.307878 12 1 0 1.362629 -2.129064 -0.220626 13 1 0 1.804261 0.000065 -1.319629 14 6 0 1.070822 1.209195 0.253665 15 1 0 1.361997 2.129686 -0.217773 16 1 0 0.902416 1.275217 1.311487 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5594016 3.6423694 2.3213378 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4677179913 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.614762042 A.U. after 8 cycles Convg = 0.9708D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002654496 0.013931235 -0.002438338 2 6 0.000133582 0.000029310 0.000039984 3 1 -0.000101470 -0.000016049 0.000044887 4 1 0.000121134 0.000061141 0.000045018 5 1 0.000003978 0.000000715 -0.000020671 6 6 -0.001736235 0.008895194 -0.001665290 7 1 -0.000006567 0.000022076 0.000029729 8 1 -0.000018024 0.000014012 -0.000000722 9 6 0.001593749 -0.008971176 0.001391569 10 6 -0.000028169 -0.000001440 0.000143163 11 1 0.000016394 -0.000017381 -0.000007665 12 1 0.000032888 -0.000005407 0.000011042 13 1 -0.000007170 -0.000005770 -0.000001491 14 6 0.002578451 -0.013904323 0.002375267 15 1 -0.000027435 -0.000034533 0.000120096 16 1 0.000099391 0.000002398 -0.000066578 ------------------------------------------------------------------- Cartesian Forces: Max 0.013931235 RMS 0.003484107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004262055 RMS 0.001136334 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018688 RMS(Int)= 0.00051422 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000032 -0.000031 -0.000098 2 6 0 -0.000058 0.000072 1.384356 3 1 0 0.932410 -0.000007 -0.531050 4 1 0 -0.827364 -0.426521 -0.536338 5 1 0 -0.926824 -0.207594 1.890093 6 6 0 1.030812 0.548706 2.115410 7 1 0 0.987923 0.555776 3.188808 8 1 0 2.018216 0.594233 1.698350 9 6 0 0.634609 2.700067 1.741687 10 6 0 0.635746 2.692739 0.363958 11 1 0 -0.295251 2.685538 2.276604 12 1 0 1.464660 3.118086 2.280529 13 1 0 1.561274 2.899960 -0.144208 14 6 0 -0.397862 2.134429 -0.368619 15 1 0 -0.356581 2.136859 -1.442009 16 1 0 -1.386782 2.103873 0.046703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384454 0.000000 3 H 1.073014 2.130323 0.000000 4 H 1.074208 2.134357 1.810731 0.000000 5 H 2.115384 1.076007 3.059702 2.438317 0.000000 6 C 2.416429 1.377727 2.704537 3.381664 2.110710 7 H 3.384391 2.130953 3.761559 4.258742 2.436319 8 H 2.703924 2.127216 2.549965 3.759401 3.058260 9 C 3.275228 2.796509 3.541810 4.135494 3.303724 10 C 2.790656 2.948883 2.853056 3.561039 3.630791 11 H 3.533102 2.845167 4.074583 4.228557 2.986384 12 H 4.131493 3.559569 4.232112 5.074677 4.114825 13 H 3.296725 3.630925 2.992479 4.113980 4.470560 14 C 2.202271 2.790457 2.520283 2.602127 3.296461 15 H 2.602409 3.561082 2.656604 2.759129 4.113945 16 H 2.520253 2.852770 3.184142 2.656271 2.992078 6 7 8 9 10 6 C 0.000000 7 H 1.074278 0.000000 8 H 1.072837 1.812305 0.000000 9 C 2.219234 2.610933 2.520076 0.000000 10 C 2.796522 3.559552 2.845269 1.377748 0.000000 11 H 2.520016 2.648498 3.171761 1.072841 2.127209 12 H 2.610977 2.760014 2.648621 1.074278 2.131023 13 H 3.303885 4.114963 2.986669 2.110750 1.076000 14 C 3.275062 4.131324 3.532988 2.416472 1.384458 15 H 4.135495 5.074641 4.228618 3.381653 2.134299 16 H 3.541589 4.231862 4.074428 2.704522 2.130265 11 12 13 14 15 11 H 0.000000 12 H 1.812291 0.000000 13 H 3.058266 2.436444 0.000000 14 C 2.703970 3.384458 2.115329 0.000000 15 H 3.759373 4.258757 2.438192 1.074186 0.000000 16 H 2.549947 3.761559 3.059614 1.073027 1.810708 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.071764 1.208824 -0.253797 2 6 0 -1.442224 -0.001819 0.306397 3 1 0 -0.903059 1.275022 -1.311396 4 1 0 -1.362560 2.129204 0.217649 5 1 0 -1.803998 -0.000554 1.319762 6 6 0 -1.080135 -1.207591 -0.253191 7 1 0 -1.361850 -2.129538 0.220860 8 1 0 -0.896523 -1.274932 -1.308052 9 6 0 1.080565 -1.207290 0.253144 10 6 0 1.442298 -0.001338 -0.306339 11 1 0 0.896902 -1.274716 1.307994 12 1 0 1.362584 -2.129155 -0.220886 13 1 0 1.804258 0.000151 -1.319630 14 6 0 1.071220 1.209164 0.253760 15 1 0 1.362037 2.129600 -0.217512 16 1 0 0.902449 1.275223 1.311371 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5593932 3.6423749 2.3213384 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4676527956 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.614754215 A.U. after 8 cycles Convg = 0.9269D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002595522 0.013826190 -0.002235890 2 6 0.000080472 -0.000000817 -0.000075934 3 1 -0.000001100 0.000009017 0.000004757 4 1 -0.000018167 0.000000320 -0.000013968 5 1 0.000005949 0.000002066 -0.000016676 6 6 -0.001648420 0.009077403 -0.001559489 7 1 0.000024889 0.000025064 -0.000129151 8 1 -0.000104487 -0.000006607 0.000061439 9 6 0.001652831 -0.009074076 0.001586583 10 6 -0.000086908 -0.000031704 0.000029981 11 1 0.000113673 0.000009104 -0.000047641 12 1 -0.000105143 -0.000065965 -0.000048345 13 1 -0.000005176 -0.000004972 0.000002639 14 6 0.002671392 -0.013717277 0.002484177 15 1 0.000005085 -0.000031319 -0.000039709 16 1 0.000010633 -0.000016426 -0.000002772 ------------------------------------------------------------------- Cartesian Forces: Max 0.013826190 RMS 0.003474906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004242130 RMS 0.001134762 Search for a saddle point. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.04098 -0.00028 0.01610 0.01703 0.01728 Eigenvalues --- 0.01846 0.02047 0.02083 0.02158 0.02204 Eigenvalues --- 0.02394 0.02403 0.02405 0.02552 0.02591 Eigenvalues --- 0.02838 0.10627 0.12545 0.13785 0.14456 Eigenvalues --- 0.15099 0.15232 0.15252 0.15361 0.15683 Eigenvalues --- 0.15759 0.16003 0.18777 0.32800 0.33064 Eigenvalues --- 0.33569 0.33804 0.33854 0.34968 0.35835 Eigenvalues --- 0.36472 0.36482 0.36656 0.43265 0.44348 Eigenvalues --- 0.45149 0.465011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11106 -0.00124 -0.00706 0.15583 0.37993 R6 R7 R8 R9 R10 1 0.21829 0.10337 -0.00004 0.10579 -0.15132 R11 R12 R13 R14 R15 1 0.03309 0.15581 -0.03122 -0.03121 0.10340 R16 R17 R18 R19 R20 1 0.21822 0.00639 0.00023 -0.36922 -0.15130 R21 R22 R23 R24 R25 1 -0.09726 -0.21833 -0.21830 -0.09728 0.03310 R26 R27 R28 R29 R30 1 0.10580 0.00023 0.00640 -0.00004 -0.11107 R31 R32 A1 A2 A3 1 -0.00707 -0.00125 0.04917 0.05139 0.01755 A4 A5 A6 A7 A8 1 0.01144 -0.00055 -0.01111 -0.04718 -0.04463 A9 A10 A11 A12 A13 1 -0.01461 -0.04461 -0.04720 -0.01460 -0.01111 A14 A15 A16 A17 A18 1 -0.00056 0.01144 0.05144 0.04920 0.01759 D1 D2 D3 D4 D5 1 -0.12002 -0.11741 0.16358 0.16619 0.16183 D6 D7 D8 D9 D10 1 -0.11499 0.16112 -0.11570 -0.11573 -0.11503 D11 D12 D13 D14 D15 1 0.16109 0.16179 0.16616 -0.11737 0.16355 D16 1 -0.11998 RFO step: Lambda0=9.748826121D-05 Lambda=-7.89971402D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.300 Iteration 1 RMS(Cart)= 0.01558851 RMS(Int)= 0.00038714 Iteration 2 RMS(Cart)= 0.00029811 RMS(Int)= 0.00027098 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00027098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61613 0.00142 0.00000 -0.00133 -0.00143 2.61470 R2 2.02768 0.00091 0.00000 -0.00006 -0.00006 2.02762 R3 2.03002 0.00087 0.00000 0.00092 0.00094 2.03096 R4 5.27365 -0.00201 0.00000 -0.04024 -0.04030 5.23335 R5 4.16166 -0.00430 0.00000 -0.09391 -0.09398 4.06767 R6 4.91772 -0.00160 0.00000 -0.06423 -0.06425 4.85347 R7 4.76257 -0.00170 0.00000 -0.06265 -0.06280 4.69977 R8 2.03336 -0.00001 0.00000 -0.00108 -0.00108 2.03228 R9 2.60311 0.00111 0.00000 0.00112 0.00104 2.60415 R10 5.28529 -0.00145 0.00000 -0.04651 -0.04661 5.23869 R11 5.37661 -0.00039 0.00000 -0.01838 -0.01809 5.35852 R12 5.27327 -0.00201 0.00000 -0.04016 -0.04022 5.23306 R13 5.39107 -0.00028 0.00000 -0.01881 -0.01852 5.37255 R14 5.39161 -0.00028 0.00000 -0.01889 -0.01860 5.37301 R15 4.76263 -0.00169 0.00000 -0.06262 -0.06277 4.69986 R16 4.91719 -0.00158 0.00000 -0.06406 -0.06409 4.85310 R17 2.02975 0.00046 0.00000 0.00073 0.00073 2.03048 R18 2.02708 0.00059 0.00000 -0.00038 -0.00037 2.02671 R19 4.19525 -0.00274 0.00000 -0.10681 -0.10691 4.08835 R20 5.28532 -0.00145 0.00000 -0.04650 -0.04660 5.23872 R21 4.76274 -0.00106 0.00000 -0.06485 -0.06500 4.69773 R22 4.93466 -0.00085 0.00000 -0.07294 -0.07294 4.86173 R23 4.93458 -0.00084 0.00000 -0.07291 -0.07291 4.86167 R24 4.76285 -0.00106 0.00000 -0.06488 -0.06504 4.69781 R25 5.37681 -0.00039 0.00000 -0.01842 -0.01813 5.35867 R26 2.60315 0.00109 0.00000 0.00111 0.00102 2.60418 R27 2.02708 0.00059 0.00000 -0.00038 -0.00038 2.02671 R28 2.02975 0.00046 0.00000 0.00073 0.00073 2.03048 R29 2.03335 0.00000 0.00000 -0.00107 -0.00107 2.03227 R30 2.61614 0.00143 0.00000 -0.00132 -0.00142 2.61472 R31 2.02998 0.00089 0.00000 0.00095 0.00096 2.03094 R32 2.02771 0.00090 0.00000 -0.00007 -0.00007 2.02764 A1 2.08842 -0.00051 0.00000 -0.00742 -0.00793 2.08049 A2 2.09346 -0.00069 0.00000 -0.01101 -0.01135 2.08211 A3 2.00679 0.00007 0.00000 -0.00270 -0.00308 2.00371 A4 2.06010 -0.00005 0.00000 0.00309 0.00288 2.06298 A5 2.13016 -0.00004 0.00000 -0.01619 -0.01671 2.11345 A6 2.06227 -0.00001 0.00000 0.00260 0.00239 2.06466 A7 2.09804 -0.00040 0.00000 -0.01202 -0.01252 2.08553 A8 2.09373 -0.00024 0.00000 -0.00819 -0.00887 2.08486 A9 2.00958 -0.00002 0.00000 -0.00317 -0.00373 2.00585 A10 2.09368 -0.00024 0.00000 -0.00817 -0.00885 2.08483 A11 2.09813 -0.00042 0.00000 -0.01205 -0.01254 2.08558 A12 2.00955 -0.00001 0.00000 -0.00316 -0.00372 2.00583 A13 2.06231 -0.00001 0.00000 0.00258 0.00238 2.06469 A14 2.13020 -0.00005 0.00000 -0.01621 -0.01673 2.11346 A15 2.06001 -0.00004 0.00000 0.00312 0.00291 2.06292 A16 2.09339 -0.00069 0.00000 -0.01099 -0.01133 2.08206 A17 2.08830 -0.00050 0.00000 -0.00739 -0.00789 2.08041 A18 2.00676 0.00007 0.00000 -0.00270 -0.00308 2.00369 D1 -2.92121 0.00129 0.00000 0.01887 0.01874 -2.90247 D2 0.48884 0.00174 0.00000 0.06342 0.06312 0.55196 D3 -0.25549 -0.00136 0.00000 -0.03174 -0.03160 -0.28709 D4 -3.12863 -0.00091 0.00000 0.01280 0.01278 -3.11584 D5 3.11285 0.00036 0.00000 -0.00717 -0.00720 3.10565 D6 -0.47267 -0.00135 0.00000 -0.06799 -0.06766 -0.54034 D7 0.24003 0.00081 0.00000 0.03736 0.03716 0.27719 D8 2.93770 -0.00089 0.00000 -0.02346 -0.02331 2.91439 D9 2.93758 -0.00089 0.00000 -0.02343 -0.02328 2.91430 D10 -0.47286 -0.00134 0.00000 -0.06796 -0.06763 -0.54049 D11 0.23991 0.00082 0.00000 0.03740 0.03720 0.27711 D12 3.11265 0.00037 0.00000 -0.00712 -0.00715 3.10550 D13 -3.12893 -0.00089 0.00000 0.01290 0.01289 -3.11605 D14 0.48905 0.00173 0.00000 0.06334 0.06305 0.55210 D15 -0.25585 -0.00134 0.00000 -0.03164 -0.03149 -0.28735 D16 -2.92105 0.00128 0.00000 0.01880 0.01867 -2.90238 Item Value Threshold Converged? Maximum Force 0.004299 0.000450 NO RMS Force 0.001150 0.000300 NO Maximum Displacement 0.054191 0.001800 NO RMS Displacement 0.015677 0.001200 NO Predicted change in Energy=-2.337858D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004114 0.025255 0.001930 2 6 0 -0.000515 -0.002422 1.385289 3 1 0 0.930757 0.010154 -0.524428 4 1 0 -0.828539 -0.412587 -0.530686 5 1 0 -0.925806 -0.211797 1.891810 6 6 0 1.022727 0.574340 2.105954 7 1 0 0.982991 0.567081 3.179679 8 1 0 2.011085 0.600181 1.690374 9 6 0 0.637724 2.671749 1.740975 10 6 0 0.636252 2.695253 0.363107 11 1 0 -0.295512 2.675620 2.269451 12 1 0 1.463206 3.103318 2.276555 13 1 0 1.561119 2.904565 -0.144207 14 6 0 -0.388796 2.111899 -0.360400 15 1 0 -0.348874 2.126404 -1.434288 16 1 0 -1.378808 2.097172 0.053061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383640 0.000000 3 H 1.072971 2.124722 0.000000 4 H 1.074739 2.127162 1.809385 0.000000 5 H 2.115977 1.075438 3.055208 2.432749 0.000000 6 C 2.404748 1.378055 2.691779 3.369433 2.112025 7 H 3.371355 2.124018 3.746105 4.243607 2.430795 8 H 2.691173 2.121967 2.533888 3.744633 3.053722 9 C 3.231124 2.772193 3.507422 4.101646 3.283629 10 C 2.769368 2.954281 2.843274 3.550091 3.637018 11 H 3.500142 2.835608 4.051445 4.202607 2.979439 12 H 4.098953 3.547176 4.206742 5.049187 4.104314 13 H 3.280508 3.637119 2.986560 4.106498 4.476815 14 C 2.152520 2.769214 2.487058 2.568151 3.280304 15 H 2.568347 3.550108 2.635112 2.737344 4.106454 16 H 2.487014 2.843030 3.165949 2.634852 2.986227 6 7 8 9 10 6 C 0.000000 7 H 1.074484 0.000000 8 H 1.072486 1.810000 0.000000 9 C 2.163461 2.572685 2.485976 0.000000 10 C 2.772210 3.547171 2.835689 1.378070 0.000000 11 H 2.485933 2.628502 3.156448 1.072488 2.121961 12 H 2.572714 2.734729 2.628588 1.074485 2.124066 13 H 3.283754 4.104422 2.979655 2.112054 1.075434 14 C 3.231004 4.098832 3.500057 2.404778 1.383650 15 H 4.101646 5.049163 4.202651 3.369432 2.127131 16 H 3.507244 4.206545 4.051315 2.691765 2.124687 11 12 13 14 15 11 H 0.000000 12 H 1.809990 0.000000 13 H 3.053725 2.430880 0.000000 14 C 2.691208 3.371403 2.115946 0.000000 15 H 3.744619 4.243624 2.432676 1.074727 0.000000 16 H 2.533875 3.746105 3.055155 1.072982 1.809371 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.046071 1.203013 -0.254040 2 6 0 -1.447271 -0.001806 0.295422 3 1 0 -0.884728 1.267635 -1.312841 4 1 0 -1.352354 2.121610 0.212258 5 1 0 -1.818837 -0.001449 1.304632 6 6 0 -1.051207 -1.201729 -0.254445 7 1 0 -1.350440 -2.121996 0.212549 8 1 0 -0.878579 -1.266245 -1.310979 9 6 0 1.051560 -1.201479 0.254410 10 6 0 1.447333 -0.001407 -0.295378 11 1 0 0.878897 -1.266063 1.310937 12 1 0 1.351044 -2.121673 -0.212571 13 1 0 1.819038 -0.000876 -1.304532 14 6 0 1.045633 1.203291 0.254011 15 1 0 1.351887 2.121952 -0.212154 16 1 0 0.884212 1.267805 1.312818 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6049806 3.7169698 2.3588539 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6868830923 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.616582026 A.U. after 11 cycles Convg = 0.5988D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002710635 0.008359487 -0.004202592 2 6 -0.001821377 0.004311060 -0.000899952 3 1 -0.000021840 0.000591004 -0.000676867 4 1 0.000135356 0.000548116 -0.000980523 5 1 -0.000226005 -0.000396373 0.000197285 6 6 0.000798822 0.006248359 0.001846628 7 1 0.000709704 0.000870112 0.000310816 8 1 0.000511713 0.000827167 0.000057925 9 6 0.002089769 -0.004687012 0.004081017 10 6 0.001345624 -0.004591591 -0.000094122 11 1 -0.000117503 -0.000615995 0.000746854 12 1 -0.000046359 -0.000509998 0.001039204 13 1 0.000219618 0.000391099 -0.000219961 14 6 0.000210955 -0.009660905 -0.000856273 15 1 -0.000707119 -0.000873711 -0.000206740 16 1 -0.000370723 -0.000810820 -0.000142697 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660905 RMS 0.002622031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004914899 RMS 0.001683094 Search for a saddle point. