Entering Link 1 = C:\G03W\l1.exe PID= 2708. 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 15-Feb-2011 ****************************************** --------------------------------------------- # opt=(calcfc,ts) rhf/6-31g geom=connectivity --------------------------------------------- 1/5=1,10=4,18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,11=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,18=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=1,6=6,11=1,16=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.97691 1.20591 -0.2567 H -0.82238 1.27767 -1.31735 H -1.30103 2.12553 0.19832 C -1.41247 -0.00025 0.27746 H -1.80494 -0.00044 1.27917 C -0.97632 -1.20615 -0.25698 H -1.29971 -2.12605 0.19814 H -0.82197 -1.27772 -1.31767 C 0.97645 1.20618 0.25668 H 0.82183 1.27788 1.3173 H 1.30014 2.126 -0.19832 C 1.41266 0.00018 -0.27741 H 1.80537 0.0001 -1.27901 C 0.97665 -1.20583 0.25694 H 1.30024 -2.12568 -0.19813 H 0.8221 -1.27752 1.31759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0197 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.3913 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4566 calculate D2E/DX2 analytically ! ! R7 R(2,9) 2.3913 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.4567 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0758 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0761 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R13 R(6,14) 2.0195 calculate D2E/DX2 analytically ! ! R14 R(6,15) 2.456 calculate D2E/DX2 analytically ! ! R15 R(6,16) 2.3914 calculate D2E/DX2 analytically ! ! R16 R(7,14) 2.456 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.3916 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.3892 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.0758 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0761 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8135 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8653 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.0125 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.1994 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 120.4838 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 118.2007 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 119.0115 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 118.8667 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8182 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 113.8118 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 118.8624 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 119.0163 calculate D2E/DX2 analytically ! ! A13 A(9,12,13) 118.2027 calculate D2E/DX2 analytically ! ! A14 A(9,12,14) 120.4762 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.2019 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 119.0145 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 118.8706 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8134 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -164.4791 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 35.8287 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -18.08 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -177.7722 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 177.7471 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -35.8429 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 18.0552 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 164.4652 calculate D2E/DX2 analytically ! ! D9 D(10,9,12,13) -164.4683 calculate D2E/DX2 analytically ! ! D10 D(10,9,12,14) 35.8487 calculate D2E/DX2 analytically ! ! D11 D(11,9,12,13) -18.0714 calculate D2E/DX2 analytically ! ! D12 D(11,9,12,14) -177.7544 calculate D2E/DX2 analytically ! ! D13 D(9,12,14,15) 177.7322 calculate D2E/DX2 analytically ! ! D14 D(9,12,14,16) -35.8555 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) 18.049 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) 164.4613 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 68 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 -0.976906 1.205906 -0.256703 2 1 0 -0.822378 1.277673 -1.317351 3 1 0 -1.301029 2.125533 0.198324 4 6 0 -1.412471 -0.000253 0.277462 5 1 0 -1.804943 -0.000436 1.279167 6 6 0 -0.976320 -1.206152 -0.256976 7 1 0 -1.299707 -2.126046 0.198143 8 1 0 -0.821972 -1.277721 -1.317669 9 6 0 0.976446 1.206183 0.256677 10 1 0 0.821829 1.277879 1.317302 11 1 0 1.300137 2.126001 -0.198320 12 6 0 1.412661 0.000178 -0.277405 13 1 0 1.805373 0.000103 -1.279012 14 6 0 0.976648 -1.205827 0.256937 15 1 0 1.300237 -2.125678 -0.198127 16 1 0 0.822104 -1.277516 1.317593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074246 0.000000 3 H 1.076020 1.801456 0.000000 4 C 1.389197 2.127142 2.130176 0.000000 5 H 2.121274 3.056289 2.437600 1.075847 0.000000 6 C 2.412058 2.705084 3.378292 1.389260 2.121344 7 H 3.378312 3.756310 4.251579 2.130259 2.437641 8 H 2.705191 2.555394 3.756310 2.127218 3.056345 9 C 2.019689 2.391327 2.456726 2.676349 3.199616 10 H 2.391259 3.105610 2.545026 2.776146 2.921553 11 H 2.456605 2.544987 2.631234 3.479305 4.043046 12 C 2.676610 2.776487 3.479593 2.879105 3.574338 13 H 3.200024 2.922111 4.043477 3.574511 4.424778 14 C 3.145895 3.447122 4.035989 2.676139 3.199245 15 H 4.035872 4.164247 4.999655 3.478851 4.042424 16 H 3.447061 4.021970 4.164277 2.776076 2.921264 6 7 8 9 10 6 C 0.000000 7 H 1.076066 0.000000 8 H 1.074251 1.801547 0.000000 9 C 3.145869 4.035845 3.447122 0.000000 10 H 3.447042 4.164149 4.021970 1.074231 0.000000 11 H 4.035956 4.999628 4.164326 1.076041 1.801444 12 C 2.676356 3.479068 2.776465 1.389235 2.127133 13 H 3.199598 4.042774 2.921861 2.121341 3.056291 14 C 2.019453 2.456024 2.391566 2.412010 2.705021 15 H 2.455953 2.629969 2.544833 3.378311 3.756275 16 H 2.391378 2.544652 3.106057 2.705203 2.555395 11 12 13 14 15 11 H 0.000000 12 C 2.130267 0.000000 13 H 2.437745 1.075844 0.000000 14 C 3.378311 1.389272 2.121366 0.000000 15 H 4.251679 2.130302 2.437708 1.076066 0.000000 16 H 3.756386 2.127270 3.056384 1.074251 1.801499 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 -0.976912 1.205901 -0.256703 2 1 0 -0.822385 1.277669 -1.317351 3 1 0 -1.301040 2.125526 0.198324 4 6 0 -1.412471 -0.000260 0.277462 5 1 0 -1.804943 -0.000445 1.279167 6 6 0 -0.976314 -1.206157 -0.256976 7 1 0 -1.299696 -2.126053 0.198143 8 1 0 -0.821965 -1.277725 -1.317669 9 6 0 0.976440 1.206188 0.256677 10 1 0 0.821822 1.277883 1.317302 11 1 0 1.300126 2.126008 -0.198320 12 6 0 1.412661 0.000185 -0.277405 13 1 0 1.805373 0.000112 -1.279012 14 6 0 0.976654 -1.205822 0.256937 15 1 0 1.300248 -2.125671 -0.198127 16 1 0 0.822111 -1.277512 1.317593 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5917464 4.0352416 2.4724212 Standard basis: 6-31G (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, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7854835049 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= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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) = -232.810641266 A.U. after 11 cycles Convg = 0.5013D-08 -V/T = 1.9984 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 43 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.97D-15 Conv= 1.00D-12. Inverted reduced A of dimension 241 with in-core refinement. Isotropic polarizability for W= 0.000000 64.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.23101 -11.23098 -11.23091 -11.23087 -11.21139 Alpha occ. eigenvalues -- -11.21137 -1.10306 -1.03478 -0.95730 -0.87312 Alpha occ. eigenvalues -- -0.76664 -0.74925 -0.65322 -0.63018 -0.60671 Alpha occ. eigenvalues -- -0.57196 -0.52908 -0.50840 -0.50523 -0.50312 Alpha occ. eigenvalues -- -0.47917 -0.33561 -0.27880 Alpha virt. eigenvalues -- 0.13901 0.19976 0.25443 0.25680 0.27464 Alpha virt. eigenvalues -- 0.29407 0.30586 0.31872 0.33906 0.34239 Alpha virt. eigenvalues -- 0.35255 0.35794 0.38122 0.47466 0.48876 Alpha virt. eigenvalues -- 0.53098 0.53888 0.72336 0.72750 0.74198 Alpha virt. eigenvalues -- 0.76237 0.81549 0.81680 0.85299 0.88474 Alpha virt. eigenvalues -- 0.89547 0.93270 0.93988 0.99972 1.06381 Alpha virt. eigenvalues -- 1.06880 1.10272 1.10921 1.16329 1.16555 Alpha virt. eigenvalues -- 1.17360 1.20257 1.23814 1.25452 1.27040 Alpha virt. eigenvalues -- 1.28032 1.28268 1.33066 1.40436 1.48850 Alpha virt. eigenvalues -- 1.51480 1.51933 1.56731 1.67760 1.79197 Alpha virt. eigenvalues -- 2.14942 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194369 0.403625 0.388704 0.493555 -0.042592 -0.075976 2 H 0.403625 0.525248 -0.029262 -0.045149 0.003217 -0.001163 3 H 0.388704 -0.029262 0.521710 -0.037921 -0.003580 0.004228 4 C 0.493555 -0.045149 -0.037921 5.072186 0.405317 0.493421 5 H -0.042592 0.003217 -0.003580 0.405317 0.523828 -0.042589 6 C -0.075976 -0.001163 0.004228 0.493421 -0.042589 5.194482 7 H 0.004228 -0.000057 -0.000140 -0.037920 -0.003578 0.388693 8 H -0.001164 0.002113 -0.000057 -0.045134 0.003216 0.403613 9 C 0.129844 -0.026244 -0.013073 -0.056524 -0.000432 -0.030063 10 H -0.026256 0.001650 -0.001260 -0.008812 0.000744 0.000516 11 H -0.013079 -0.001260 -0.000710 0.001971 -0.000035 0.000432 12 C -0.056508 -0.008799 0.001969 -0.065697 -0.000202 -0.056545 13 H -0.000431 0.000743 -0.000035 -0.000204 0.000017 -0.000429 14 C -0.030058 0.000517 0.000432 -0.056553 -0.000429 0.129986 15 H 0.000433 -0.000028 -0.000001 0.001974 -0.000035 -0.013116 16 H 0.000515 -0.000002 -0.000028 -0.008809 0.000744 -0.026252 7 8 9 10 11 12 1 C 0.004228 -0.001164 0.129844 -0.026256 -0.013079 -0.056508 2 H -0.000057 0.002113 -0.026244 0.001650 -0.001260 -0.008799 3 H -0.000140 -0.000057 -0.013073 -0.001260 -0.000710 0.001969 4 C -0.037920 -0.045134 -0.056524 -0.008812 0.001971 -0.065697 5 H -0.003578 0.003216 -0.000432 0.000744 -0.000035 -0.000202 6 C 0.388693 0.403613 -0.030063 0.000516 0.000432 -0.056545 7 H 0.521714 -0.029250 0.000433 -0.000028 -0.000001 0.001973 8 H -0.029250 0.525211 0.000516 -0.000002 -0.000028 -0.008796 9 C 0.000433 0.000516 5.194371 0.403628 0.388695 0.493565 10 H -0.000028 -0.000002 0.403628 0.525278 -0.029264 -0.045150 11 H -0.000001 -0.000028 0.388695 -0.029264 0.521716 -0.037911 12 C 0.001973 -0.008796 0.493565 -0.045150 -0.037911 5.072157 13 H -0.000035 0.000743 -0.042587 0.003217 -0.003579 0.405320 14 C -0.013114 -0.026230 -0.075996 -0.001162 0.004229 0.493427 15 H -0.000713 -0.001259 0.004229 -0.000057 -0.000140 -0.037912 16 H -0.001259 0.001649 -0.001162 0.002113 -0.000057 -0.045126 13 14 15 16 1 C -0.000431 -0.030058 0.000433 0.000515 2 H 0.000743 0.000517 -0.000028 -0.000002 3 H -0.000035 0.000432 -0.000001 -0.000028 4 C -0.000204 -0.056553 0.001974 -0.008809 5 H 0.000017 -0.000429 -0.000035 0.000744 6 C -0.000429 0.129986 -0.013116 -0.026252 7 H -0.000035 -0.013114 -0.000713 -0.001259 8 H 0.000743 -0.026230 -0.001259 0.001649 9 C -0.042587 -0.075996 0.004229 -0.001162 10 H 0.003217 -0.001162 -0.000057 0.002113 11 H -0.003579 0.004229 -0.000140 -0.000057 12 C 0.405320 0.493427 -0.037912 -0.045126 13 H 0.523830 -0.042591 -0.003578 0.003216 14 C -0.042591 5.194456 0.388688 0.403613 15 H -0.003578 0.388688 0.521718 -0.029256 16 H 0.003216 0.403613 -0.029256 0.525241 Mulliken atomic charges: 1 1 C -0.369212 2 H 0.174850 3 H 0.169021 4 C -0.105700 5 H 0.156389 6 C -0.369239 7 H 0.169054 8 H 0.174859 9 C -0.369200 10 H 0.174845 11 H 0.169021 12 C -0.105763 13 H 0.156381 14 C -0.369217 15 H 0.169052 16 H 0.174859 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.025341 2 H 0.000000 3 H 0.000000 4 C 0.050689 5 H 0.000000 6 C -0.025327 7 H 0.000000 8 H 0.000000 9 C -0.025334 10 H 0.000000 11 H 0.000000 12 C 0.050619 13 H 0.000000 14 C -0.025305 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.102042 2 H -0.018069 3 H 0.009051 4 C -0.204507 5 H 0.018374 6 C 0.102062 7 H 0.009039 8 H -0.018064 9 C 0.102203 10 H -0.018097 11 H 0.009032 12 C -0.204647 13 H 0.018386 14 C 0.102263 15 H 0.009020 16 H -0.018089 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.093024 2 H 0.000000 3 H 0.000000 4 C -0.186133 5 H 0.000000 6 C 0.093037 7 H 0.000000 8 H 0.000000 9 C 0.093139 10 H 0.000000 11 H 0.000000 12 C -0.186261 13 H 0.000000 14 C 0.093194 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.6973 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0007 Y= -0.0007 Z= 0.0001 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.2479 YY= -35.7666 ZZ= -36.8104 XY= -0.0015 XZ= -1.9232 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3062 YY= 3.1750 ZZ= 2.1312 XY= -0.0015 XZ= -1.9232 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0025 YYY= -0.0016 ZZZ= 0.0000 XYY= -0.0016 XXY= 0.0031 XXZ= -0.0016 XZZ= -0.0011 YZZ= -0.0013 YYZ= -0.0001 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.4268 YYYY= -312.7592 ZZZZ= -90.1720 XXXY= -0.0105 XXXZ= -12.2568 YYYX= -0.0036 YYYZ= -0.0029 ZZZX= -2.3961 ZZZY= -0.0005 XXYY= -112.8307 XXZZ= -74.2546 YYZZ= -69.7163 XXYZ= -0.0004 YYXZ= -3.8600 ZZXY= -0.0002 N-N= 2.317854835049D+02 E-N=-1.005513138278D+03 KE= 2.331851550326D+02 Exact polarizability: 68.470 -0.001 73.476 -5.324 -0.001 52.221 Approx polarizability: 67.800 -0.001 70.461 -6.533 -0.001 47.871 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002737425 0.003792037 -0.000180501 2 1 -0.000251146 0.000947119 -0.000186774 3 1 -0.000317576 0.000382147 -0.000631018 4 6 -0.003296726 -0.000002622 0.000731422 5 1 -0.000513334 -0.000003951 0.000478039 6 6 -0.002689654 -0.003821354 -0.000079926 7 1 -0.000350887 -0.000351168 -0.000669630 8 1 -0.000237022 -0.000947288 -0.000178292 9 6 0.002764261 0.003807661 