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04069 0.00227 0.01605 0.01709 0.01729 Eigenvalues --- 0.01852 0.02049 0.02089 0.02178 0.02362 Eigenvalues --- 0.02432 0.02459 0.02642 0.02689 0.02700 Eigenvalues --- 0.03036 0.10239 0.12822 0.13708 0.14351 Eigenvalues --- 0.14890 0.15039 0.15318 0.15339 0.15578 Eigenvalues --- 0.15686 0.15951 0.18873 0.32650 0.32915 Eigenvalues --- 0.33442 0.33640 0.33806 0.34882 0.35792 Eigenvalues --- 0.36470 0.36482 0.36645 0.43415 0.44534 Eigenvalues --- 0.45190 0.464301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.10996 -0.00130 -0.00667 0.15423 0.37925 R6 R7 R8 R9 R10 1 0.21616 0.10379 0.00009 0.10733 -0.15589 R11 R12 R13 R14 R15 1 0.03056 0.15423 -0.03128 -0.03127 0.10382 R16 R17 R18 R19 R20 1 0.21611 0.00635 0.00054 -0.37226 -0.15586 R21 R22 R23 R24 R25 1 -0.09909 -0.22203 -0.22200 -0.09911 0.03056 R26 R27 R28 R29 R30 1 0.10734 0.00053 0.00636 0.00009 -0.10997 R31 R32 A1 A2 A3 1 -0.00668 -0.00131 0.05438 0.05543 0.02204 A4 A5 A6 A7 A8 1 0.01008 0.00112 -0.01112 -0.05011 -0.04967 A9 A10 A11 A12 A13 1 -0.02107 -0.04966 -0.05013 -0.02106 -0.01111 A14 A15 A16 A17 A18 1 0.00111 0.01008 0.05546 0.05439 0.02207 D1 D2 D3 D4 D5 1 -0.11856 -0.11692 0.16208 0.16371 0.15951 D6 D7 D8 D9 D10 1 -0.11148 0.15746 -0.11353 -0.11357 -0.11152 D11 D12 D13 D14 D15 1 0.15743 0.15947 0.16368 -0.11688 0.16205 D16 1 -0.11852 RFO step: Lambda0=4.198137203D-05 Lambda=-5.63724335D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.374 Iteration 1 RMS(Cart)= 0.02207146 RMS(Int)= 0.00013539 Iteration 2 RMS(Cart)= 0.00007520 RMS(Int)= 0.00002955 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61470 0.00458 0.00000 0.00884 0.00880 2.62350 R2 2.02762 0.00090 0.00000 0.00049 0.00048 2.02810 R3 2.03096 0.00117 0.00000 0.00199 0.00199 2.03295 R4 5.23335 -0.00232 0.00000 -0.07394 -0.07391 5.15944 R5 4.06767 -0.00382 0.00000 -0.08723 -0.08731 3.98037 R6 4.85347 -0.00181 0.00000 -0.08611 -0.08612 4.76735 R7 4.69977 -0.00139 0.00000 -0.04768 -0.04768 4.65209 R8 2.03228 0.00036 0.00000 0.00022 0.00022 2.03251 R9 2.60415 0.00491 0.00000 0.01158 0.01155 2.61570 R10 5.23869 -0.00178 0.00000 -0.07767 -0.07763 5.16105 R11 5.35852 0.00044 0.00000 -0.03740 -0.03737 5.32115 R12 5.23306 -0.00231 0.00000 -0.07382 -0.07379 5.15926 R13 5.37255 0.00044 0.00000 -0.03860 -0.03856 5.33398 R14 5.37301 0.00043 0.00000 -0.03876 -0.03872 5.33429 R15 4.69986 -0.00139 0.00000 -0.04768 -0.04769 4.65217 R16 4.85310 -0.00180 0.00000 -0.08594 -0.08595 4.76715 R17 2.03048 0.00100 0.00000 0.00206 0.00206 2.03254 R18 2.02671 0.00080 0.00000 0.00076 0.00076 2.02746 R19 4.08835 -0.00275 0.00000 -0.09624 -0.09633 3.99202 R20 5.23872 -0.00178 0.00000 -0.07767 -0.07764 5.16108 R21 4.69773 -0.00088 0.00000 -0.04945 -0.04945 4.64828 R22 4.86173 -0.00129 0.00000 -0.09208 -0.09209 4.76964 R23 4.86167 -0.00129 0.00000 -0.09205 -0.09206 4.76961 R24 4.69781 -0.00088 0.00000 -0.04949 -0.04949 4.64832 R25 5.35867 0.00044 0.00000 -0.03746 -0.03743 5.32124 R26 2.60418 0.00490 0.00000 0.01158 0.01154 2.61572 R27 2.02671 0.00080 0.00000 0.00076 0.00075 2.02746 R28 2.03048 0.00100 0.00000 0.00206 0.00206 2.03254 R29 2.03227 0.00037 0.00000 0.00023 0.00023 2.03250 R30 2.61472 0.00458 0.00000 0.00883 0.00880 2.62352 R31 2.03094 0.00119 0.00000 0.00199 0.00200 2.03294 R32 2.02764 0.00089 0.00000 0.00048 0.00047 2.02811 A1 2.08049 -0.00015 0.00000 0.00045 0.00042 2.08092 A2 2.08211 0.00057 0.00000 0.00023 0.00022 2.08233 A3 2.00371 -0.00068 0.00000 -0.00627 -0.00628 1.99743 A4 2.06298 -0.00117 0.00000 -0.00283 -0.00284 2.06014 A5 2.11345 0.00272 0.00000 0.00291 0.00289 2.11634 A6 2.06466 -0.00115 0.00000 -0.00310 -0.00311 2.06156 A7 2.08553 0.00082 0.00000 -0.00047 -0.00051 2.08502 A8 2.08486 0.00001 0.00000 -0.00066 -0.00071 2.08415 A9 2.00585 -0.00072 0.00000 -0.00707 -0.00711 1.99874 A10 2.08483 0.00001 0.00000 -0.00064 -0.00069 2.08414 A11 2.08558 0.00081 0.00000 -0.00049 -0.00053 2.08505 A12 2.00583 -0.00072 0.00000 -0.00706 -0.00710 1.99873 A13 2.06469 -0.00115 0.00000 -0.00310 -0.00311 2.06158 A14 2.11346 0.00271 0.00000 0.00290 0.00288 2.11634 A15 2.06292 -0.00116 0.00000 -0.00281 -0.00282 2.06011 A16 2.08206 0.00057 0.00000 0.00026 0.00025 2.08231 A17 2.08041 -0.00015 0.00000 0.00048 0.00046 2.08087 A18 2.00369 -0.00068 0.00000 -0.00626 -0.00627 1.99742 D1 -2.90247 0.00062 0.00000 0.00822 0.00821 -2.89426 D2 0.55196 -0.00061 0.00000 0.01970 0.01965 0.57162 D3 -0.28709 -0.00014 0.00000 -0.00526 -0.00524 -0.29234 D4 -3.11584 -0.00136 0.00000 0.00623 0.00620 -3.10964 D5 3.10565 0.00100 0.00000 -0.00271 -0.00269 3.10296 D6 -0.54034 0.00101 0.00000 -0.02267 -0.02262 -0.56296 D7 0.27719 -0.00023 0.00000 0.00874 0.00871 0.28591 D8 2.91439 -0.00022 0.00000 -0.01123 -0.01121 2.90318 D9 2.91430 -0.00021 0.00000 -0.01119 -0.01118 2.90312 D10 -0.54049 0.00101 0.00000 -0.02261 -0.02256 -0.56305 D11 0.27711 -0.00022 0.00000 0.00877 0.00875 0.28586 D12 3.10550 0.00101 0.00000 -0.00265 -0.00264 3.10286 D13 -3.11605 -0.00136 0.00000 0.00632 0.00630 -3.10975 D14 0.55210 -0.00062 0.00000 0.01963 0.01958 0.57168 D15 -0.28735 -0.00013 0.00000 -0.00514 -0.00513 -0.29248 D16 -2.90238 0.00061 0.00000 0.00817 0.00815 -2.89423 Item Value Threshold Converged? Maximum Force 0.004915 0.000450 NO RMS Force 0.001683 0.000300 NO Maximum Displacement 0.050453 0.001800 NO RMS Displacement 0.022104 0.001200 NO Predicted change in Energy=-1.954497D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004677 0.046985 -0.009883 2 6 0 0.002429 0.018295 1.378101 3 1 0 0.928383 0.018436 -0.539404 4 1 0 -0.831736 -0.389802 -0.541410 5 1 0 -0.924393 -0.185607 1.884307 6 6 0 1.027339 0.601039 2.103281 7 1 0 0.985813 0.593220 3.178025 8 1 0 2.019887 0.613575 1.696125 9 6 0 0.638041 2.647714 1.753762 10 6 0 0.633106 2.674405 0.369851 11 1 0 -0.294187 2.667721 2.284456 12 1 0 1.465324 3.079833 2.288307 13 1 0 1.559814 2.878342 -0.136545 14 6 0 -0.393006 2.087665 -0.358313 15 1 0 -0.350363 2.101037 -1.433171 16 1 0 -1.386876 2.083329 0.046687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388298 0.000000 3 H 1.073223 2.129370 0.000000 4 H 1.075793 2.132346 1.806843 0.000000 5 H 2.118474 1.075556 3.057579 2.436060 0.000000 6 C 2.416090 1.384166 2.707951 3.381171 2.115661 7 H 3.382632 2.130096 3.762041 4.254882 2.434988 8 H 2.707461 2.127354 2.557960 3.760995 3.056615 9 C 3.207385 2.731111 3.500858 4.081000 3.238202 10 C 2.730256 2.910196 2.822783 3.516464 3.591525 11 H 3.495148 2.815833 4.060489 4.197967 2.949366 12 H 4.079307 3.513054 4.201953 5.032112 4.066579 13 H 3.237323 3.591583 2.956360 4.069914 4.432033 14 C 2.106319 2.730164 2.461823 2.522668 3.237203 15 H 2.522772 3.516465 2.602161 2.689096 4.069879 16 H 2.461782 2.822623 3.157168 2.602003 2.956148 6 7 8 9 10 6 C 0.000000 7 H 1.075575 0.000000 8 H 1.072886 1.807140 0.000000 9 C 2.112486 2.523969 2.459785 0.000000 10 C 2.731125 3.513058 2.815881 1.384177 0.000000 11 H 2.459763 2.596232 3.149697 1.072887 2.127353 12 H 2.523982 2.684171 2.596276 1.075576 2.130125 13 H 3.238280 4.066649 2.949494 2.115683 1.075553 14 C 3.207317 4.079240 3.495098 2.416107 1.388306 15 H 4.080999 5.032098 4.197990 3.381174 2.132334 16 H 3.500743 4.201828 4.060401 2.707937 2.129350 11 12 13 14 15 11 H 0.000000 12 H 1.807134 0.000000 13 H 3.056620 2.435043 0.000000 14 C 2.707482 3.382660 2.118457 0.000000 15 H 3.760989 4.254898 2.436026 1.075786 0.000000 16 H 2.557947 3.762038 3.057549 1.073229 1.806835 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.022130 1.208585 -0.254476 2 6 0 -1.425114 -0.001532 0.293785 3 1 0 -0.873582 1.279836 -1.314979 4 1 0 -1.327483 2.127119 0.214978 5 1 0 -1.790762 -0.001496 1.305281 6 6 0 -1.024817 -1.207503 -0.255135 7 1 0 -1.324655 -2.127762 0.213995 8 1 0 -0.867774 -1.278117 -1.314113 9 6 0 1.025119 -1.207280 0.255115 10 6 0 1.425154 -0.001190 -0.293761 11 1 0 0.868065 -1.277943 1.314090 12 1 0 1.325172 -2.127472 -0.214009 13 1 0 1.790883 -0.001020 -1.305224 14 6 0 1.021779 1.208825 0.254460 15 1 0 1.327029 2.127426 -0.214913 16 1 0 0.873162 1.279998 1.314964 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5674304 3.8459576 2.4004217 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6305783607 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.618178673 A.U. after 11 cycles Convg = 0.4179D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002770829 0.006728746 0.000766623 2 6 0.000436649 0.001237502 -0.001239238 3 1 0.000201953 0.000801905 -0.000373482 4 1 0.000483633 0.000140388 0.000043003 5 1 -0.000168849 -0.000290266 0.000162628 6 6 -0.002711395 0.003974752 -0.000288068 7 1 0.000229975 -0.000008538 -0.000331190 8 1 0.000346850 0.000753859 -0.000325601 9 6 0.002284946 -0.004204153 -0.000582473 10 6 -0.000954512 -0.001531537 0.000172002 11 1 -0.000314389 -0.000737305 0.000390919 12 1 -0.000394641 -0.000079043 -0.000010474 13 1 0.000175804 0.000293006 -0.000154365 14 6 0.003647621 -0.006229048 0.001062569 15 1 -0.000245510 -0.000020927 0.000434673 16 1 -0.000247308 -0.000829342 0.000272473 ------------------------------------------------------------------- Cartesian Forces: Max 0.006728746 RMS 0.001849184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001957654 RMS 0.000661466 Search for a saddle point. Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04063 0.00241 0.01604 0.01713 0.01731 Eigenvalues --- 0.01939 0.02049 0.02091 0.02183 0.02419 Eigenvalues --- 0.02440 0.02478 0.02668 0.02720 0.02835 Eigenvalues --- 0.03015 0.10170 0.12840 0.13639 0.14283 Eigenvalues --- 0.14882 0.15024 0.15312 0.15356 0.15564 Eigenvalues --- 0.15674 0.15942 0.18920 0.32576 0.32772 Eigenvalues --- 0.33173 0.33367 0.33740 0.34822 0.35756 Eigenvalues --- 0.36464 0.36482 0.36608 0.43543 0.44678 Eigenvalues --- 0.45124 0.463751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11115 -0.00115 -0.00688 0.15528 0.37913 R6 R7 R8 R9 R10 1 0.21753 0.10189 0.00011 0.10663 -0.15427 R11 R12 R13 R14 R15 1 0.02902 0.15528 -0.03092 -0.03091 0.10191 R16 R17 R18 R19 R20 1 0.21748 0.00608 0.00093 -0.37310 -0.15424 R21 R22 R23 R24 R25 1 -0.10121 -0.22162 -0.22159 -0.10123 0.02902 R26 R27 R28 R29 R30 1 0.10663 0.00092 0.00608 0.00011 -0.11116 R31 R32 A1 A2 A3 1 -0.00689 -0.00115 0.05481 0.05614 0.02315 A4 A5 A6 A7 A8 1 0.01035 0.00007 -0.01057 -0.05200 -0.05124 A9 A10 A11 A12 A13 1 -0.02248 -0.05123 -0.05201 -0.02248 -0.01056 A14 A15 A16 A17 A18 1 0.00007 0.01035 0.05617 0.05481 0.02316 D1 D2 D3 D4 D5 1 -0.11780 -0.11540 0.16094 0.16334 0.15866 D6 D7 D8 D9 D10 1 -0.11233 0.15730 -0.11369 -0.11373 -0.11237 D11 D12 D13 D14 D15 1 0.15727 0.15862 0.16331 -0.11538 0.16092 D16 1 -0.11777 RFO step: Lambda0=1.814329405D-05 Lambda=-3.23706581D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.403 Iteration 1 RMS(Cart)= 0.01804523 RMS(Int)= 0.00020184 Iteration 2 RMS(Cart)= 0.00016528 RMS(Int)= 0.00009963 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62350 -0.00055 0.00000 -0.00152 -0.00154 2.62196 R2 2.02810 0.00129 0.00000 0.00283 0.00284 2.03094 R3 2.03295 -0.00013 0.00000 -0.00068 -0.00067 2.03229 R4 5.15944 -0.00094 0.00000 -0.04053 -0.04058 5.11886 R5 3.98037 -0.00196 0.00000 -0.09045 -0.09042 3.88995 R6 4.76735 -0.00057 0.00000 -0.05887 -0.05888 4.70847 R7 4.65209 -0.00149 0.00000 -0.09058 -0.09066 4.56143 R8 2.03251 0.00028 0.00000 0.00037 0.00037 2.03288 R9 2.61570 -0.00013 0.00000 0.00140 0.00138 2.61707 R10 5.16105 -0.00054 0.00000 -0.04278 -0.04284 5.11821 R11 5.32115 -0.00059 0.00000 -0.04405 -0.04392 5.27724 R12 5.15926 -0.00094 0.00000 -0.04046 -0.04051 5.11875 R13 5.33398 -0.00062 0.00000 -0.04675 -0.04662 5.28736 R14 5.33429 -0.00062 0.00000 -0.04689 -0.04676 5.28753 R15 4.65217 -0.00149 0.00000 -0.09064 -0.09072 4.56145 R16 4.76715 -0.00057 0.00000 -0.05880 -0.05881 4.70834 R17 2.03254 -0.00022 0.00000 -0.00044 -0.00044 2.03210 R18 2.02746 0.00116 0.00000 0.00306 0.00306 2.03052 R19 3.99202 -0.00124 0.00000 -0.09703 -0.09703 3.89499 R20 5.16108 -0.00053 0.00000 -0.04281 -0.04287 5.11821 R21 4.64828 -0.00106 0.00000 -0.09041 -0.09049 4.55779 