0.000161091 10 1 0.000246832 0.000950661 0.000197162 11 1 0.000329145 0.000365317 0.000638814 12 6 0.003240177 0.000019458 -0.000730047 13 1 0.000508776 -0.000001932 -0.000480115 14 6 0.002695783 -0.003849268 0.000082435 15 1 0.000362807 -0.000347602 0.000667434 16 1 0.000245990 -0.000939214 0.000179906 ------------------------------------------------------------------- Cartesian Forces: Max 0.003849268 RMS 0.001568364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005283468 RMS 0.001705329 Search for a saddle point. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.05211 0.00875 0.02159 0.02291 0.02453 Eigenvalues --- 0.02568 0.02921 0.03143 0.03575 0.03600 Eigenvalues --- 0.03763 0.04077 0.05724 0.07726 0.08821 Eigenvalues --- 0.10632 0.12269 0.12581 0.12706 0.13803 Eigenvalues --- 0.13842 0.16174 0.16855 0.17771 0.18541 Eigenvalues --- 0.22254 0.23629 0.27995 0.36254 0.36427 Eigenvalues --- 0.37674 0.38021 0.39381 0.39457 0.41003 Eigenvalues --- 0.41811 0.43251 0.43330 0.47178 0.56153 Eigenvalues --- 0.56649 0.578791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01361 0.01841 0.12997 -0.39799 -0.08818 R6 R7 R8 R9 R10 1 -0.21278 -0.08823 -0.21289 0.00000 -0.13001 R11 R12 R13 R14 R15 1 -0.01839 -0.01364 0.39801 0.21254 0.08845 R16 R17 R18 R19 R20 1 0.21261 0.08854 0.01361 0.01840 0.12999 R21 R22 R23 R24 A1 1 0.00000 -0.13002 -0.01838 -0.01363 -0.02482 A2 A3 A4 A5 A6 1 -0.06398 -0.06942 -0.01763 -0.00002 0.01763 A7 A8 A9 A10 A11 1 0.06941 0.06401 0.02480 -0.02481 -0.06396 A12 A13 A14 A15 A16 1 -0.06943 -0.01763 -0.00001 0.01763 0.06941 A17 A18 D1 D2 D3 1 0.06398 0.02477 0.12979 0.12634 -0.16806 D4 D5 D6 D7 D8 1 -0.17152 -0.17159 0.12637 -0.16804 0.12991 D9 D10 D11 D12 D13 1 0.12984 0.12637 -0.16798 -0.17145 -0.17152 D14 D15 D16 1 0.12640 -0.16799 0.12994 RFO step: Lambda0=1.395726287D-08 Lambda=-1.21116701D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02461204 RMS(Int)= 0.00015111 Iteration 2 RMS(Cart)= 0.00017824 RMS(Int)= 0.00006127 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 0.00035 0.00000 -0.00012 -0.00013 2.02990 R2 2.03338 -0.00085 0.00000 -0.00048 -0.00049 2.03289 R3 2.62520 0.00528 0.00000 0.00395 0.00395 2.62915 R4 3.81666 0.00248 0.00000 0.09878 0.09870 3.91536 R5 4.51882 -0.00024 0.00000 0.05845 0.05846 4.57729 R6 4.64231 0.00172 0.00000 0.08642 0.08644 4.72876 R7 4.51895 -0.00026 0.00000 0.05835 0.05836 4.57731 R8 4.64254 0.00171 0.00000 0.08620 0.08623 4.72877 R9 2.03306 0.00063 0.00000 0.00198 0.00198 2.03503 R10 2.62532 0.00528 0.00000 0.00382 0.00382 2.62914 R11 2.03347 -0.00090 0.00000 -0.00057 -0.00058 2.03288 R12 2.03004 0.00037 0.00000 -0.00013 -0.00014 2.02990 R13 3.81621 0.00247 0.00000 0.09925 0.09917 3.91539 R14 4.64108 0.00175 0.00000 0.08756 0.08759 4.72866 R15 4.51905 -0.00028 0.00000 0.05828 0.05829 4.57734 R16 4.64121 0.00174 0.00000 0.08743 0.08746 4.72867 R17 4.51940 -0.00030 0.00000 0.05797 0.05799 4.57739 R18 2.03000 0.00035 0.00000 -0.00009 -0.00010 2.02990 R19 2.03342 -0.00087 0.00000 -0.00052 -0.00053 2.03289 R20 2.62527 0.00526 0.00000 0.00388 0.00388 2.62916 R21 2.03305 0.00063 0.00000 0.00198 0.00198 2.03503 R22 2.62534 0.00528 0.00000 0.00380 0.00380 2.62914 R23 2.03347 -0.00090 0.00000 -0.00057 -0.00059 2.03288 R24 2.03004 0.00036 0.00000 -0.00013 -0.00014 2.02990 A1 1.98642 -0.00110 0.00000 -0.00077 -0.00090 1.98552 A2 2.07459 0.00058 0.00000 0.00987 0.00977 2.08436 A3 2.07716 0.00095 0.00000 0.00401 0.00392 2.08108 A4 2.06297 -0.00093 0.00000 -0.00554 -0.00561 2.05736 A5 2.10284 0.00166 0.00000 0.01766 0.01758 2.12041 A6 2.06299 -0.00093 0.00000 -0.00556 -0.00563 2.05736 A7 2.07714 0.00095 0.00000 0.00404 0.00395 2.08109 A8 2.07462 0.00057 0.00000 0.00986 0.00976 2.08438 A9 1.98650 -0.00111 0.00000 -0.00085 -0.00098 1.98552 A10 1.98639 -0.00110 0.00000 -0.00074 -0.00087 1.98552 A11 2.07454 0.00060 0.00000 0.00993 0.00982 2.08436 A12 2.07723 0.00094 0.00000 0.00395 0.00385 2.08108 A13 2.06303 -0.00094 0.00000 -0.00560 -0.00567 2.05736 A14 2.10271 0.00170 0.00000 0.01779 0.01770 2.12041 A15 2.06301 -0.00095 0.00000 -0.00558 -0.00565 2.05736 A16 2.07719 0.00095 0.00000 0.00399 0.00390 2.08110 A17 2.07468 0.00057 0.00000 0.00979 0.00969 2.08438 A18 1.98642 -0.00110 0.00000 -0.00077 -0.00089 1.98553 D1 -2.87070 -0.00001 0.00000 -0.00215 -0.00219 -2.87289 D2 0.62533 0.00082 0.00000 -0.02152 -0.02155 0.60378 D3 -0.31556 0.00043 0.00000 0.02161 0.02166 -0.29390 D4 -3.10271 0.00125 0.00000 0.00224 0.00229 -3.10042 D5 3.10227 -0.00123 0.00000 -0.00187 -0.00191 3.10036 D6 -0.62558 -0.00083 0.00000 0.02176 0.02180 -0.60377 D7 0.31512 -0.00041 0.00000 -0.02124 -0.02129 0.29384 D8 2.87046 -0.00001 0.00000 0.00239 0.00243 2.87289 D9 -2.87051 -0.00001 0.00000 -0.00233 -0.00237 -2.87288 D10 0.62568 0.00079 0.00000 -0.02184 -0.02188 0.60380 D11 -0.31540 0.00043 0.00000 0.02147 0.02152 -0.29389 D12 -3.10240 0.00124 0.00000 0.00196 0.00201 -3.10039 D13 3.10201 -0.00121 0.00000 -0.00163 -0.00168 3.10034 D14 -0.62580 -0.00081 0.00000 0.02197 0.02201 -0.60379 D15 0.31501 -0.00041 0.00000 -0.02114 -0.02118 0.29383 D16 2.87039 -0.00001 0.00000 0.00247 0.00250 2.87290 Item Value Threshold Converged? Maximum Force 0.005283 0.000450 NO RMS Force 0.001705 0.000300 NO Maximum Displacement 0.050646 0.001800 NO RMS Displacement 0.024690 0.001200 NO Predicted change in Energy=-6.470154D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.003489 1.213676 -0.258143 2 1 0 -0.836099 1.297759 -1.315862 3 1 0 -1.324822 2.130379 0.204086 4 6 0 -1.428697 -0.000241 0.272223 5 1 0 -1.829197 -0.000324 1.271873 6 6 0 -1.003107 -1.213997 -0.258189 7 1 0 -1.324093 -2.130827 0.204027 8 1 0 -0.835688 -1.297998 -1.315909 9 6 0 1.003073 1.213984 0.258153 10 1 0 0.835643 1.298013 1.315871 11 1 0 1.324112 2.130792 -0.204072 12 6 0 1.428680 0.000205 -0.272209 13 1 0 1.829200 0.000253 -1.271850 14 6 0 1.003449 -1.213685 0.258183 15 1 0 1.324716 -2.130413 -0.204038 16 1 0 0.836027 -1.297749 1.315898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074179 0.000000 3 H 1.075758 1.800652 0.000000 4 C 1.391289 2.134946 2.134239 0.000000 5 H 2.120504 3.060659 2.436075 1.076893 0.000000 6 C 2.427673 2.730474 3.391468 1.391283 2.120499 7 H 3.391472 3.781984 4.261206 2.134242 2.436076 8 H 2.730482 2.595758 3.781985 2.134947 3.060659 9 C 2.071920 2.422209 2.502358 2.718096 3.244061 10 H 2.422197 3.117810 2.568366 2.811031 2.964623 11 H 2.502350 2.568372 2.680195 3.513704 4.082087 12 C 2.718116 2.811065 3.513726 2.908781 3.605267 13 H 3.244091 2.964672 4.082117 3.605281 4.455827 14 C 3.191625 3.488396 4.075112 2.718083 3.244024 15 H 4.075095 4.202100 5.033981 3.513650 4.082004 16 H 3.488363 4.056948 4.202078 2.811006 2.964569 6 7 8 9 10 6 C 0.000000 7 H 1.075756 0.000000 8 H 1.074177 1.800652 0.000000 9 C 3.191624 