R22 4.76964 -0.00022 0.00000 -0.06262 -0.06262 4.70702 R23 4.76961 -0.00022 0.00000 -0.06261 -0.06261 4.70700 R24 4.64832 -0.00106 0.00000 -0.09043 -0.09051 4.55781 R25 5.32124 -0.00059 0.00000 -0.04410 -0.04397 5.27727 R26 2.61572 -0.00014 0.00000 0.00140 0.00137 2.61709 R27 2.02746 0.00116 0.00000 0.00306 0.00306 2.03052 R28 2.03254 -0.00021 0.00000 -0.00044 -0.00044 2.03210 R29 2.03250 0.00028 0.00000 0.00037 0.00037 2.03287 R30 2.62352 -0.00055 0.00000 -0.00153 -0.00155 2.62196 R31 2.03294 -0.00012 0.00000 -0.00068 -0.00067 2.03227 R32 2.02811 0.00129 0.00000 0.00282 0.00283 2.03094 A1 2.08092 -0.00018 0.00000 -0.00430 -0.00449 2.07642 A2 2.08233 -0.00012 0.00000 -0.00499 -0.00510 2.07723 A3 1.99743 -0.00028 0.00000 -0.00535 -0.00548 1.99195 A4 2.06014 -0.00001 0.00000 0.00197 0.00195 2.06209 A5 2.11634 0.00000 0.00000 -0.00992 -0.01010 2.10624 A6 2.06156 -0.00003 0.00000 0.00158 0.00155 2.06311 A7 2.08502 0.00002 0.00000 -0.00570 -0.00587 2.07915 A8 2.08415 -0.00007 0.00000 -0.00542 -0.00567 2.07848 A9 1.99874 -0.00027 0.00000 -0.00581 -0.00601 1.99274 A10 2.08414 -0.00007 0.00000 -0.00541 -0.00567 2.07847 A11 2.08505 0.00002 0.00000 -0.00571 -0.00588 2.07917 A12 1.99873 -0.00027 0.00000 -0.00581 -0.00600 1.99273 A13 2.06158 -0.00003 0.00000 0.00157 0.00154 2.06312 A14 2.11634 0.00000 0.00000 -0.00992 -0.01010 2.10624 A15 2.06011 -0.00001 0.00000 0.00199 0.00196 2.06206 A16 2.08231 -0.00012 0.00000 -0.00498 -0.00510 2.07721 A17 2.08087 -0.00018 0.00000 -0.00429 -0.00448 2.07638 A18 1.99742 -0.00028 0.00000 -0.00535 -0.00548 1.99194 D1 -2.89426 0.00075 0.00000 0.01699 0.01694 -2.87732 D2 0.57162 0.00090 0.00000 0.03881 0.03870 0.61032 D3 -0.29234 -0.00050 0.00000 -0.01428 -0.01423 -0.30657 D4 -3.10964 -0.00035 0.00000 0.00754 0.00753 -3.10211 D5 3.10296 0.00013 0.00000 -0.00462 -0.00463 3.09832 D6 -0.56296 -0.00063 0.00000 -0.04193 -0.04180 -0.60476 D7 0.28591 0.00027 0.00000 0.01715 0.01707 0.30298 D8 2.90318 -0.00048 0.00000 -0.02016 -0.02010 2.88308 D9 2.90312 -0.00048 0.00000 -0.02015 -0.02008 2.88305 D10 -0.56305 -0.00062 0.00000 -0.04189 -0.04176 -0.60481 D11 0.28586 0.00027 0.00000 0.01716 0.01709 0.30294 D12 3.10286 0.00013 0.00000 -0.00458 -0.00460 3.09827 D13 -3.10975 -0.00035 0.00000 0.00757 0.00756 -3.10219 D14 0.57168 0.00090 0.00000 0.03880 0.03869 0.61037 D15 -0.29248 -0.00050 0.00000 -0.01423 -0.01418 -0.30666 D16 -2.89423 0.00075 0.00000 0.01700 0.01695 -2.87728 Item Value Threshold Converged? Maximum Force 0.001958 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.047247 0.001800 NO RMS Displacement 0.018068 0.001200 NO Predicted change in Energy=-1.178758D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014652 0.070317 -0.006989 2 6 0 -0.002208 0.019921 1.379521 3 1 0 0.919584 0.040090 -0.537388 4 1 0 -0.836283 -0.376513 -0.537871 5 1 0 -0.924975 -0.197920 1.887741 6 6 0 1.014693 0.624507 2.099466 7 1 0 0.978494 0.604763 3.174017 8 1 0 2.009217 0.632639 1.692750 9 6 0 0.647843 2.622712 1.751759 10 6 0 0.637437 2.672590 0.367795 11 1 0 -0.286180 2.647235 2.282384 12 1 0 1.469253 3.066460 2.285362 13 1 0 1.560339 2.890568 -0.140115 14 6 0 -0.379925 2.066035 -0.354823 15 1 0 -0.342210 2.089672 -1.429333 16 1 0 -1.375530 2.063112 0.049900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387482 0.000000 3 H 1.074725 2.127122 0.000000 4 H 1.075439 2.128199 1.804612 0.000000 5 H 2.119113 1.075751 3.056190 2.433794 0.000000 6 C 2.409115 1.384894 2.702515 3.373974 2.117434 7 H 3.375022 2.126978 3.754578 4.246697 2.433517 8 H 2.702104 2.125880 2.551848 3.753788 3.055705 9 C 3.169671 2.708439 3.461787 4.054674 3.232369 10 C 2.708783 2.910221 2.798038 3.505582 3.604330 11 H 3.457667 2.792593 4.025194 4.171271 2.942569 12 H 4.053853 3.502448 4.174802 5.014001 4.067752 13 H 3.232976 3.604367 2.948494 4.071342 4.452836 14 C 2.058472 2.708727 2.413817 2.491548 3.232904 15 H 2.491616 3.505585 2.566803 2.668498 4.071323 16 H 2.413806 2.797952 3.115298 2.566717 2.948377 6 7 8 9 10 6 C 0.000000 7 H 1.075342 0.000000 8 H 1.074505 1.804804 0.000000 9 C 2.061141 2.490836 2.411890 0.000000 10 C 2.708441 3.502444 2.792613 1.384902 0.000000 11 H 2.411879 2.562441 3.110484 1.074506 2.125879 12 H 2.490847 2.662800 2.562467 1.075342 2.126997 13 H 3.232412 4.067790 2.942640 2.117447 1.075749 14 C 3.169621 4.053804 3.457626 2.409124 1.387483 15 H 4.054667 5.013985 4.171278 3.373971 2.128184 16 H 3.461716 4.174724 4.025137 2.702501 2.127101 11 12 13 14 15 11 H 0.000000 12 H 1.804801 0.000000 13 H 3.055707 2.433552 0.000000 14 C 2.702117 3.375038 2.119099 0.000000 15 H 3.753779 4.246701 2.433765 1.075432 0.000000 16 H 2.551836 3.754569 3.056161 1.074727 1.804601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.997235 1.204950 -0.255205 2 6 0 -1.428232 -0.001147 0.278345 3 1 0 -0.834815 1.276849 -1.315151 4 1 0 -1.318822 2.122922 0.203574 5 1 0 -1.822079 -0.001382 1.279407 6 6 0 -0.998109 -1.204164 -0.256143 7 1 0 -1.315795 -2.123773 0.201847 8 1 0 -0.830162 -1.274995 -1.315076 9 6 0 0.998358 -1.203983 0.256129 10 6 0 1.428252 -0.000862 -0.278330 11 1 0 0.830411 -1.274856 1.315060 12 1 0 1.316224 -2.123530 -0.201859 13 1 0 1.822151 -0.000988 -1.279368 14 6 0 0.996955 1.205141 0.255195 15 1 0 1.318440 2.123170 -0.203525 16 1 0 0.834507 1.276976 1.315142 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6027105 3.9283672 2.4341807 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8039935025 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619003946 A.U. after 11 cycles Convg = 0.4406D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000581788 0.002724671 -0.002346520 2 6 -0.001358673 0.002660822 -0.000681897 3 1 -0.000564554 -0.000097671 0.000156024 4 1 -0.000030360 0.000255853 -0.000545565 5 1 -0.000105378 -0.000079711 0.000089254 6 6 0.002251297 0.002061462 0.000332781 7 1 0.000326152 0.000377212 0.000244791 8 1 -0.000386963 -0.000120060 0.000352354 9 6 -0.000779978 -0.001266871 0.002681964 10 6 0.000883200 -0.002926135 -0.000298836 11 1 0.000485744 0.000172749 -0.000150606 12 1 0.000050166 -0.000173314 0.000522881 13 1 0.000121356 0.000087187 -0.000061929 14 6 -0.001593502 -0.003251978 0.000299681 15 1 -0.000336034 -0.000460508 -0.000214144 16 1 0.000455738 0.000036295 -0.000380232 ------------------------------------------------------------------- Cartesian Forces: Max 0.003251978 RMS 0.001179816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002530259 RMS 0.000838575 Search for a saddle point. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04040 0.00394 0.01601 0.01716 0.01730 Eigenvalues --- 0.01973 0.02052 0.02094 0.02196 0.02458 Eigenvalues --- 0.02479 0.02522 0.02731 0.02790 0.02954 Eigenvalues --- 0.03232 0.09791 0.12852 0.13539 0.14182 Eigenvalues --- 0.14709 0.14868 0.15247 0.15324 0.15491 Eigenvalues --- 0.15635 0.15880 0.18855 0.32398 0.32654 Eigenvalues --- 0.33138 0.33363 0.33662 0.34750 0.35739 Eigenvalues --- 0.36469 0.36482 0.36665 0.43534 0.44688 Eigenvalues --- 0.45128 0.463111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11065 -0.00158 -0.00647 0.15309 0.37814 R6 R7 R8 R9 R10 1 0.21529 0.10226 0.00011 0.10725 -0.15745 R11 R12 R13 R14 R15 1 0.02698 0.15310 -0.03075 -0.03074 0.10227 R16 R17 R18 R19 R20 1 0.21524 0.00600 0.00062 -0.37628 -0.15742 R21 R22 R23 R24 R25 1 -0.10179 -0.22489 -0.22485 -0.10181 0.02698 R26 R27 R28 R29 R30 1 0.10725 0.00062 0.00600 0.00011 -0.11066 R31 R32 A1 A2 A3 1 -0.00648 -0.00158 0.05770 0.05776 0.02630 A4 A5 A6 A7 A8 1 0.00990 0.00035 -0.01038 -0.05371 -0.05438 A9 A10 A11 A12 A13 1 -0.02640 -0.05437 -0.05373 -0.02640 -0.01037 A14 A15 A16 A17 A18 1 0.00035 0.00990 0.05779 0.05769 0.02630 D1 D2 D3 D4 D5 1 -0.11650 -0.11409 0.15962 0.16203 0.15738 D6 D7 D8 D9 D10 1 -0.11057 0.15587 -0.11208 -0.11212 -0.11061 D11 D12 D13 D14 D15 1 0.15583 0.15735 0.16200 -0.11407 0.15960 D16 1 -0.11648 RFO step: Lambda0=4.553771779D-06 Lambda=-1.39404555D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.638 Iteration 1 RMS(Cart)= 0.02376577 RMS(Int)= 0.00017536 Iteration 2 RMS(Cart)= 0.00011176 RMS(Int)= 0.00002778 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62196 0.00212 0.00000 0.00548 0.00549 2.62745 R2 2.03094 -0.00068 0.00000 -0.00310 -0.00310 2.02784 R3 2.03229 0.00072 0.00000 0.00164 0.00164 2.03393 R4 5.11886 -0.00139 0.00000 -0.08599 -0.08599 5.03286 R5 3.88995 -0.00136 0.00000 -0.08742 -0.08737 3.80258 R6 4.70847 -0.00092 0.00000 -0.09143 -0.09143 4.61704 R7 4.56143 0.00008 0.00000 -0.02943 -0.02942 4.53201 R8 2.03288 0.00015 0.00000 0.00020 0.00020 2.03307 R9 2.61707 0.00253 0.00000 0.00769 0.00771 2.62478 R10 5.11821 -0.00111 0.00000 -0.08568 -0.08567 5.03254 R11 5.27724 0.00032 0.00000 -0.03608 -0.03612 5.24111 R12 5.11875 -0.00139 0.00000 -0.08589 -0.08589 5.03286 R13 5.28736 0.00025 0.00000 -0.04147 -0.04150 5.24586 R14 5.28753 0.00025 0.00000 -0.04163 -0.04166 5.24587 R15 4.56145 0.00008 0.00000 -0.02945 -0.02944 4.53201 R16 4.70834 -0.00091 0.00000 -0.09131 -0.09131 4.61703 R17 2.03210 0.00063 0.00000 0.00161 0.00162 2.03372 R18 2.03052 -0.00075 0.00000 -0.00289 -0.00288 2.02764 R19 3.89499 -0.00098 0.00000 -0.09061 -0.09056 3.80443 R20 5.11821 -0.00111 0.00000 -0.08568 -0.08567 5.03254 R21 4.55779 0.00033 0.00000 -0.02851 -0.02850 4.52929 R22 4.70702 -0.00069 0.00000 -0.09031 -0.09032 4.61670 R23 4.70700 -0.00069 0.00000 -0.09028 -0.09029 4.61671 R24 4.55781 0.00033 0.00000 -0.02855 -0.02854 4.52928 R25 5.27727 0.00032 0.00000 -0.03613 -0.03617 5.24110 R26 2.61709 0.00252 0.00000 0.00769 0.00770 2.62479 R27 2.03052 -0.00075 0.00000 -0.00289 -0.00288 2.02764 R28 2.03210 0.00063 0.00000 0.00161 0.00162 2.03372 R29 2.03287 0.00015 0.00000 0.00020 0.00020 2.03307 R30 2.62196 0.00212 0.00000 0.00548 0.00549 2.62746 R31 2.03227 0.00073 0.00000 0.00165 0.00165 2.03392 R32 2.03094 -0.00068 0.00000 -0.00310 -0.00310 2.02784 A1 2.07642 -0.00003 0.00000 -0.00099 -0.00101 2.07541 A2 2.07723 0.00031 0.00000 -0.00106 -0.00109 2.07613 A3 1.99195 -0.00030 0.00000 -0.00526 -0.00530 1.98666 A4 2.06209 -0.00045 0.00000 0.00005 0.00002 2.06211 A5 2.10624 0.00120 0.00000 -0.00253 -0.00252 2.10372 A6 2.06311 -0.00049 0.00000 -0.00053 -0.00056 2.06255 A7 2.07915 0.00036 0.00000 -0.00201 -0.00208 2.07707 A8 2.07848 0.00002 0.00000 -0.00218 -0.00223 2.07625 A9 1.99274 -0.00027 0.00000 -0.00575 -0.00582 1.98691 A10 2.07847 0.00002 0.00000 -0.00217 -0.00222 2.07625 A11 2.07917 0.00036 0.00000 -0.00203 -0.00210 2.07707 A12 1.99273 -0.00027 0.00000 -0.00574 -0.00582 1.98691 A13 2.06312 -0.00049 0.00000 -0.00054 -0.00057 2.06255 A14 2.10624 0.00120 0.00000 -0.00253 -0.00252 2.10372 A15 2.06206 -0.00044 0.00000 0.00007 0.00004 2.06210 A16 2.07721 0.00031 0.00000 -0.00104 -0.00107 2.07613 A17 2.07638 -0.00002 0.00000 -0.00096 -0.00097 2.07541 A18 1.99194 -0.00030 0.00000 -0.00525 -0.00529 1.98666 D1 -2.87732 0.00014 0.00000 0.00579 0.00579 -2.87153 D2 0.61032 -0.00060 0.00000 0.01557 0.01559 0.62591 D3 -0.30657 0.00001 0.00000 -0.00968 -0.00968 -0.31625 D4 -3.10211 -0.00073 0.00000 0.00010 0.00011 -3.10199 D5 3.09832 0.00064 0.00000 0.00238 0.00237 3.10069 D6 -0.60476 0.00078 0.00000 -0.01862 -0.01863 -0.62339 D7 0.30298 -0.00011 0.00000 0.01206 0.01205 0.31503 D8 2.88308 0.00002 0.00000 -0.00894 -0.00895 2.87414 D9 2.88305 0.00002 0.00000 -0.00891 -0.00891 2.87413 D10 -0.60481 0.00078 0.00000 -0.01857 -0.01859 -0.62340 D11 0.30294 -0.00011 0.00000 0.01209 0.01208 0.31502 D12 3.09827 0.00065 0.00000 0.00242 0.00241 3.10068 D13 -3.10219 -0.00073 0.00000 0.00018 0.00019 -3.10200 D14 0.61037 -0.00060 0.00000 0.01553 0.01554 0.62591 D15 -0.30666 0.00002 0.00000 -0.00959 -0.00960 -0.31626 D16 -2.87728 0.00014 0.00000 0.00575 0.00575 -2.87153 Item Value Threshold Converged? Maximum Force 0.002530 0.000450 NO RMS Force 0.000839 0.000300 NO Maximum Displacement 0.069993 0.001800 NO RMS Displacement 0.023812 0.001200 NO Predicted change in Energy=-6.666944D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008160 0.093464 -0.018446 2 6 0 0.000772 0.044267 1.371043 3 1 0 0.925450 0.045368 -0.545294 4 1 0 -0.831008 -0.352046 -0.550310 5 1 0 -0.925829 -0.161302 1.877620 6 6 0 1.022174 0.649376 2.092036 7 1 0 0.984767 0.629127 3.167393 8 1 0 2.017881 0.637405 1.692397 9 6 0 0.642429 2.598957 1.763432 10 6 0 0.634014 2.647987 0.375346 11 1 0 -0.291019 2.644554 2.290578 12 1 0 1.465120 3.043234 2.296348 13 1 0 1.560566 2.853529 -0.131329 14 6 0 -0.388075 2.042054 -0.346712 15 1 0 -0.350029 2.063793 -1.422125 16 1 0 -1.384155 2.056418 0.052201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390389 0.000000 3 H 1.073084 2.127764 0.000000 4 H 1.076307 2.130849 1.800863 0.000000 5 H 2.121813 1.075857 3.056216 2.437256 0.000000 6 C 2.413455 1.388975 2.707340 3.379219 2.120823 7 H 3.379706 2.130066 3.758768 4.252182 2.436939 8 H 2.706972 2.126925 2.559526 3.758313 3.055760 9 C 3.142587 2.663106 3.454147 4.029000 3.176712 10 C 2.663277 2.858630 2.775993 3.464582 3.547117 11 H 3.452486 2.773478 4.034568 4.164354 2.906260 12 H 4.028644 3.463280 4.165738 4.990350 4.020077 13 H 3.176728 3.547116 2.908695 4.021304 4.394001 14 C 2.012236 2.663275 2.398236 2.443227 3.176729 15 H 2.443232 3.464583 2.543564 2.612983 4.021307 16 H 2.398237 2.775990 3.120192 2.543559 2.908694 6 7 8 9 10 6 C 0.000000 7 H 1.076198 0.000000 8 H 1.072980 1.800835 