4.075094 3.488376 0.000000 10 H 3.488389 4.202094 4.056955 1.074179 0.000000 11 H 4.075107 5.033978 4.202085 1.075758 1.800653 12 C 2.718101 3.513667 2.811050 1.391289 2.134946 13 H 3.244053 4.082030 2.964629 2.120504 3.060659 14 C 2.071933 2.502305 2.422250 2.427670 2.730474 15 H 2.502301 2.680057 2.568368 3.391470 3.781986 16 H 2.422226 2.568344 3.117857 2.730482 2.595762 11 12 13 14 15 11 H 0.000000 12 C 2.134240 0.000000 13 H 2.436074 1.076893 0.000000 14 C 3.391465 1.391282 2.120498 0.000000 15 H 4.261206 2.134242 2.436076 1.075756 0.000000 16 H 3.781988 2.134948 3.060660 1.074177 1.800653 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 -1.004340 1.213838 -0.254027 2 1 0 -0.841283 1.297893 -1.312425 3 1 0 -1.323631 2.130592 0.209515 4 6 0 -1.427550 -0.000012 0.278086 5 1 0 -1.823942 -0.000031 1.279372 6 6 0 -1.004328 -1.213835 -0.254065 7 1 0 -1.323552 -2.130614 0.209469 8 1 0 -0.841267 -1.297865 -1.312463 9 6 0 1.004326 1.213842 0.254023 10 1 0 0.841255 1.297900 1.312419 11 1 0 1.323604 2.130600 -0.209521 12 6 0 1.427566 -0.000003 -0.278078 13 1 0 1.823977 -0.000019 -1.279355 14 6 0 1.004332 -1.213827 0.254061 15 1 0 1.323559 -2.130606 -0.209472 16 1 0 0.841243 -1.297862 1.312455 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5460427 3.9079208 2.4090890 Standard basis: 6-31G (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, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9075108976 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= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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) = -232.811313438 A.U. after 11 cycles Convg = 0.5492D-08 -V/T = 1.9988 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000511159 0.000110575 -0.000096955 2 1 -0.000051596 0.000021593 -0.000058327 3 1 -0.000142029 0.000035613 -0.000018956 4 6 -0.000185139 -0.000000674 0.000053160 5 1 -0.000017468 0.000000072 -0.000003166 6 6 -0.000514417 -0.000110609 -0.000091442 7 1 -0.000146616 -0.000035962 -0.000019487 8 1 -0.000048847 -0.000021048 -0.000058343 9 6 0.000511494 0.000112601 0.000097708 10 1 0.000052081 0.000021885 0.000058126 11 1 0.000143109 0.000035782 0.000019491 12 6 0.000181499 -0.000000145 -0.000055190 13 1 0.000017489 0.000000023 0.000003018 14 6 0.000513849 -0.000112586 0.000092092 15 1 0.000147425 -0.000035967 0.000019927 16 1 0.000050323 -0.000021152 0.000058345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514417 RMS 0.000166280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000298987 RMS 0.000103886 Search for a saddle point. Step number 2 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.05211 0.00832 0.02159 0.02291 0.02453 Eigenvalues --- 0.02568 0.02921 0.03143 0.03574 0.03600 Eigenvalues --- 0.03761 0.04071 0.05724 0.07726 0.08775 Eigenvalues --- 0.10630 0.12268 0.12580 0.12706 0.13801 Eigenvalues --- 0.13840 0.16171 0.16855 0.17770 0.18528 Eigenvalues --- 0.22252 0.23626 0.27987 0.36249 0.36426 Eigenvalues --- 0.37672 0.38013 0.39381 0.39457 0.41002 Eigenvalues --- 0.41811 0.43235 0.43329 0.47173 0.56152 Eigenvalues --- 0.56648 0.578291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01366 0.01854 0.13000 -0.39724 -0.08828 R6 R7 R8 R9 R10 1 -0.21297 -0.08832 -0.21308 0.00000 -0.13003 R11 R12 R13 R14 R15 1 -0.01852 -0.01369 0.39731 0.21279 0.08858 R16 R17 R18 R19 R20 1 0.21286 0.08866 0.01366 0.01853 0.13002 R21 R22 