0.000000 9 C 2.013220 2.443058 2.396790 0.000000 10 C 2.663107 3.463286 2.773472 1.388977 0.000000 11 H 2.396796 2.541335 3.117288 1.072980 2.126925 12 H 2.443051 2.611010 2.541321 1.076198 2.130072 13 H 3.176714 4.020084 2.906255 2.120826 1.075856 14 C 3.142586 4.028646 3.452481 2.413459 1.390391 15 H 4.029001 4.990353 4.164352 3.379223 2.130851 16 H 3.454145 4.165738 4.034562 2.707343 2.127765 11 12 13 14 15 11 H 0.000000 12 H 1.800835 0.000000 13 H 3.055761 2.436947 0.000000 14 C 2.706977 3.379713 2.121811 0.000000 15 H 3.758315 4.252189 2.437255 1.076306 0.000000 16 H 2.559528 3.758773 3.056216 1.073087 1.800864 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.972669 1.206956 -0.257264 2 6 0 -1.401035 -0.000476 0.282912 3 1 0 -0.833511 1.280114 -1.318769 4 1 0 -1.290466 2.126038 0.203963 5 1 0 -1.777987 -0.000420 1.290571 6 6 0 -0.973201 -1.206498 -0.257197 7 1 0 -1.289532 -2.126144 0.203658 8 1 0 -0.831561 -1.279411 -1.318285 9 6 0 0.973194 -1.206506 0.257197 10 6 0 1.401037 -0.000483 -0.282912 11 1 0 0.831562 -1.279418 1.318286 12 1 0 1.289511 -2.126156 -0.203660 13 1 0 1.777988 -0.000426 -1.290570 14 6 0 0.972674 1.206953 0.257263 15 1 0 1.290480 2.126033 -0.203960 16 1 0 0.833516 1.280109 1.318771 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5803699 4.0739548 2.4875916 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1119093010 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619187551 A.U. after 11 cycles Convg = 0.5721D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002699868 0.000190602 0.001954900 2 6 0.000396780 -0.002605878 0.000033996 3 1 0.000788023 0.000612760 -0.000523312 4 1 0.000333862 -0.000460009 0.000214804 5 1 0.000063309 -0.000101546 -0.000010166 6 6 -0.002660422 -0.000659619 0.001191141 7 1 0.000120693 -0.000560344 -0.000112439 8 1 0.000817256 0.000543315 -0.000560669 9 6 0.002449469 0.000545898 -0.001623733 10 6 -0.000740319 0.002419523 -0.000735737 11 1 -0.000830794 -0.000551274 0.000532707 12 1 -0.000271224 0.000479761 -0.000196167 13 1 -0.000067170 0.000099282 0.000001151 14 6 0.003211775 0.000088170 -0.000900736 15 1 -0.000141982 0.000563118 0.000176579 16 1 -0.000769389 -0.000603759 0.000557681 ------------------------------------------------------------------- Cartesian Forces: Max 0.003211775 RMS 0.001123459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001615217 RMS 0.000697155 Search for a saddle point. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04031 0.00291 0.01599 0.01721 0.01733 Eigenvalues --- 0.01999 0.02052 0.02096 0.02198 0.02467 Eigenvalues --- 0.02511 0.02546 0.02764 0.02832 0.03121 Eigenvalues --- 0.03768 0.09850 0.12964 0.13503 0.14142 Eigenvalues --- 0.14732 0.14869 0.15293 0.15321 0.15487 Eigenvalues --- 0.15625 0.15896 0.18945 0.32336 0.32478 Eigenvalues --- 0.32795 0.32978 0.33586 0.34690 0.35667 Eigenvalues --- 0.36472 0.36482 0.36697 0.43646 0.44910 Eigenvalues --- 0.45047 0.462611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11112 -0.00138 -0.00663 0.15424 0.37819 R6 R7 R8 R9 R10 1 0.21688 0.10118 0.00009 0.10724 -0.15557 R11 R12 R13 R14 R15 1 0.02609 0.15425 -0.03040 -0.03038 0.10119 R16 R17 R18 R19 R20 1 0.21684 0.00588 0.00117 -0.37622 -0.15553 R21 R22 R23 R24 R25 1 -0.10426 -0.22513 -0.22509 -0.10428 0.02609 R26 R27 R28 R29 R30 1 0.10724 0.00117 0.00588 0.00009 -0.11113 R31 R32 A1 A2 A3 1 -0.00664 -0.00139 0.05841 0.05929 0.02741 A4 A5 A6 A7 A8 1 0.00984 0.00003 -0.01010 -0.05554 -0.05579 A9 A10 A11 A12 A13 1 -0.02795 -0.05578 -0.05556 -0.02794 -0.01010 A14 A15 A16 A17 A18 1 0.00003 0.00983 0.05931 0.05840 0.02740 D1 D2 D3 D4 D5 1 -0.11598 -0.11322 0.15874 0.16150 0.15607 D6 D7 D8 D9 D10 1 -0.11040 0.15487 -0.11160 -0.11164 -0.11043 D11 D12 D13 D14 D15 1 0.15483 0.15604 0.16148 -0.11321 0.15872 D16 1 -0.11597 RFO step: Lambda0=9.405731008D-07 Lambda=-4.33773795D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01755852 RMS(Int)= 0.00017021 Iteration 2 RMS(Cart)= 0.00015954 RMS(Int)= 0.00005843 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62745 -0.00120 0.00000 -0.00079 -0.00076 2.62669 R2 2.02784 0.00162 0.00000 0.00415 0.00418 2.03201 R3 2.03393 -0.00059 0.00000 -0.00122 -0.00120 2.03273 R4 5.03286 0.00120 0.00000 0.01219 0.01211 5.04498 R5 3.80258 0.00008 0.00000 -0.03081 -0.03055 3.77203 R6 4.61704 0.00071 0.00000 -0.00487 -0.00491 4.61213 R7 4.53201 -0.00108 0.00000 -0.06984 -0.06992 4.46209 R8 2.03307 -0.00004 0.00000 -0.00011 -0.00011 2.03296 R9 2.62478 -0.00083 0.00000 0.00148 0.00151 2.62629 R10 5.03254 0.00135 0.00000 0.01134 0.01126 5.04380 R11 5.24111 -0.00031 0.00000 -0.02231 -0.02225 5.21886 R12 5.03286 0.00120 0.00000 0.01221 0.01214 5.04500 R13 5.24586 -0.00034 0.00000 -0.02569 -0.02564 5.22022 R14 5.24587 -0.00034 0.00000 -0.02575 -0.02570 5.22017 R15 4.53201 -0.00108 0.00000 -0.06986 -0.06994 4.46207 R16 4.61703 0.00072 0.00000 -0.00483 -0.00487 4.61216 R17 2.03372 -0.00056 0.00000 -0.00102 -0.00100 2.03272 R18 2.02764 0.00154 0.00000 0.00425 0.00427 2.03191 R19 3.80443 0.00026 0.00000 -0.03368 -0.03345 3.77098 R20 5.03254 0.00135 0.00000 0.01133 0.01124 5.04379 R21 4.52929 -0.00089 0.00000 -0.06729 -0.06736 4.46193 R22 4.61670 0.00078 0.00000 -0.00594 -0.00597 4.61073 R23 4.61671 0.00078 0.00000 -0.00595 -0.00598 4.61073 R24 4.52928 -0.00089 0.00000 -0.06729 -0.06736 4.46192 R25 5.24110 -0.00031 0.00000 -0.02232 -0.02227 5.21884 R26 2.62479 -0.00083 0.00000 0.00148 0.00150 2.62629 R27 2.02764 0.00154 0.00000 0.00425 0.00427 2.03191 R28 2.03372 -0.00056 0.00000 -0.00102 -0.00100 2.03272 R29 2.03307 -0.00004 0.00000 -0.00011 -0.00011 2.03296 R30 2.62746 -0.00120 0.00000 -0.00080 -0.00077 2.62669 R31 2.03392 -0.00059 0.00000 -0.00122 -0.00120 2.03273 R32 2.02784 0.00161 0.00000 0.00414 0.00417 2.03201 A1 2.07541 -0.00023 0.00000 -0.00305 -0.00310 2.07231 A2 2.07613 0.00001 0.00000 0.00011 0.00009 2.07622 A3 1.98666 -0.00003 0.00000 -0.00234 -0.00234 1.98431 A4 2.06211 0.00027 0.00000 0.00096 0.00097 2.06308 A5 2.10372 -0.00068 0.00000 -0.00536 -0.00544 2.09829 A6 2.06255 0.00027 0.00000 0.00087 0.00087 2.06342 A7 2.07707 0.00003 0.00000 -0.00072 -0.00075 2.07632 A8 2.07625 -0.00017 0.00000 -0.00381 -0.00388 2.07238 A9 1.98691 -0.00002 0.00000 -0.00285 -0.00287 1.98405 A10 2.07625 -0.00017 0.00000 -0.00380 -0.00387 2.07238 A11 2.07707 0.00003 0.00000 -0.00073 -0.00076 2.07631 A12 1.98691 -0.00002 0.00000 -0.00285 -0.00286 1.98405 A13 2.06255 0.00027 0.00000 0.00086 0.00087 2.06342 A14 2.10372 -0.00068 0.00000 -0.00536 -0.00544 2.09829 A15 2.06210 0.00027 0.00000 0.00097 0.00097 2.06308 A16 2.07613 0.00001 0.00000 0.00011 0.00009 2.07622 A17 2.07541 -0.00023 0.00000 -0.00304 -0.00309 2.07232 A18 1.98666 -0.00003 0.00000 -0.00234 -0.00234 1.98431 D1 -2.87153 0.00027 0.00000 0.00650 0.00652 -2.86501 D2 0.62591 0.00065 0.00000 0.01734 0.01736 0.64327 D3 -0.31625 -0.00019 0.00000 -0.00394 -0.00396 -0.32021 D4 -3.10199 0.00019 0.00000 0.00690 0.00687 -3.09512 D5 3.10069 -0.00024 0.00000 -0.00530 -0.00528 3.09541 D6 -0.62339 -0.00055 0.00000 -0.01986 -0.01986 -0.64325 D7 0.31503 0.00013 0.00000 0.00553 0.00554 0.32057 D8 2.87414 -0.00017 0.00000 -0.00903 -0.00904 2.86510 D9 2.87413 -0.00017 0.00000 -0.00902 -0.00902 2.86511 D10 -0.62340 -0.00054 0.00000 -0.01984 -0.01984 -0.64324 D11 0.31502 0.00013 0.00000 0.00555 0.00556 0.32058 D12 3.10068 -0.00024 0.00000 -0.00528 -0.00526 3.09542 D13 -3.10200 0.00019 0.00000 0.00692 0.00689 -3.09510 D14 0.62591 0.00065 0.00000 0.01734 0.01735 0.64326 D15 -0.31626 -0.00019 0.00000 -0.00392 -0.00394 -0.32019 D16 -2.87153 0.00027 0.00000 0.00650 0.00652 -2.86501 Item Value Threshold Converged? Maximum Force 0.001615 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.054816 0.001800 NO RMS Displacement 0.017515 0.001200 NO Predicted change in Energy=-2.217276D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021892 0.100424 -0.011472 2 6 0 -0.005963 0.033645 1.376817 3 1 0 0.913018 0.064755 -0.541501 4 1 0 -0.838936 -0.351832 -0.545305 5 1 0 -0.926956 -0.190309 1.885695 6 6 0 1.007503 0.656352 2.095560 7 1 0 0.976703 0.628414 3.170424 8 1 0 2.004108 0.654069 1.691931 9 6 0 0.655755 2.591255 1.757154 10 6 0 0.640516 2.658474 0.369092 11 1 0 -0.279336 2.626763 2.286767 12 1 0 1.472365 3.043513 2.291634 13 1 0 1.561610 2.882464 -0.139587 14 6 0 -0.372777 2.035952 -0.350464 15 1 0 -0.341205 2.064048 -1.425307 16 1 0 -1.369614 2.038198 0.052737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389986 0.000000 3 H 1.075295 2.127308 0.000000 4 H 1.075674 2.130021 1.800806 0.000000 5 H 2.122006 1.075797 3.056443 2.437949 0.000000 6 C 2.410041 1.389773 2.704257 3.376380 2.122029 7 H 3.376452 2.129884 3.755017 4.250184 2.438186 8 H 2.704216 2.127113 2.554601 3.754992 3.056412 9 C 3.129135 2.669063 3.425376 4.024572 3.202904 10 C 2.669688 2.884991 2.762393 3.476614 3.587843 11 H 3.424992 2.761703 3.998086 4.147989 2.918247 12 H 4.024783 3.475867 4.148798 4.991864 4.047114 13 H 3.203691 3.587832 2.919193 4.048197 4.442596 14 C 1.996072 2.669698 2.361225 2.440652 3.203710 15 H 2.440636 3.476611 2.520191 2.618896 4.048205 16 H 2.361238 2.762420 3.075387 2.520221 2.919233 6 7 8 9 10 6 C 0.000000 7 H 1.075667 0.000000 8 H 1.075241 1.800600 0.000000 9 C 1.995519 2.439894 2.361144 0.000000 10 C 2.669057 3.475863 2.761689 1.389772 0.000000 11 H 2.361151 2.520294 3.075625 1.075242 2.127113 12 H 2.439894 2.617376 2.520285 1.075667 2.129882 13 H 3.202889 4.047102 2.918220 2.122029 1.075798 14 C 3.129138 4.024787 3.424991 2.410041 1.389985 15 H 4.024566 4.991860 4.147976 3.376379 2.130020 16 H 3.425392 4.148815 3.998096 2.704262 2.127310 11 12 13 14 15 11 H 0.000000 12 H 1.800600 0.000000 13 H 3.056413 2.438184 0.000000 14 C 2.704215 3.376450 2.122005 0.000000 15 H 3.754993 4.250181 2.437947 1.075673 0.000000 16 H 2.554605 3.755019 3.056444 1.075295 1.800807 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.964397 1.205124 -0.256864 2 6 0 -1.417683 -0.000189 0.266410 3 1 0 -0.794953 1.277640 -1.316246 4 1 0 -1.295287 2.125008 0.191911 5 1 0 -1.829062 -0.000296 1.260446 6 6 0 -0.964023 -1.204917 -0.257316 7 1 0 -1.294729 -2.125176 0.190810 8 1 0 -0.794524 -1.276961 -1.316667 9 6 0 0.963993 -1.204941 0.257318 10 6 0 1.417677 -0.000224 -0.266414 11 1 0 0.794501 -1.276980 1.316671 12 1 0 1.294677 -2.125207 -0.190809 13 1 0 1.829041 -0.000341 -1.260456 14 6 0 0.964433 1.205100 0.256867 15 1 0 1.295329 2.124975 -0.191921 16 1 0 0.795005 1.277625 1.316251 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6080359 4.0715656 2.4844771 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2870388948 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619093652 A.U. after 11 cycles Convg = 0.8940D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003032261 -0.001596308 -0.001557572 2 6 -0.000860460 0.001438816 -0.000227126 3 1 -0.000536283 -0.001256261 0.000499044 4 1 -0.000255417 -0.000173605 -0.000163068 5 1 -0.000076139 0.000063966 0.000042968 6 6 0.003508518 -0.001299432 -0.000614035 7 1 -0.000020753 -0.000058910 0.000359993 8 1 -0.000431222 -0.001207232 0.000608989 9 6 -0.002944032 0.001604476 0.001770437 10 6 0.000659927 -0.001545141 -0.000182221 11 1 0.000491338 0.001239245 -0.000486722 12 1 0.000270685 0.000193538 0.000151623 13 1 0.000093002 -0.000054771 -0.000008275 14 6 -0.003403833 0.001393543 0.000795706 15 1 0.000005975 0.000040207 -0.000347224 16 1 0.000466433 0.001217870 -0.000642518 ------------------------------------------------------------------- Cartesian Forces: Max 0.003508518 RMS 0.001221264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001645187 RMS 0.000702657 Search for a saddle point. Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.04020 0.00387 0.01598 0.01719 0.01731 Eigenvalues --- 0.02012 0.02054 0.02097 0.02206 0.02477 Eigenvalues --- 0.02536 0.02566 0.02788 0.02860 0.03157 Eigenvalues --- 0.05152 0.09499 0.12994 0.13430 0.14077 Eigenvalues --- 0.14580 0.14741 0.15179 0.15313 0.15428 Eigenvalues --- 0.15604 0.15828 0.18880 0.32222 0.32485 Eigenvalues --- 0.32981 0.33216 0.33566 0.34666 0.35693 Eigenvalues --- 0.36481 0.36482 0.37276 0.43652 0.45068 Eigenvalues --- 0.45224 0.462291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.11069 0.00185 0.00630 -0.15213 -0.37623 R6 R7 R8 R9 R10 1 -0.21419 -0.09891 -0.00011 -0.10755 0.15822 R11 R12 R13 R14 R15 1 -0.02416 -0.15214 0.03176 0.03174 -0.09892 R16 R17 R18 R19 R20 1 -0.21415 -0.00582 -0.00058 0.38009 0.15818 R21 R22 R23 R24 R25 1 0.10593 0.22729 0.22725 0.10595 -0.02416 R26 R27 R28 R29 R30 1 -0.10756 -0.00058 -0.00582 -0.00011 0.11070 R31 R32 A1 A2 A3 1 0.00631 0.00186 -0.05955 -0.05889 -0.02873 A4 A5 A6 A7 A8 1 -0.00972 0.00005 0.00998 0.05580 0.05731 A9 A10 A11 A12 A13 1 0.02988 0.05730 0.05582 0.02988 0.00998 A14 A15 A16 A17 A18 1 0.00005 -0.00972 -0.05891 -0.05953 -0.02872 D1 D2 D3 D4 D5 1 0.11494 0.11193 -0.15819 -0.16120 -0.15594 D6 D7 D8 D9 D10 1 0.11000 -0.15488 0.11105 0.11109 0.11003 D11 D12 D13 D14 D15 1 -0.15485 -0.15591 -0.16117 0.11193 -0.15818 D16 1 0.11493 RFO step: Lambda0=1.131785013D-08 Lambda=-5.59351522D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01647227 RMS(Int)= 0.00010017 Iteration 2 RMS(Cart)= 0.00009173 RMS(Int)= 0.00004352 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62669 0.00093 0.00000 -0.00258 -0.00261 2.62408 R2 2.03201 -0.00165 0.00000 -0.00016 -0.00016 2.03185 R3 2.03273 0.00045 0.00000 0.00015 0.00015 2.03288 R4 5.04498 -0.00086 0.00000 0.04054 0.04053 5.08551 R5 3.77203 0.00033 0.00000 0.08140 0.08136 3.85339 R6 4.61213 -0.00016 0.00000 0.06383 0.06382 4.67596 R7 4.46209 0.00151 0.00000 0.08035 0.08031 4.54241 R8 2.03296 0.00007 0.00000 0.00009 0.00009 2.03306 R9 2.62629 0.00112 0.00000 -0.00305 -0.00308 2.62321 R10 5.04380 -0.00080 0.00000 0.03742 0.03739 5.08119 R11 5.21886 0.00059 0.00000 0.04118 0.04126 5.26012 R12 5.04500 -0.00086 0.00000 0.04051 0.04050 5.08550 R13 5.22022 0.00055 0.00000 0.04770 0.04777 5.26799 R14 5.22017 0.00056 0.00000 0.04780 0.04787 5.26804 R15 4.46207 0.00151 0.00000 0.08041 0.08037 4.54244 R16 4.61216 -0.00016 0.00000 0.06381 0.06381 4.67597 R17 2.03272 0.00046 0.00000 -0.00005 -0.00005 2.03267 R18 2.03191 -0.00161 0.00000 -0.00048 -0.00048 2.03143 R19 3.77098 0.00029 0.00000 0.07859 0.07857 3.84955 R20 5.04379 -0.00080 0.00000 0.03744 0.03742 5.08120 R21 4.46193 0.00150 0.00000 0.07762 0.07758 4.53951 R22 4.61073 -0.00016 0.00000 0.05986 0.05986 4.67060 R23 4.61073 -0.00016 0.00000 0.05987 0.05988 4.67061 R24 4.46192 0.00150 0.00000 0.07763 0.07759 4.53950 R25 5.21884 0.00059 0.00000 0.04121 0.04129 5.26012 R26 2.62629 0.00112 0.00000 -0.00305 -0.00308 2.62321 R27 2.03191 -0.00161 0.00000 -0.00048 -0.00048 2.03143 R28 2.03272 0.00046 0.00000 -0.00004 -0.00005 2.03267 R29 2.03296 0.00007 0.00000 0.00010 0.00010 2.03306 R30 2.62669 0.00093 0.00000 -0.00258 -0.00260 2.62409 R31 2.03273 0.00045 0.00000 0.00016 0.00016 2.03288 R32 2.03201 -0.00165 0.00000 -0.00016 -0.00016 2.03185 A1 2.07231 0.00013 0.00000 0.00349 0.00341 2.07573 A2 2.07622 -0.00006 0.00000 0.00210 0.00207 2.07829 A3 1.98431 0.00007 0.00000 0.00388 0.00385 1.98816 A4 2.06308 -0.00013 0.00000 -0.00108 -0.00111 2.06197 A5 2.09829 0.00049 0.00000 0.00817 0.00805 2.10634 A6 2.06342 -0.00018 0.00000 -0.00082 -0.00085 2.06257 A7 2.07632 -0.00008 0.00000 0.00240 0.00236 2.07868 A8 2.07238 0.00011 0.00000 0.00369 0.00360 2.07598 A9 1.98405 0.00010 0.00000 0.00398 0.00394 1.98798 A10 2.07238 0.00011 0.00000 0.00369 0.00360 2.07598 A11 2.07631 -0.00008 0.00000 0.00240 0.00236 2.07868 A12 1.98405 0.00010 0.00000 0.00398 0.00394 1.98798 A13 2.06342 -0.00018 0.00000 -0.00082 -0.00085 2.06257 A14 2.09829 0.00049 0.00000 0.00816 0.00804 2.10633 A15 2.06308 -0.00013 0.00000 -0.00107 -0.00110 2.06197 A16 2.07622 -0.00006 0.00000 0.00211 0.00208 2.07830 A17 2.07232 0.00012 0.00000 0.00349 0.00341 2.07573 A18 1.98431 0.00007 0.00000 0.00388 0.00385 1.98816 D1 -2.86501 -0.00014 0.00000 -0.00755 -0.00757 -2.87259 D2 0.64327 -0.00067 0.00000 -0.02623 -0.02630 0.61697 D3 -0.32021 0.00011 0.00000 0.01071 0.01073 -0.30948 D4 -3.09512 -0.00041 0.00000 -0.00798 -0.00799 -3.10311 D5 3.09541 0.00043 0.00000 0.00886 0.00887 3.10428 D6 -0.64325 0.00071 0.00000 0.02820 0.02826 -0.61498 D7 0.32057 -0.00010 0.00000 -0.00978 -0.00981 0.31076 D8 2.86510 0.00017 0.00000 0.00956 0.00959 2.87469 D9 2.86511 0.00017 0.00000 0.00955 0.00957 2.87468 D10 -0.64324 0.00071 0.00000 0.02817 0.02824 -0.61500 D11 0.32058 -0.00010 0.00000 -0.00979 -0.00982 0.31076 D12 3.09542 0.00043 0.00000 0.00884 0.00885 3.10427 D13 -3.09510 -0.00041 0.00000 -0.00798 -0.00799 -3.10310 D14 0.64326 -0.00067 0.00000 -0.02625 -0.02632 0.61695 D15 -0.32019 0.00011 0.00000 0.01069 0.01072 -0.30947 D16 -2.86501 -0.00014 0.00000 -0.00757 -0.00760 -2.87261 Item Value Threshold Converged? Maximum Force 0.001645 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.041069 0.001800 NO RMS Displacement 0.016471 0.001200 NO Predicted change in Energy=-2.997374D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015252 0.079508 -0.011052 2 6 0 -0.002376 0.030059 1.376613 3 1 0 0.919287 0.043022 -0.541503 4 1 0 -0.836135 -0.368697 -0.542567 5 1 0 -0.925421 -0.186091 1.885253 6 6 0 1.016793 0.636982 2.097643 7 1 0 0.983241 0.612856 3.172492 8 1 0 2.012634 0.635615 1.692801 9 6 0 0.647593 2.611233 1.757381 10 6 0 0.637379 2.662318 0.370215 11 1 0 -0.287737 2.645281 2.286150 12 1 0 1.466692 3.059531 2.291340 13 1 0 1.561133 2.878850 -0.136975 14 6 0 -0.380795 2.056121 -0.353717 15 1 0 -0.344270 2.080782 -1.428570 16 1 0 -1.377867 2.058817 0.048669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388605 0.000000 3 H 1.075208 2.128098 0.000000 4 H 1.075753 2.130120 1.803059 0.000000 5 H 2.120123 1.075847 3.056891 2.436313 0.000000 6 C 2.412983 1.388145 2.706915 3.378674 2.120084 7 H 3.378816 2.129853 3.757999 4.251498 2.436861 8 H 2.706416 2.127660 2.557085 3.757791 3.056862 9 C 3.158536 2.688848 3.457512 4.046133 3.211814 10 C 2.691134 2.889795 2.787725 3.491628 3.584846 11 H 3.454645 2.783536 4.027937 4.169705 2.929851 12 H 4.046937 3.488924 4.174203 5.008671 4.052305 13 H 3.215146 3.584846 2.935562 4.056841 4.434661 14 C 2.039128 2.691129 2.403756 2.474417 3.215139 15 H 2.474411 3.491620 2.556547 2.650826 4.056830 16 H 2.403737 2.787700 3.112659 2.556532 2.935534 6 7 8 9 10 6 C 0.000000 7 H 1.075642 0.000000 8 H 1.074988 1.802679 0.000000 9 C 2.037094 2.471579 2.402202 0.000000 10 C 2.688856 3.488935 2.783538 1.388144 0.000000 11 H 2.402207 2.555726 3.111676 1.074988 2.127660 12 H 2.471573 2.645065 2.555714 1.075642 2.129849 13 H 3.211821 4.052314 2.929852 2.120085 1.075848 14 C 3.158540 4.046944 3.454646 2.412979 1.388608 15 H 4.046138 5.008678 4.169708 3.378677 2.130129 16 H 3.457500 4.174195 4.027924 2.706908 2.128103 11 12 13 14 15 11 H 0.000000 12 H 1.802679 0.000000 13 H 3.056863 2.436858 0.000000 14 C 2.706412 3.378812 2.120129 0.000000 15 H 3.757792 4.251501 2.436328 1.075756 0.000000 16 H 2.557077 3.757994 3.056900 1.075209 1.803064 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.987157 1.206781 0.255006 2 6 0 1.417762 -0.000682 -0.278696 3 1 0 0.830513 1.280016 1.316218 4 1 0 1.309845 2.125340 -0.202561 5 1 0 1.810298 -0.001509 -1.280376 6 6 0 0.985607 -1.206201 0.256946 7 1 0 1.307629 -2.126155 -0.198019 8 1 0 0.827044 -1.277066 1.317811 9 6 0 -0.985603 -1.206199 -0.256947 10 6 0 -1.417767 -0.000686 0.278698 11 1 0 -0.827046 -1.277063 -1.317813 12 1 0 -1.307619 -2.126154 0.198019 13 1 0 -1.810304 -0.001517 1.280378 14 6 0 -0.987160 1.206779 -0.255006 15 1 0 -1.309841 2.125344 0.202559 16 1 0 -0.830494 1.280011 -1.316215 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5890921 3.9890940 2.4542926 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2763535844 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619263821 A.U. after 12 cycles Convg = 0.7523D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001030554 0.001038906 -0.000543594 2 6 -0.000551412 0.000663012 -0.000526435 3 1 -0.000712972 0.000111219 0.000369881 4 1 -0.000093308 0.000185089 -0.000096537 5 1 -0.000038408 0.000044802 0.000050467 6 6 0.001043868 0.001258426 -0.000564495 7 1 -0.000037201 0.000144916 0.000138233 8 1 -0.000593416 -0.000006165 0.000241982 9 6 -0.000835870 -0.001145260 0.000989362 10 6 0.000085343 -0.000915952 -0.000424520 11 1 0.000556618 -0.000014194 -0.000317485 12 1 0.000155285 -0.000080694 0.000104286 13 1 0.000070108 -0.000027285 0.000015977 14 6 -0.000854374 -0.000946316 0.000899531 15 1 0.000023465 -0.000221787 -0.000044185 16 1 0.000751718 -0.000088716 -0.000292469 ------------------------------------------------------------------- Cartesian Forces: Max 0.001258426 RMS 0.000563403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000792458 RMS 0.000273830 Search for a saddle point. Step number 7 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 Eigenvalues --- -0.04051 0.00890 0.01600 0.01718 0.01731 Eigenvalues --- 0.02037 0.02053 0.02098 0.02198 0.02461 Eigenvalues --- 0.02526 0.02550 0.02748 0.02817 0.03130 Eigenvalues --- 0.05229 0.09772 0.13028 0.13513 0.14154 Eigenvalues --- 0.14704 0.14864 0.15259 0.15323 0.15488 Eigenvalues --- 0.15631 0.15878 0.18982 0.32339 0.32565 Eigenvalues --- 0.33015 0.33225 0.33633 0.34726 0.35710 Eigenvalues --- 0.36481 0.36483 0.37401 0.43736 0.45103 Eigenvalues --- 0.45514 0.462961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11176 -0.00128 -0.00655 0.15555 0.37958 R6 R7 R8 R9 R10 1 0.21775 0.10141 0.00012 0.10708 -0.15373 R11 R12 R13 R14 R15 1 0.02731 0.15557 -0.03032 -0.03031 0.10142 R16 R17 R18 R19 R20 1 0.21770 0.00608 0.00139 -0.37522 -0.15370 R21 R22 R23 R24 R25 1 -0.10364 -0.22269 -0.22266 -0.10365 0.02731 R26 R27 R28 R29 R30 1 0.10709 0.00139 0.00609 0.00012 -0.11178 R31 R32 A1 A2 A3 1 -0.00656 -0.00129 0.05815 0.05827 0.02664 A4 A5 A6 A7 A8 1 0.01039 -0.00062 -0.01011 -0.05497 -0.05576 A9 A10 A11 A12 A13 1 -0.02775 -0.05575 -0.05498 -0.02774 -0.01010 A14 A15 A16 A17 A18 1 -0.00062 0.01038 0.05829 0.05813 0.02663 D1 D2 D3 D4 D5 1 -0.11598 -0.11293 0.15916 0.16221 0.15672 D6 D7 D8 D9 D10 1 -0.11078 0.15580 -0.11171 -0.11175 -0.11081 D11 D12 D13 D14 D15 1 0.15576 0.15670 0.16218 -0.11292 0.15914 D16 1 -0.11596 RFO step: Lambda0=4.714906347D-07 Lambda=-1.13053089D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00661693 RMS(Int)= 0.00001350 Iteration 2 RMS(Cart)= 0.00001155 RMS(Int)= 0.00000518 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62408 0.00016 0.00000 0.00141 0.00141 2.62549 R2 2.03185 -0.00079 0.00000 -0.00202 -0.00203 2.02982 R3 2.03288 0.00024 0.00000 0.00038 0.00038 2.03326 R4 5.08551 -0.00052 0.00000 -0.02627 -0.02627 5.05923 R5 3.85339 -0.00025 0.00000 -0.03345 -0.03345 3.81994 R6 4.67596 -0.00034 0.00000 -0.03017 -0.03017 4.64579 R7 4.54241 0.00003 0.00000 -0.01933 -0.01933 4.52307 R8 2.03306 0.00005 0.00000 0.00005 0.00005 2.03311 R9 2.62321 0.00059 0.00000 0.00175 0.00175 2.62497 R10 5.08119 -0.00041 0.00000 -0.02296 -0.02296 5.05823 R11 5.26012 0.00002 0.00000 -0.01328 -0.01328 5.24684 R12 5.08550 -0.00052 0.00000 -0.02627 -0.02627 5.05923 R13 5.26799 -0.00012 0.00000 -0.01860 -0.01860 5.24939 R14 5.26804 -0.00012 0.00000 -0.01864 -0.01864 5.24939 R15 4.54244 0.00003 0.00000 -0.01937 -0.01937 4.52307 R16 4.67597 -0.00034 0.00000 -0.03019 -0.03018 4.64579 R17 2.03267 0.00033 0.00000 0.00057 0.00057 2.03324 R18 2.03143 -0.00067 0.00000 -0.00164 -0.00164 2.02979 R19 3.84955 -0.00038 0.00000 -0.03084 -0.03084 3.81871 R20 5.08120 -0.00041 0.00000 -0.02298 -0.02298 5.05822 R21 4.53951 0.00005 0.00000 -0.01860 -0.01860 4.52091 R22 4.67060 -0.00033 0.00000 -0.02614 -0.02614 4.64445 R23 4.67061 -0.00033 0.00000 -0.02616 -0.02616 4.64445 R24 4.53950 0.00005 0.00000 -0.01859 -0.01859 4.52092 R25 5.26012 0.00002 0.00000 -0.01328 -0.01328 5.24684 R26 2.62321 0.00059 0.00000 0.00175 0.00175 2.62497 R27 2.03143 -0.00067 0.00000 -0.00164 -0.00164 2.02979 R28 2.03267 0.00033 0.00000 0.00057 0.00057 2.03324 R29 2.03306 0.00005 0.00000 0.00005 0.00005 2.03311 R30 2.62409 0.00016 0.00000 0.00141 0.00140 2.62549 R31 2.03288 0.00024 0.00000 0.00038 0.00038 2.03326 R32 2.03185 -0.00079 0.00000 -0.00203 -0.00203 2.02982 A1 2.07573 0.00009 0.00000 -0.00099 -0.00100 2.07472 A2 2.07829 -0.00004 0.00000 -0.00151 -0.00152 2.07677 A3 1.98816 -0.00005 0.00000 -0.00158 -0.00159 1.98657 A4 2.06197 0.00004 0.00000 0.00075 0.00075 2.06271 A5 2.10634 0.00003 0.00000 -0.00294 -0.00294 2.10339 A6 2.06257 -0.00005 0.00000 0.00041 0.00040 2.06297 A7 2.07868 -0.00008 0.00000 -0.00167 -0.00168 2.07700 A8 2.07598 0.00003 0.00000 -0.00119 -0.00120 2.07478 A9 1.98798 0.00002 0.00000 -0.00142 -0.00144 1.98655 A10 2.07598 0.00003 0.00000 -0.00119 -0.00120 2.07478 A11 2.07868 -0.00008 0.00000 -0.00166 -0.00167 2.07700 A12 1.98798 0.00001 0.00000 -0.00142 -0.00144 1.98655 A13 2.06257 -0.00005 0.00000 0.00040 0.00040 2.06297 A14 2.10633 0.00003 0.00000 -0.00293 -0.00294 2.10339 A15 2.06197 0.00004 0.00000 0.00075 0.00074 2.06271 A16 2.07830 -0.00004 0.00000 -0.00152 -0.00153 2.07677 A17 2.07573 0.00009 0.00000 -0.00100 -0.00101 2.07472 A18 1.98816 -0.00005 0.00000 -0.00158 -0.00159 1.98657 D1 -2.87259 0.00001 0.00000 0.00235 0.00235 -2.87024 D2 0.61697 -0.00003 0.00000 0.00797 0.00797 0.62493 D3 -0.30948 -0.00002 0.00000 -0.00577 -0.00577 -0.31524 D4 -3.10311 -0.00006 0.00000 -0.00015 -0.00015 -3.10326 D5 3.10428 0.00013 0.00000 -0.00064 -0.00065 3.10363 D6 -0.61498 0.00007 0.00000 -0.00910 -0.00909 -0.62408 D7 0.31076 0.00007 0.00000 0.00491 0.00491 0.31567 D8 2.87469 0.00001 0.00000 -0.00354 -0.00354 2.87114 D9 2.87468 0.00001 0.00000 -0.00354 -0.00354 2.87114 D10 -0.61500 0.00007 0.00000 -0.00908 -0.00908 -0.62408 D11 0.31076 0.00007 0.00000 0.00491 0.00491 0.31567 D12 3.10427 0.00013 0.00000 -0.00063 -0.00064 3.10363 D13 -3.10310 -0.00006 0.00000 -0.00017 -0.00017 -3.10327 D14 0.61695 -0.00003 0.00000 0.00799 0.00799 0.62494 D15 -0.30947 -0.00002 0.00000 -0.00578 -0.00577 -0.31525 D16 -2.87261 0.00001 0.00000 0.00238 0.00238 -2.87023 Item Value Threshold Converged? Maximum Force 0.000792 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.016924 0.001800 NO RMS Displacement 0.006619 0.001200 NO Predicted change in Energy=-5.688824D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013829 0.088464 -0.013583 2 6 0 -0.002699 0.035438 1.374712 3 1 0 0.920674 0.048424 -0.541663 4 1 0 -0.833505 -0.361292 -0.546058 5 1 0 -0.926593 -0.179321 1.882458 6 6 0 1.016218 0.644960 2.095692 7 1 0 0.982084 0.619230 3.170786 8 1 0 2.011976 0.638820 1.693004 9 6 0 0.648074 2.603205 1.759139 10 6 0 0.637222 2.656670 0.371138 11 1 0 -0.286534 2.642364 2.287063 12 1 0 1.467407 3.052930 2.292144 13 1 0 1.561118 2.871434 -0.136601 14 6 0 -0.381825 2.047368 -0.350382 15 1 0 -0.347086 2.073279 -1.425463 16 1 0 -1.377805 2.054213 0.051791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389351 0.000000 3 H 1.074136 2.127271 0.000000 4 H 1.075955 2.130021 1.801397 0.000000 5 H 2.121277 1.075876 3.056244 2.437102 0.000000 6 C 2.412410 1.389072 2.705666 3.378292 2.121184 7 H 3.378425 2.129904 3.756577 4.251201 2.437318 8 H 2.705405 2.127039 2.556022 3.756380 3.056213 9 C 3.147154 2.676698 3.448900 4.036985 3.199568 10 C 2.677230 2.878804 2.777860 3.480285 3.573856 11 H 3.448151 2.776510 4.023378 4.165057 2.921521 12 H 4.037140 3.479677 4.166106 5.000650 4.043084 13 H 3.200081 3.573858 2.922950 4.043810 4.424072 14 C 2.021425 2.677227 2.393506 2.458444 3.200076 15 H 2.458446 3.480284 2.547225 2.633836 4.043807 16 H 2.393507 2.777856 3.107795 2.547224 2.922945 6 7 8 9 10 6 C 0.000000 7 H 1.075943 0.000000 8 H 1.074118 1.801361 0.000000 9 C 2.020772 2.457736 2.392366 0.000000 10 C 2.676696 3.479672 2.776509 1.389072 0.000000 11 H 2.392364 2.546257 3.106484 1.074118 2.127040 12 H 2.457740 2.632574 2.546263 1.075943 2.129904 13 H 3.199568 4.043082 2.921523 2.121185 1.075875 14 C 3.147149 4.037133 3.448147 2.412410 1.389351 15 H 4.036982 5.000645 4.165056 3.378292 2.130020 16 H 3.448894 4.166098 4.023374 2.705663 2.127268 11 12 13 14 15 11 H 0.000000 12 H 1.801360 0.000000 13 H 3.056213 2.437319 0.000000 14 C 2.705405 3.378425 2.121277 0.000000 15 H 3.756378 4.251200 2.437101 1.075955 0.000000 16 H 2.556019 3.756574 3.056242 1.074136 1.801396 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.977598 1.206255 -0.256698 2 6 0 -1.412324 -0.000199 0.277887 3 1 0 -0.824120 1.278256 -1.317372 4 1 0 -1.301860 2.125488 0.198872 5 1 0 -1.804175 -0.000212 1.279865 6 6 0 -0.977191 -1.206155 -0.256762 7 1 0 -1.301218 -2.125713 0.198293 8 1 0 -0.822904 -1.277765 -1.317326 9 6 0 0.977244 -1.206116 0.256761 10 6 0 1.412323 -0.000139 -0.277887 11 1 0 0.822958 -1.277733 1.317325 12 1 0 1.301313 -2.125659 -0.198292 13 1 0 1.804177 -0.000134 -1.279864 14 6 0 0.977545 1.206295 0.256698 15 1 0 1.301771 2.125542 -0.198868 16 1 0 0.824065 1.278286 1.317372 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905628 4.0325848 2.4712508 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7486964389 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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) 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322020 A.U. after 13 cycles Convg = 0.4371D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099818 0.000054513 0.000175178 2 6 -0.000112857 -0.000129081 -0.000154036 3 1 0.000060166 0.000066722 -0.000051335 4 1 -0.000029502 0.000032575 -0.000039215 5 1 0.000017133 0.000020175 -0.000001063 6 6 0.000016960 0.000040028 0.000062814 7 1 -0.000004275 0.000041784 0.000037264 8 1 0.000084689 0.000001720 -0.000030076 9 6 0.000043660 -0.000007366 0.000061387 10 6 -0.000068705 0.000031129 -0.000217574 11 1 -0.000075853 0.000003054 0.000047873 12 1 0.000038986 -0.000023375 0.000033466 13 1 -0.000007553 -0.000015098 0.000020447 14 6 0.000204842 0.000003003 0.000040147 15 1 -0.000004031 -0.000051012 -0.000030002 16 1 -0.000063841 -0.000068771 0.000044726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217574 RMS 0.000073215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000113398 RMS 0.000042335 Search for a saddle point. Step number 8 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 Eigenvalues --- -0.04052 0.00842 0.01599 0.01710 0.01732 Eigenvalues --- 0.02036 0.02053 0.02104 0.02200 0.02466 Eigenvalues --- 0.02531 0.02561 0.02765 0.02836 0.03197 Eigenvalues --- 0.05292 0.09742 0.13057 0.13495 0.14135 Eigenvalues --- 0.14687 0.14842 0.15254 0.15322 0.15476 Eigenvalues --- 0.15623 0.15874 0.18999 0.32302 0.32511 Eigenvalues --- 0.32943 0.33140 0.33613 0.34706 0.35688 Eigenvalues --- 0.36481 0.36484 0.37439 0.43772 0.45082 Eigenvalues --- 0.45640 0.462791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.11184 0.00157 0.00642 -0.15435 -0.37685 R6 R7 R8 R9 R10 1 -0.21719 -0.09818 -0.00014 -0.10744 0.15424 R11 R12 R13 R14 R15 1 -0.02613 -0.15437 0.03257 0.03257 -0.09818 R16 R17 R18 R19 R20 1 -0.21714 -0.00622 -0.00135 0.37821 0.15421 R21 R22 R23 R24 R25 1 0.10742 0.22290 0.22288 0.10743 -0.02613 R26 R27 R28 R29 R30 1 -0.10745 -0.00135 -0.00623 -0.00014 0.11186 R31 R32 A1 A2 A3 1 0.00644 0.00158 -0.05865 -0.05869 -0.02702 A4 A5 A6 A7 A8 1 -0.01050 0.00101 0.00992 0.05589 0.05676 A9 A10 A11 A12 A13 1 0.02892 0.05675 0.05591 0.02891 0.00992 A14 A15 A16 A17 A18 1 0.00101 -0.01050 -0.05870 -0.05864 -0.02701 D1 D2 D3 D4 D5 1 0.11521 0.11190 -0.15785 -0.16116 -0.15710 D6 D7 D8 D9 D10 1 0.11177 -0.15638 0.11249 0.11253 0.11180 D11 D12 D13 D14 D15 1 -0.15634 -0.15708 -0.16113 0.11188 -0.15783 D16 1 0.11519 RFO step: Lambda0=3.263460019D-08 Lambda=-1.04135006D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071611 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62549 -0.00009 0.00000 0.00003 0.00003 2.62552 R2 2.02982 0.00011 0.00000 0.00025 0.00025 2.03008 R3 2.03326 0.00004 0.00000 0.00012 0.00012 2.03338 R4 5.05923 0.00001 0.00000 -0.00045 -0.00045 5.05879 R5 3.81994 -0.00001 0.00000 -0.00185 -0.00185 3.81809 R6 4.64579 -0.00002 0.00000 -0.00258 -0.00258 4.64321 R7 4.52307 -0.00006 0.00000 -0.00277 -0.00277 4.52031 R8 2.03311 -0.00002 0.00000 -0.00005 -0.00005 2.03306 R9 2.62497 0.00011 0.00000 0.00025 0.00025 2.62521 R10 5.05823 0.00004 0.00000 -0.00033 -0.00033 5.05790 R11 5.24684 0.00001 0.00000 -0.00025 -0.00025 5.24659 R12 5.05923 0.00002 0.00000 -0.00043 -0.00043 5.05879 R13 5.24939 -0.00002 0.00000 -0.00116 -0.00116 5.24823 R14 5.24939 -0.00002 0.00000 -0.00117 -0.00117 5.24823 R15 4.52307 -0.00006 0.00000 -0.00276 -0.00276 4.52031 R16 4.64579 -0.00002 0.00000 -0.00258 -0.00258 4.64321 R17 2.03324 0.00006 0.00000 0.00016 0.00016 2.03340 R18 2.02979 0.00008 0.00000 0.00023 0.00023 2.03002 R19 3.81871 -0.00003 0.00000 -0.00088 -0.00088 3.81783 R20 5.05822 0.00005 0.00000 -0.00032 -0.00032 5.05791 R21 4.52091 0.00001 0.00000 -0.00035 -0.00035 4.52056 R22 4.64445 -0.00003 0.00000 -0.00214 -0.00214 4.64232 R23 4.64445 -0.00003 0.00000 -0.00212 -0.00212 4.64233 R24 4.52092 0.00001 0.00000 -0.00036 -0.00036 4.52056 R25 5.24684 0.00001 0.00000 -0.00025 -0.00025 5.24660 R26 2.62497 0.00011 0.00000 0.00025 0.00025 2.62521 R27 2.02979 0.00008 0.00000 0.00023 0.00023 2.03002 R28 2.03324 0.00006 0.00000 0.00016 0.00016 2.03340 R29 2.03311 -0.00002 0.00000 -0.00005 -0.00005 2.03306 R30 2.62549 -0.00008 0.00000 0.00003 0.00003 2.62553 R31 2.03326 0.00004 0.00000 0.00012 0.00012 2.03338 R32 2.02982 0.00011 0.00000 0.00026 0.00026 2.03008 A1 2.07472 0.00000 0.00000 0.00008 0.00008 2.07480 A2 2.07677 0.00003 0.00000 0.00031 0.00031 2.07708 A3 1.98657 -0.00002 0.00000 -0.00001 -0.00001 1.98656 A4 2.06271 0.00002 0.00000 0.00002 0.00001 2.06273 A5 2.10339 -0.00002 0.00000 -0.00027 -0.00027 2.10312 A6 2.06297 -0.00001 0.00000 -0.00009 -0.00009 2.06288 A7 2.07700 0.00002 0.00000 0.00021 0.00021 2.07722 A8 2.07478 0.00001 0.00000 0.00009 0.00009 2.07486 A9 1.98655 -0.00001 0.00000 0.00000 0.00000 1.98655 A10 2.07478 0.00001 0.00000 0.00008 0.00008 2.07486 A11 2.07700 0.00002 0.00000 0.00021 0.00021 2.07721 A12 1.98655 -0.00001 0.00000 0.00000 0.00000 1.98655 A13 2.06297 -0.00001 0.00000 -0.00009 -0.00009 2.06288 A14 2.10339 -0.00002 0.00000 -0.00027 -0.00027 2.10312 A15 2.06271 0.00002 0.00000 0.00002 0.00002 2.06273 A16 2.07677 0.00004 0.00000 0.00032 0.00032 2.07709 A17 2.07472 0.00000 0.00000 0.00008 0.00008 2.07480 A18 1.98657 -0.00002 0.00000 -0.00001 -0.00001 1.98656 D1 -2.87024 -0.00002 0.00000 -0.00082 -0.00082 -2.87106 D2 0.62493 0.00001 0.00000 0.00028 0.00028 0.62521 D3 -0.31524 0.00001 0.00000 -0.00013 -0.00013 -0.31538 D4 -3.10326 0.00004 0.00000 0.00097 0.00097 -3.10229 D5 3.10363 -0.00002 0.00000 -0.00128 -0.00128 3.10235 D6 -0.62408 0.00001 0.00000 -0.00073 -0.00073 -0.62481 D7 0.31567 0.00000 0.00000 -0.00020 -0.00020 0.31547 D8 2.87114 0.00003 0.00000 0.00035 0.00035 2.87149 D9 2.87114 0.00003 0.00000 0.00035 0.00035 2.87149 D10 -0.62408 0.00001 0.00000 -0.00074 -0.00074 -0.62481 D11 0.31567 0.00000 0.00000 -0.00020 -0.00020 0.31547 D12 3.10363 -0.00002 0.00000 -0.00129 -0.00129 3.10235 D13 -3.10327 0.00004 0.00000 0.00098 0.00098 -3.10229 D14 0.62494 0.00001 0.00000 0.00028 0.00028 0.62521 D15 -0.31525 0.00001 0.00000 -0.00013 -0.00013 -0.31538 D16 -2.87023 -0.00002 0.00000 -0.00083 -0.00083 -2.87106 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.002337 0.001800 NO RMS Displacement 0.000716 0.001200 YES Predicted change in Energy=-5.043658D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014167 0.088920 -0.013520 2 6 0 -0.002686 0.035318 1.374766 3 1 0 0.920291 0.049281 -0.541985 4 1 0 -0.834119 -0.360146 -0.546282 5 1 0 -0.926543 -0.179063 1.882681 6 6 0 1.016368 0.645195 2.095507 7 1 0 0.982317 0.620303 3.170708 8 1 0 2.012210 0.639098 1.692706 9 6 0 0.647886 2.602947 1.759244 10 6 0 0.637229 2.656804 0.371126 11 1 0 -0.286852 2.642041 2.287189 12 1 0 1.467413 3.051976 2.292708 13 1 0 1.561304 2.871301 -0.136342 14 6 0 -0.381477 2.046925 -0.350422 15 1 0 -0.346639 2.072042 -1.425583 16 1 0 -1.377638 2.053243 0.051676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389368 0.000000 3 H 1.074271 2.127443 0.000000 4 H 1.076019 2.130281 1.801556 0.000000 5 H 2.121278 1.075848 3.056459 2.437457 0.000000 6 C 2.412352 1.389204 2.705681 3.378470 2.121225 7 H 3.378558 2.130222 3.756860 4.251674 2.437569 8 H 2.705570 2.127309 2.556172 3.756747 3.056427 9 C 3.146640 2.676525 3.448343 4.036299 3.199007 10 C 2.676994 2.879057 2.777241 3.479725 3.573838 11 H 3.447615 2.776377 4.022913 4.164275 2.920867 12 H 4.036517 3.479085 4.165454 4.999949 4.042124 13 H 3.199819 3.573837 2.922198 4.043310 4.423862 14 C 2.020446 2.676997 2.392044 2.457079 3.199823 15 H 2.457078 3.479727 2.545077 2.631795 4.043312 16 H 2.392043 2.777243 3.106247 2.545076 2.922200 6 7 8 9 10 6 C 0.000000 7 H 1.076027 0.000000 8 H 1.074239 1.801534 0.000000 9 C 2.020309 2.456614 2.392177 0.000000 10 C 2.676529 3.479091 2.776379 1.389204 0.000000 11 H 2.392179 2.545353 3.106586 1.074239 2.127308 12 H 2.456609 2.630444 2.545346 1.076028 2.130222 13 H 3.199008 4.042127 2.920866 2.121225 1.075848 14 C 3.146646 4.036525 3.447620 2.412351 1.389368 15 H 4.036305 4.999956 4.164279 3.378471 2.130283 16 H 3.448348 4.165460 4.022916 2.705681 2.127445 11 12 13 14 15 11 H 0.000000 12 H 1.801534 0.000000 13 H 3.056427 2.437569 0.000000 14 C 2.705570 3.378558 2.121279 0.000000 15 H 3.756747 4.251675 2.437458 1.076019 0.000000 16 H 2.556172 3.756861 3.056460 1.074271 1.801557 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.977091 1.206285 0.256472 2 6 0 1.412504 -0.000157 -0.277623 3 1 0 0.822929 1.278540 1.317165 4 1 0 1.300662 2.125744 -0.199285 5 1 0 1.804217 -0.000401 -1.279625 6 6 0 0.976920 -1.206067 0.257107 7 1 0 1.300294 -2.125931 -0.197992 8 1 0 0.822367 -1.277631 1.317758 9 6 0 -0.976853 -1.206117 -0.257108 10 6 0 -1.412504 -0.000232 0.277623 11 1 0 -0.822299 -1.277673 -1.317759 12 1 0 -1.300174 -2.125999 0.197992 13 1 0 -1.804216 -0.000499 1.279626 14 6 0 -0.977159 1.206234 -0.256471 15 1 0 -1.300777 2.125676 0.199287 16 1 0 -0.822998 1.278499 -1.317165 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905894 4.0339619 2.4717258 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7607251253 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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) 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322370 A.U. after 13 cycles Convg = 0.1787D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023442 0.000030266 0.000032877 2 6 -0.000030983 -0.000008381 -0.000109140 3 1 -0.000016560 -0.000020916 0.000019979 4 1 0.000023237 -0.000004477 0.000013354 5 1 0.000003582 -0.000004026 0.000008589 6 6 0.000006334 0.000014533 0.000065339 7 1 0.000004142 -0.000033651 -0.000027959 8 1 -0.000002765 -0.000010716 0.000001110 9 6 0.000048111 0.000015061 0.000045953 10 6 -0.000063588 -0.000042866 -0.000084430 11 1 0.000000458 0.000009388 -0.000005720 12 1 -0.000030404 0.000019833 -0.000025408 13 1 0.000003248 0.000007795 0.000005500 14 6 0.000015916 -0.000009696 0.000047478 15 1 -0.000005699 0.000014088 0.000022818 16 1 0.000021528 0.000023766 -0.000010341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109140 RMS 0.000031739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055787 RMS 0.000018286 Search for a saddle point. Step number 9 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 Eigenvalues --- -0.04058 0.00413 0.01599 0.01691 0.01732 Eigenvalues --- 0.02025 0.02053 0.02200 0.02269 0.02467 Eigenvalues --- 0.02538 0.02576 0.02764 0.02835 0.03899 Eigenvalues --- 0.05317 0.09736 0.13044 0.13493 0.14133 Eigenvalues --- 0.14684 0.14835 0.15269 0.15329 0.15474 Eigenvalues --- 0.15622 0.15873 0.19004 0.32306 0.32514 Eigenvalues --- 0.32969 0.33141 0.33743 0.34705 0.35689 Eigenvalues --- 0.36481 0.36484 0.37562 0.43734 0.45078 Eigenvalues --- 0.45654 0.462741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.10996 -0.00053 -0.00556 0.15937 0.38004 R6 R7 R8 R9 R10 1 0.22068 0.09614 0.00012 0.10636 -0.15425 R11 R12 R13 R14 R15 1 0.02418 0.15944 -0.02866 -0.02868 0.09617 R16 R17 R18 R19 R20 1 0.22062 0.00770 0.00117 -0.37429 -0.15416 R21 R22 R23 R24 R25 1 -0.10262 -0.22352 -0.22344 -0.10266 0.02421 R26 R27 R28 R29 R30 1 0.10636 0.00117 0.00772 0.00012 -0.10997 R31 R32 A1 A2 A3 1 -0.00557 -0.00053 0.05927 0.05893 0.02729 A4 A5 A6 A7 A8 1 0.00972 -0.00083 -0.00930 -0.05494 -0.05537 A9 A10 A11 A12 A13 1 -0.02906 -0.05536 -0.05496 -0.02906 -0.00930 A14 A15 A16 A17 A18 1 -0.00084 0.00973 0.05895 0.05926 0.02728 D1 D2 D3 D4 D5 1 -0.11694 -0.11383 0.15871 0.16183 0.15551 D6 D7 D8 D9 D10 1 -0.10972 0.15485 -0.11037 -0.11042 -0.10976 D11 D12 D13 D14 D15 1 0.15482 0.15548 0.16182 -0.11384 0.15870 D16 1 -0.11696 RFO step: Lambda0=1.062553517D-11 Lambda=-2.66821292D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082191 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62552 -0.00006 0.00000 -0.00016 -0.00016 2.62536 R2 2.03008 -0.00003 0.00000 -0.00011 -0.00011 2.02997 R3 2.03338 -0.00003 0.00000 -0.00007 -0.00007 2.03331 R4 5.05879 -0.00003 0.00000 -0.00130 -0.00130 5.05749 R5 3.81809 0.00000 0.00000 -0.00099 -0.00099 3.81710 R6 4.64321 0.00000 0.00000 -0.00095 -0.00095 4.64226 R7 4.52031 0.00002 0.00000 0.00016 0.00016 4.52047 R8 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R9 2.62521 0.00002 0.00000 0.00014 0.00015 2.62536 R10 5.05790 0.00001 0.00000 -0.00015 -0.00015 5.05775 R11 5.24659 0.00001 0.00000 0.00053 0.00053 5.24712 R12 5.05879 -0.00003 0.00000 -0.00131 -0.00131 5.05748 R13 5.24823 -0.00002 0.00000 -0.00137 -0.00137 5.24685 R14 5.24823 -0.00002 0.00000 -0.00137 -0.00137 5.24686 R15 4.52031 0.00002 0.00000 0.00016 0.00016 4.52046 R16 4.64321 0.00000 0.00000 -0.00094 -0.00094 4.64226 R17 2.03340 -0.00004 0.00000 -0.00012 -0.00012 2.03328 R18 2.03002 0.00000 0.00000 0.00001 0.00001 2.03002 R19 3.81783 0.00000 0.00000 -0.00119 -0.00119 3.81664 R20 5.05791 0.00001 0.00000 -0.00016 -0.00016 5.05775 R21 4.52056 -0.00001 0.00000 -0.00136 -0.00136 4.51920 R22 4.64232 0.00002 0.00000 0.00015 0.00015 4.64246 R23 4.64233 0.00002 0.00000 0.00013 0.00013 4.64246 R24 4.52056 -0.00001 0.00000 -0.00136 -0.00136 4.51920 R25 5.24660 0.00001 0.00000 0.00052 0.00052 5.24712 R26 2.62521 0.00002 0.00000 0.00015 0.00015 2.62536 R27 2.03002 0.00000 0.00000 0.00001 0.00001 2.03002 R28 2.03340 -0.00004 0.00000 -0.00012 -0.00012 2.03328 R29 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R30 2.62553 -0.00006 0.00000 -0.00017 -0.00017 2.62536 R31 2.03338 -0.00003 0.00000 -0.00007 -0.00007 2.03331 R32 2.03008 -0.00003 0.00000 -0.00011 -0.00011 2.02997 A1 2.07480 -0.00001 0.00000 -0.00010 -0.00010 2.07470 A2 2.07708 -0.00001 0.00000 -0.00007 -0.00007 2.07702 A3 1.98656 0.00000 0.00000 -0.00008 -0.00008 1.98648 A4 2.06273 0.00001 0.00000 0.00011 0.00011 2.06284 A5 2.10312 0.00000 0.00000 -0.00010 -0.00010 2.10302 A6 2.06288 -0.00001 0.00000 -0.00003 -0.00003 2.06285 A7 2.07722 -0.00001 0.00000 -0.00021 -0.00021 2.07700 A8 2.07486 -0.00001 0.00000 -0.00025 -0.00025 2.07461 A9 1.98655 0.00001 0.00000 -0.00011 -0.00011 1.98645 A10 2.07486 -0.00001 0.00000 -0.00025 -0.00025 2.07461 A11 2.07721 -0.00001 0.00000 -0.00021 -0.00021 2.07700 A12 1.98655 0.00001 0.00000 -0.00011 -0.00011 1.98645 A13 2.06288 -0.00001 0.00000 -0.00003 -0.00003 2.06285 A14 2.10312 0.00000 0.00000 -0.00010 -0.00010 2.10302 A15 2.06273 0.00001 0.00000 0.00011 0.00011 2.06284 A16 2.07709 -0.00001 0.00000 -0.00007 -0.00007 2.07702 A17 2.07480 -0.00001 0.00000 -0.00011 -0.00011 2.07469 A18 1.98656 0.00000 0.00000 -0.00008 -0.00008 1.98648 D1 -2.87106 0.00002 0.00000 0.00019 0.00019 -2.87086 D2 0.62521 0.00002 0.00000 0.00026 0.00026 0.62547 D3 -0.31538 -0.00001 0.00000 -0.00028 -0.00028 -0.31566 D4 -3.10229 -0.00001 0.00000 -0.00022 -0.00022 -3.10251 D5 3.10235 0.00002 0.00000 0.00040 0.00040 3.10275 D6 -0.62481 0.00000 0.00000 -0.00067 -0.00067 -0.62548 D7 0.31547 0.00001 0.00000 0.00044 0.00044 0.31590 D8 2.87149 -0.00001 0.00000 -0.00064 -0.00064 2.87086 D9 2.87149 -0.00001 0.00000 -0.00063 -0.00063 2.87086 D10 -0.62481 0.00000 0.00000 -0.00067 -0.00067 -0.62548 D11 0.31547 0.00001 0.00000 0.00044 0.00044 0.31591 D12 3.10235 0.00002 0.00000 0.00041 0.00041 3.10275 D13 -3.10229 -0.00001 0.00000 -0.00022 -0.00022 -3.10251 D14 0.62521 0.00002 0.00000 0.00026 0.00026 0.62548 D15 -0.31538 -0.00001 0.00000 -0.00028 -0.00028 -0.31566 D16 -2.87106 0.00002 0.00000 0.00020 0.00020 -2.87086 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002098 0.001800 NO RMS Displacement 0.000822 0.001200 YES Predicted change in Energy=-1.334090D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013631 0.089256 -0.013708 2 6 0 -0.002860 0.035393 1.374487 3 1 0 0.921103 0.049708 -0.541578 4 1 0 -0.833090 -0.360094 -0.546911 5 1 0 -0.926885 -0.179254 1.881982 6 6 0 1.015778 0.645461 2.095802 7 1 0 0.981264 0.619968 3.170910 8 1 0 2.011831 0.638994 1.693518 9 6 0 0.648535 2.602717 1.759071 10 6 0 0.637147 2.656590 0.370881 11 1 0 -0.286023 2.642387 2.287297 12 1 0 1.468167 3.052160 2.291895 13 1 0 1.560963 2.871123 -0.137043 14 6 0 -0.381889 2.046650 -0.349980 15 1 0 -0.347749 2.071942 -1.425121 16 1 0 -1.377763 2.053185 0.052673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389281 0.000000 3 H 1.074215 2.127255 0.000000 4 H 1.075981 2.130131 1.801432 0.000000 5 H 2.121267 1.075848 3.056326 2.437421 0.000000 6 C 2.412276 1.389281 2.705487 3.378369 2.121276 7 H 3.378352 2.130109 3.756512 4.251422 2.437442 8 H 2.705425 2.127227 2.555895 3.756497 3.056321 9 C 3.146218 2.676448 3.447481 4.036212 3.199440 10 C 2.676307 2.878803 2.776516 3.479126 3.573742 11 H 3.447796 2.776657 4.022645 4.164962 2.921753 12 H 4.036127 3.479431 4.164441 4.999808 4.043060 13 H 3.198959 3.573742 2.921207 4.042307 4.423873 14 C 2.019921 2.676304 2.392127 2.456579 3.198957 15 H 2.456576 3.479122 2.545597 2.630895 4.042303 16 H 2.392129 2.776515 3.106740 2.545602 2.921207 6 7 8 9 10 6 C 0.000000 7 H 1.075964 0.000000 8 H 1.074242 1.801421 0.000000 9 C 2.019680 2.456683 2.391459 0.000000 10 C 2.676444 3.479426 2.776655 1.389281 0.000000 11 H 2.391458 2.544989 3.105848 1.074242 2.127227 12 H 2.456687 2.631596 2.544994 1.075964 2.130109 13 H 3.199437 4.043056 2.921752 2.121276 1.075848 14 C 3.146212 4.036121 3.447792 2.412276 1.389280 15 H 4.036205 4.999801 4.164957 3.378369 2.130130 16 H 3.447477 4.164435 4.022642 2.705487 2.127255 11 12 13 14 15 11 H 0.000000 12 H 1.801421 0.000000 13 H 3.056322 2.437443 0.000000 14 C 2.705425 3.378352 2.121266 0.000000 15 H 3.756497 4.251422 2.437420 1.075981 0.000000 16 H 2.555895 3.756512 3.056325 1.074215 1.801431 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.976734 -1.206070 -0.257058 2 6 0 1.412387 -0.000048 0.277562 3 1 0 0.822551 -1.277677 -1.317735 4 1 0 1.300521 -2.125751 0.198005 5 1 0 1.804331 -0.000281 1.279474 6 6 0 0.976687 1.206206 -0.256497 7 1 0 1.300623 2.125671 0.198858 8 1 0 0.822529 1.278218 -1.317179 9 6 0 -0.976757 1.206154 0.256497 10 6 0 -1.412386 -0.000125 -0.277562 11 1 0 -0.822601 1.278175 1.317178 12 1 0 -1.300746 2.125600 -0.198858 13 1 0 -1.804331 -0.000382 -1.279474 14 6 0 -0.976665 -1.206122 0.257058 15 1 0 -1.300399 -2.125822 -0.198005 16 1 0 -0.822480 -1.277720 1.317736 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910156 4.0351472 2.4722395 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7779584019 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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) 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322368 A.U. after 13 cycles Convg = 0.7357D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036332 -0.000049856 0.000037873 2 6 -0.000025073 -0.000013515 -0.000014565 3 1 0.000015263 0.000015671 -0.000015929 4 1 -0.000005460 -0.000015736 -0.000006030 5 1 -0.000001844 -0.000000408 0.000000026 6 6 0.000071177 -0.000027642 -0.000019583 7 1 -0.000000949 0.000008322 0.000025277 8 1 0.000009695 -0.000022385 0.000008510 9 6 -0.000065804 0.000030321 0.000030856 10 6 0.000002497 0.000001443 -0.000031686 11 1 -0.000004195 0.000025456 0.000002648 12 1 0.000021399 0.000002421 0.000016163 13 1 0.000001167 0.000000013 -0.000001460 14 6 0.000041275 0.000052826 -0.000027763 15 1 -0.000004182 0.000010688 -0.000013702 16 1 -0.000018633 -0.000017618 0.000009365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071177 RMS 0.000024937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042978 RMS 0.000014600 Search for a saddle point. Step number 10 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 Eigenvalues --- -0.04085 0.00302 0.01538 0.01599 0.01732 Eigenvalues --- 0.02041 0.02053 0.02200 0.02405 0.02467 Eigenvalues --- 0.02552 0.02765 0.02837 0.03080 0.04322 Eigenvalues --- 0.05327 0.09734 0.13053 0.13492 0.14133 Eigenvalues --- 0.14683 0.14825 0.15271 0.15349 0.15473 Eigenvalues --- 0.15622 0.15872 0.19013 0.32303 0.32511 Eigenvalues --- 0.32968 0.33139 0.33794 0.34689 0.35688 Eigenvalues --- 0.36481 0.36485 0.37598 0.43573 0.45077 Eigenvalues --- 0.45700 0.462771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.10929 -0.00009 0.00548 -0.13340 -0.34756 R6 R7 R8 R9 R10 1 -0.19109 -0.07506 -0.00009 -0.10908 0.16491 R11 R12 R13 R14 R15 1 -0.02838 -0.13340 0.06066 0.06069 -0.07502 R16 R17 R18 R19 R20 1 -0.19108 -0.00889 -0.00075 0.40306 0.16493 R21 R22 R23 R24 R25 1 0.12626 0.23612 0.23618 0.12626 -0.02835 R26 R27 R28 R29 R30 1 -0.10907 -0.00074 -0.00892 -0.00009 0.10928 R31 R32 A1 A2 A3 1 0.00549 -0.00010 -0.05797 -0.05894 -0.02592 A4 A5 A6 A7 A8 1 -0.01039 0.00369 0.00900 0.05778 0.05784 A9 A10 A11 A12 A13 1 0.03270 0.05783 0.05781 0.03270 0.00901 A14 A15 A16 A17 A18 1 0.00369 -0.01040 -0.05895 -0.05796 -0.02590 D1 D2 D3 D4 D5 1 0.11847 0.10947 -0.15160 -0.16060 -0.15568 D6 D7 D8 D9 D10 1 0.12652 -0.16083 0.12137 0.12141 0.12651 D11 D12 D13 D14 D15 1 -0.16081 -0.15570 -0.16057 0.10946 -0.15161 D16 1 0.11842 RFO step: Lambda0=7.547261198D-09 Lambda=-2.10885220D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042420 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62536 -0.00001 0.00000 0.00002 0.00002 2.62538 R2 2.02997 0.00003 0.00000 0.00004 0.00004 2.03001 R3 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R4 5.05749 0.00002 0.00000 0.00115 0.00115 5.05864 R5 3.81710 0.00001 0.00000 0.00141 0.00141 3.81851 R6 4.64226 0.00002 0.00000 0.00132 0.00132 4.64358 R7 4.52047 -0.00002 0.00000 0.00081 0.00081 4.52127 R8 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R9 2.62536 0.00004 0.00000 -0.00010 -0.00010 2.62526 R10 5.05775 0.00000 0.00000 0.00064 0.00064 5.05840 R11 5.24712 0.00000 0.00000 0.00015 0.00015 5.24727 R12 5.05748 0.00002 0.00000 0.00116 0.00116 5.05864 R13 5.24685 0.00001 0.00000 0.00118 0.00118 5.24803 R14 5.24686 0.00001 0.00000 0.00118 0.00118 5.24804 R15 4.52046 -0.00002 0.00000 0.00081 0.00081 4.52127 R16 4.64226 0.00002 0.00000 0.00132 0.00132 4.64358 R17 2.03328 0.00003 0.00000 0.00004 0.00004 2.03331 R18 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 R19 3.81664 0.00000 0.00000 0.00143 0.00143 3.81807 R20 5.05775 0.00000 0.00000 0.00065 0.00065 5.05839 R21 4.51920 0.00004 0.00000 0.00121 0.00121 4.52041 R22 4.64246 -0.00001 0.00000 0.00084 0.00084 4.64330 R23 4.64246 -0.00001 0.00000 0.00084 0.00084 4.64330 R24 4.51920 0.00004 0.00000 0.00120 0.00120 4.52041 R25 5.24712 0.00000 0.00000 0.00015 0.00015 5.24727 R26 2.62536 0.00004 0.00000 -0.00010 -0.00010 2.62526 R27 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03003 R28 2.03328 0.00003 0.00000 0.00004 0.00004 2.03331 R29 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R30 2.62536 -0.00001 0.00000 0.00002 0.00002 2.62538 R31 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R32 2.02997 0.00003 0.00000 0.00004 0.00004 2.03001 A1 2.07470 0.00000 0.00000 0.00007 0.00007 2.07477 A2 2.07702 0.00001 0.00000 0.00003 0.00003 2.07705 A3 1.98648 0.00000 0.00000 0.00006 0.00006 1.98654 A4 2.06284 0.00000 0.00000 -0.00005 -0.00005 2.06279 A5 2.10302 0.00000 0.00000 0.00013 0.00013 2.10316 A6 2.06285 0.00000 0.00000 0.00000 0.00000 2.06285 A7 2.07700 0.00000 0.00000 0.00011 0.00011 2.07712 A8 2.07461 0.00001 0.00000 0.00013 0.00013 2.07475 A9 1.98645 -0.00001 0.00000 0.00009 0.00009 1.98654 A10 2.07461 0.00001 0.00000 0.00013 0.00013 2.07475 A11 2.07700 0.00000 0.00000 0.00011 0.00011 2.07712 A12 1.98645 -0.00001 0.00000 0.00009 0.00009 1.98654 A13 2.06285 0.00000 0.00000 0.00000 0.00000 2.06285 A14 2.10302 0.00000 0.00000 0.00013 0.00013 2.10316 A15 2.06284 0.00000 0.00000 -0.00005 -0.00005 2.06279 A16 2.07702 0.00001 0.00000 0.00003 0.00003 2.07705 A17 2.07469 0.00000 0.00000 0.00007 0.00007 2.07477 A18 1.98648 0.00000 0.00000 0.00006 0.00006 1.98654 D1 -2.87086 -0.00001 0.00000 -0.00007 -0.00007 -2.87094 D2 0.62547 -0.00001 0.00000 -0.00034 -0.00034 0.62513 D3 -0.31566 0.00001 0.00000 0.00025 0.00025 -0.31541 D4 -3.10251 0.00000 0.00000 -0.00002 -0.00002 -3.10253 D5 3.10275 0.00000 0.00000 -0.00001 -0.00001 3.10274 D6 -0.62548 0.00001 0.00000 0.00065 0.00065 -0.62484 D7 0.31590 -0.00001 0.00000 -0.00027 -0.00027 0.31563 D8 2.87086 0.00000 0.00000 0.00038 0.00038 2.87124 D9 2.87086 0.00000 0.00000 0.00038 0.00038 2.87124 D10 -0.62548 0.00001 0.00000 0.00064 0.00064 -0.62483 D11 0.31591 -0.00001 0.00000 -0.00027 -0.00027 0.31563 D12 3.10275 0.00000 0.00000 -0.00001 -0.00001 3.10274 D13 -3.10251 0.00000 0.00000 -0.00002 -0.00002 -3.10253 D14 0.62548 -0.00001 0.00000 -0.00035 -0.00035 0.62513 D15 -0.31566 0.00001 0.00000 0.00025 0.00025 -0.31541 D16 -2.87086 -0.00001 0.00000 -0.00008 -0.00008 -2.87094 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000909 0.001800 YES RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-1.016647D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.076 -DE/DX = 0.0 ! ! R4 R(1,10) 2.6763 -DE/DX = 0.0 ! ! R5 R(1,14) 2.0199 -DE/DX = 0.0 ! ! R6 R(1,15) 2.4566 -DE/DX = 0.0 ! ! R7 R(1,16) 2.3921 -DE/DX = 0.0 ! ! R8 R(2,5) 1.0758 -DE/DX = 0.0 ! ! R9 R(2,6) 1.3893 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6764 -DE/DX = 0.0 ! ! R11 R(2,11) 2.7767 -DE/DX = 0.0 ! ! R12 R(2,14) 2.6763 -DE/DX = 0.0 ! ! R13 R(2,16) 2.7765 -DE/DX = 0.0 ! ! R14 R(3,10) 2.7765 -DE/DX = 0.0 ! ! R15 R(3,14) 2.3921 -DE/DX = 0.0 ! ! R16 R(4,14) 2.4566 -DE/DX = 0.0 ! ! R17 R(6,7) 1.076 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R19 R(6,9) 2.0197 -DE/DX = 0.0 ! ! R20 R(6,10) 2.6764 -DE/DX = 0.0 ! ! R21 R(6,11) 2.3915 -DE/DX = 0.0 ! ! R22 R(6,12) 2.4567 -DE/DX = 0.0 ! ! R23 R(7,9) 2.4567 -DE/DX = 0.0 ! ! R24 R(8,9) 2.3915 -DE/DX = 0.0 ! ! R25 R(8,10) 2.7767 -DE/DX = 0.0 ! ! R26 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R27 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R28 R(9,12) 1.076 -DE/DX = 0.0 ! ! R29 R(10,13) 1.0758 -DE/DX = 0.0 ! ! R30 R(10,14) 1.3893 -DE/DX = 0.0 ! ! R31 R(14,15) 1.076 -DE/DX = 0.0 ! ! R32 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.8713 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0044 -DE/DX = 0.0 ! ! A3 A(3,1,4) 113.8169 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.1918 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.4944 -DE/DX = 0.0 ! ! A6 A(5,2,6) 118.1927 -DE/DX = 0.0 ! ! A7 A(2,6,7) 119.0036 -DE/DX = 0.0 ! ! A8 A(2,6,8) 118.8665 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8149 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.8665 -DE/DX = 0.0 ! ! A11 A(10,9,12) 119.0036 -DE/DX = 0.0 ! ! A12 A(11,9,12) 113.8149 -DE/DX = 0.0 ! ! A13 A(9,10,13) 118.1927 -DE/DX = 0.0 ! ! A14 A(9,10,14) 120.4944 -DE/DX = 0.0 ! ! A15 A(13,10,14) 118.1918 -DE/DX = 0.0 ! ! A16 A(10,14,15) 119.0043 -DE/DX = 0.0 ! ! A17 A(10,14,16) 118.8712 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8168 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -164.4883 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 35.837 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -18.086 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -177.7607 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 177.7745 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -35.8374 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) 18.1 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) 164.4881 -DE/DX = 0.0 ! ! D9 D(11,9,10,13) 164.4882 -DE/DX = 0.0 ! ! D10 D(11,9,10,14) -35.8373 -DE/DX = 0.0 ! ! D11 D(12,9,10,13) 18.1001 -DE/DX = 0.0 ! ! D12 D(12,9,10,14) 177.7746 -DE/DX = 0.0 ! ! D13 D(9,10,14,15) -177.7607 -DE/DX = 0.0 ! ! D14 D(9,10,14,16) 35.8371 -DE/DX = 0.0 ! ! D15 D(13,10,14,15) -18.0859 -DE/DX = 0.0 ! ! D16 D(13,10,14,16) -164.4882 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013631 0.089256 -0.013708 2 6 0 -0.002860 0.035393 1.374487 3 1 0 0.921103 0.049708 -0.541578 4 1 0 -0.833090 -0.360094 -0.546911 5 1 0 -0.926885 -0.179254 1.881982 6 6 0 1.015778 0.645461 2.095802 7 1 0 0.981264 0.619968 3.170910 8 1 0 2.011831 0.638994 1.693518 9 6 0 0.648535 2.602717 1.759071 10 6 0 0.637147 2.656590 0.370881 11 1 0 -0.286023 2.642387 2.287297 12 1 0 1.468167 3.052160 2.291895 13 1 0 1.560963 2.871123 -0.137043 14 6 0 -0.381889 2.046650 -0.349980 15 1 0 -0.347749 2.071942 -1.425121 16 1 0 -1.377763 2.053185 0.052673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389281 0.000000 3 H 1.074215 2.127255 0.000000 4 H 1.075981 2.130131 1.801432 0.000000 5 H 2.121267 1.075848 3.056326 2.437421 0.000000 6 C 2.412276 1.389281 2.705487 3.378369 2.121276 7 H 3.378352 2.130109 3.756512 4.251422 2.437442 8 H 2.705425 2.127227 2.555895 3.756497 3.056321 9 C 3.146218 2.676448 3.447481 4.036212 3.199440 10 C 2.676307 2.878803 2.776516 3.479126 3.573742 11 H 3.447796 2.776657 4.022645 4.164962 2.921753 12 H 4.036127 3.479431 4.164441 4.999808 4.043060 13 H 3.198959 3.573742 2.921207 4.042307 4.423873 14 C 2.019921 2.676304 2.392127 2.456579 3.198957 15 H 2.456576 3.479122 2.545597 2.630895 4.042303 16 H 2.392129 2.776515 3.106740 2.545602 2.921207 6 7 8 9 10 6 C 0.000000 7 H 1.075964 0.000000 8 H 1.074242 1.801421 0.000000 9 C 2.019680 2.456683 2.391459 0.000000 10 C 2.676444 3.479426 2.776655 1.389281 0.000000 11 H 2.391458 2.544989 3.105848 1.074242 2.127227 12 H 2.456687 2.631596 2.544994 1.075964 2.130109 13 H 3.199437 4.043056 2.921752 2.121276 1.075848 14 C 3.146212 4.036121 3.447792 2.412276 1.389280 15 H 4.036205 4.999801 4.164957 3.378369 2.130130 16 H 3.447477 4.164435 4.022642 2.705487 2.127255 11 12 13 14 15 11 H 0.000000 12 H 1.801421 0.000000 13 H 3.056322 2.437443 0.000000 14 C 2.705425 3.378352 2.121266 0.000000 15 H 3.756497 4.251422 2.437420 1.075981 0.000000 16 H 2.555895 3.756512 3.056325 1.074215 1.801431 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.976734 -1.206070 -0.257058 2 6 0 1.412387 -0.000048 0.277562 3 1 0 0.822551 -1.277677 -1.317735 4 1 0 1.300521 -2.125751 0.198005 5 1 0 1.804331 -0.000281 1.279474 6 6 0 0.976687 1.206206 -0.256497 7 1 0 1.300623 2.125671 0.198858 8 1 0 0.822529 1.278218 -1.317179 9 6 0 -0.976757 1.206154 0.256497 10 6 0 -1.412386 -0.000125 -0.277562 11 1 0 -0.822601 1.278175 1.317178 12 1 0 -1.300746 2.125600 -0.198858 13 1 0 -1.804331 -0.000382 -1.279474 14 6 0 -0.976665 -1.206122 0.257058 15 1 0 -1.300399 -2.125822 -0.198005 16 1 0 -0.822480 -1.277720 1.317736 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910156 4.0351472 2.4722395 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15032 -1.10060 -1.03223 -0.95529 -0.87200 Alpha occ. eigenvalues -- -0.76463 -0.74766 -0.65472 -0.63081 -0.60685 Alpha occ. eigenvalues -- -0.57220 -0.52887 -0.50794 -0.50759 -0.50295 Alpha occ. eigenvalues -- -0.47900 -0.33725 -0.28098 Alpha virt. eigenvalues -- 0.14405 0.20697 0.28002 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34119 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38455 0.38826 0.41869 0.53025 0.53983 Alpha virt. eigenvalues -- 0.57308 0.57351 0.88003 0.88848 0.89372 Alpha virt. eigenvalues -- 0.93601 0.97947 0.98262 1.06957 1.07134 Alpha virt. eigenvalues -- 1.07493 1.09165 1.12127 1.14707 1.20029 Alpha virt. eigenvalues -- 1.26125 1.28948 1.29574 1.31546 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38375 1.40631 1.41960 1.43382 Alpha virt. eigenvalues -- 1.45974 1.48852 1.61267 1.62731 1.67697 Alpha virt. eigenvalues -- 1.77730 1.95883 2.00070 2.28246 2.30844 Alpha virt. eigenvalues -- 2.75448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373409 0.438477 0.397091 0.387633 -0.042380 -0.112894 2 C 0.438477 5.303905 -0.049724 -0.044477 0.407698 0.438393 3 H 0.397091 -0.049724 0.474388 -0.024076 0.002274 0.000554 4 H 0.387633 -0.044477 -0.024076 0.471743 -0.002379 0.003387 5 H -0.042380 0.407698 0.002274 -0.002379 0.468744 -0.042383 6 C -0.112894 0.438393 0.000554 0.003387 -0.042383 5.373512 7 H 0.003387 -0.044476 -0.000042 -0.000062 -0.002379 0.387647 8 H 0.000555 -0.049729 0.001856 -0.000042 0.002275 0.397088 9 C -0.018453 -0.055890 0.000461 0.000187 0.000217 0.093318 10 C -0.055893 -0.052711 -0.006400 0.001086 0.000010 -0.055891 11 H 0.000462 -0.006400 -0.000005 -0.000011 0.000398 -0.021067 12 H 0.000187 0.001086 -0.000011 0.000000 -0.000016 -0.010567 13 H 0.000217 0.000010 0.000398 -0.000016 0.000004 0.000217 14 C 0.093252 -0.055894 -0.021022 -0.010565 0.000217 -0.018454 15 H -0.010565 0.001086 -0.000563 -0.000294 -0.000016 0.000187 16 H -0.021022 -0.006400 0.000959 -0.000563 0.000398 0.000461 7 8 9 10 11 12 1 C 0.003387 0.000555 -0.018453 -0.055893 0.000462 0.000187 2 C -0.044476 -0.049729 -0.055890 -0.052711 -0.006400 0.001086 3 H -0.000042 0.001856 0.000461 -0.006400 -0.000005 -0.000011 4 H -0.000062 -0.000042 0.000187 0.001086 -0.000011 0.000000 5 H -0.002379 0.002275 0.000217 0.000010 0.000398 -0.000016 6 C 0.387647 0.397088 0.093318 -0.055891 -0.021067 -0.010567 7 H 0.471750 -0.024075 -0.010567 0.001086 -0.000566 -0.000293 8 H -0.024075 0.474426 -0.021066 -0.006400 0.000963 -0.000566 9 C -0.010567 -0.021066 5.373511 0.438392 0.397088 0.387647 10 C 0.001086 -0.006400 0.438392 5.303905 -0.049729 -0.044476 11 H -0.000566 0.000963 0.397088 -0.049729 0.474426 -0.024075 12 H -0.000293 -0.000566 0.387647 -0.044476 -0.024075 0.471750 13 H -0.000016 0.000398 -0.042383 0.407698 0.002275 -0.002379 14 C 0.000187 0.000462 -0.112894 0.438478 0.000555 0.003387 15 H 0.000000 -0.000011 0.003387 -0.044477 -0.000042 -0.000062 16 H -0.000011 -0.000005 0.000554 -0.049725 0.001856 -0.000042 13 14 15 16 1 C 0.000217 0.093252 -0.010565 -0.021022 2 C 0.000010 -0.055894 0.001086 -0.006400 3 H 0.000398 -0.021022 -0.000563 0.000959 4 H -0.000016 -0.010565 -0.000294 -0.000563 5 H 0.000004 0.000217 -0.000016 0.000398 6 C 0.000217 -0.018454 0.000187 0.000461 7 H -0.000016 0.000187 0.000000 -0.000011 8 H 0.000398 0.000462 -0.000011 -0.000005 9 C -0.042383 -0.112894 0.003387 0.000554 10 C 0.407698 0.438478 -0.044477 -0.049725 11 H 0.002275 0.000555 -0.000042 0.001856 12 H -0.002379 0.003387 -0.000062 -0.000042 13 H 0.468744 -0.042381 -0.002379 0.002274 14 C -0.042381 5.373410 0.387633 0.397091 15 H -0.002379 0.387633 0.471744 -0.024076 16 H 0.002274 0.397091 -0.024076 0.474388 Mulliken atomic charges: 1 1 C -0.433463 2 C -0.224955 3 H 0.223861 4 H 0.218449 5 H 0.207318 6 C -0.433510 7 H 0.218428 8 H 0.223871 9 C -0.433510 10 C -0.224954 11 H 0.223871 12 H 0.218428 13 H 0.207318 14 C -0.433463 15 H 0.218449 16 H 0.223861 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008847 2 C -0.017637 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.008789 7 H 0.000000 8 H 0.000000 9 C 0.008790 10 C -0.017636 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.008847 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.7869 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0008 Z= 0.0000 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3761 YY= -35.6421 ZZ= -36.8774 XY= -0.0003 XZ= 2.0261 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4109 YY= 3.3231 ZZ= 2.0878 XY= -0.0003 XZ= 2.0261 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0039 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0003 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0007 YYZ= 0.0000 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5103 YYYY= -308.2028 ZZZZ= -86.4938 XXXY= -0.0018 XXXZ= 13.2366 YYYX= -0.0006 YYYZ= 0.0004 ZZZX= 2.6553 ZZZY= 0.0001 XXYY= -111.4608 XXZZ= -73.4443 YYZZ= -68.8236 XXYZ= 0.0001 YYXZ= 4.0257 ZZXY= 0.0000 N-N= 2.317779584019D+02 E-N=-1.001897401833D+03 KE= 2.312277611343D+02 Final structure in terms of initial Z-matrix: C C,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 C,2,B5,1,A4,3,D3,0 H,6,B6,2,A5,1,D4,0 H,6,B7,2,A6,1,D5,0 C,6,B8,2,A7,1,D6,0 C,9,B9,6,A8,2,D7,0 H,9,B10,6,A9,2,D8,0 H,9,B11,6,A10,2,D9,0 H,10,B12,9,A11,6,D10,0 C,10,B13,9,A12,6,D11,0 H,14,B14,10,A13,9,D12,0 H,14,B15,10,A14,9,D13,0 Variables: B1=1.38928065 B2=1.0742147 B3=1.07598063 B4=1.07584776 B5=1.38928068 B6=1.07596384 B7=1.07424209 B8=2.01967977 B9=1.38928095 B10=1.07424216 B11=1.0759635 B12=1.07584774 B13=1.38928036 B14=1.07598056 B15=1.07421452 A1=118.87127099 A2=119.00436147 A3=118.19180254 A4=120.49437314 A5=119.00358599 A6=118.8665035 A7=101.86857653 A8=101.86835563 A9=96.43025718 A10=100.58679551 A11=118.19268088 A12=120.49439291 A13=119.00432563 A14=118.87124603 D1=146.4023693 D2=-164.48834913 D3=35.83695949 D4=177.77453983 D5=-35.83741246 D6=68.43507006 D7=-54.94461589 D8=66.39599828 D9=-177.85424591 D10=-91.23958889 D11=68.43497891 D12=-177.76068866 D13=35.83709218 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|16-Feb-2011|0||# opt=(ts,modre dundant,noeigen) hf/3-21g geom=connectivity||Chair TS RCE Part2||0,1|C ,-0.0136305922,0.0892564298,-0.0137076528|C,-0.0028596385,0.0353925064 ,1.3744866402|H,0.9211025259,0.0497084135,-0.5415780611|H,-0.833089585 8,-0.360094079,-0.5469106172|H,-0.9268853069,-0.1792539904,1.881982303 1|C,1.0157776715,0.6454605728,2.0958019714|H,0.9812640859,0.6199681145 ,3.1709099393|H,2.0118307404,0.6389941915,1.6935178121|C,0.6485350621, 2.6027166127,1.7590705724|C,0.6371465849,2.6565895457,0.3708812602|H,- 0.2860230627,2.6423871353,2.2872973963|H,1.4681667262,3.0521597174,2.2 918953893|H,1.5609627835,2.87112338,-0.1370431779|C,-0.3818886821,2.04 66497085,-0.3499796467|H,-0.3477490783,2.0719424376,-1.4251209956|H,-1 .3777626215,2.0531854111,0.0526730782||Version=IA32W-G03RevE.01|State= 1-A|HF=-231.6193224|RMSD=7.357e-009|RMSF=2.494e-005|Thermal=0.|Dipole= -0.0001287,-0.0000686,-0.0002639|PG=C01 [X(C6H10)]||@ STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE. Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 16 11:27:32 2011.