R23 R24 A1 1 0.00000 -0.13004 -0.01851 -0.01369 -0.02188 A2 A3 A4 A5 A6 1 -0.06153 -0.06704 -0.01769 -0.00001 0.01769 A7 A8 A9 A10 A11 1 0.06704 0.06157 0.02187 -0.02187 -0.06151 A12 A13 A14 A15 A16 1 -0.06705 -0.01769 -0.00001 0.01769 0.06705 A17 A18 D1 D2 D3 1 0.06156 0.02186 0.13041 0.12720 -0.16899 D4 D5 D6 D7 D8 1 -0.17220 -0.17228 0.12723 -0.16898 0.13053 D9 D10 D11 D12 D13 1 0.13045 0.12723 -0.16891 -0.17214 -0.17221 D14 D15 D16 1 0.12726 -0.16892 0.13055 RFO step: Lambda0=3.995850179D-11 Lambda=-3.22458607D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00438677 RMS(Int)= 0.00000565 Iteration 2 RMS(Cart)= 0.00000667 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02990 0.00003 0.00000 -0.00004 -0.00004 2.02986 R2 2.03289 -0.00007 0.00000 -0.00002 -0.00002 2.03287 R3 2.62915 0.00019 0.00000 -0.00066 -0.00066 2.62850 R4 3.91536 0.00030 0.00000 0.02162 0.02162 3.93698 R5 4.57729 0.00005 0.00000 0.01435 0.01435 4.59164 R6 4.72876 0.00024 0.00000 0.01932 0.01932 4.74808 R7 4.57731 0.00005 0.00000 0.01433 0.01433 4.59164 R8 4.72877 0.00024 0.00000 0.01931 0.01931 4.74808 R9 2.03503 0.00000 0.00000 0.00003 0.00003 2.03506 R10 2.62914 0.00019 0.00000 -0.00065 -0.00065 2.62850 R11 2.03288 -0.00007 0.00000 -0.00002 -0.00002 2.03287 R12 2.02990 0.00003 0.00000 -0.00004 -0.00004 2.02986 R13 3.91539 0.00030 0.00000 0.02160 0.02159 3.93698 R14 4.72866 0.00024 0.00000 0.01941 0.01941 4.74807 R15 4.57734 0.00005 0.00000 0.01430 0.01430 4.59164 R16 4.72867 0.00024 0.00000 0.01940 0.01940 4.74807 R17 4.57739 0.00004 0.00000 0.01426 0.01426 4.59165 R18 2.02990 0.00002 0.00000 -0.00004 -0.00004 2.02986 R19 2.03289 -0.00007 0.00000 -0.00002 -0.00002 2.03287 R20 2.62916 0.00019 0.00000 -0.00066 -0.00066 2.62850 R21 2.03503 0.00000 0.00000 0.00003 0.00003 2.03506 R22 2.62914 0.00019 0.00000 -0.00065 -0.00065 2.62850 R23 2.03288 -0.00008 0.00000 -0.00002 -0.00002 2.03287 R24 2.02990 0.00003 0.00000 -0.00004 -0.00004 2.02986 A1 1.98552 -0.00002 0.00000 0.00114 0.00113 1.98665 A2 2.08436 0.00001 0.00000 0.00101 0.00100 2.08537 A3 2.08108 0.00003 0.00000 0.00069 0.00069 2.08176 A4 2.05736 -0.00001 0.00000 -0.00026 -0.00027 2.05709 A5 2.12041 0.00000 0.00000 0.00208 0.00207 2.12249 A6 2.05736 -0.00001 0.00000 -0.00026 -0.00027 2.05709 A7 2.08109 0.00003 0.00000 0.00068 0.00067 2.08177 A8 2.08438 0.00001 0.00000 0.00100 0.00099 2.08537 A9 1.98552 -0.00002 0.00000 0.00114 0.00113 1.98666 A10 1.98552 -0.00002 0.00000 0.00114 0.00113 1.98666 A11 2.08436 0.00001 0.00000 0.00101 0.00100 2.08537 A12 2.08108 0.00003 0.00000 0.00069 0.00069 2.08176 A13 2.05736 -0.00001 0.00000 -0.00026 -0.00027 2.05709 A14 2.12041 0.00000 0.00000 0.00208 0.00208 2.12248 A15 2.05736 -0.00001 0.00000 -0.00026 -0.00027 2.05709 A16 2.08110 0.00003 0.00000 0.00067 0.00067 2.08177 A17 2.08438 0.00001 0.00000 0.00099 0.00099 2.08537 A18 1.98553 -0.00002 0.00000 0.00114 0.00113 1.98666 D1 -2.87289 -0.00001 0.00000 -0.00272 -0.00272 -2.87561 D2 0.60378 0.00004 0.00000 -0.00790 -0.00790 0.59587 D3 -0.29390 0.00003 0.00000 0.00316 0.00316 -0.29074 D4 -3.10042 0.00008 0.00000 -0.00202 -0.00202 -3.10244 D5 3.10036 -0.00008 0.00000 0.00208 0.00208 3.10244 D6 -0.60377 -0.00004 0.00000 0.00790 0.00790 -0.59587 D7 0.29384 -0.00003 0.00000 -0.00310 -0.00310 0.29074 D8 2.87289 0.00001 0.00000 0.00272 0.00272 2.87561 D9 -2.87288 -0.00001 0.00000 -0.00273 -0.00273 -2.87561 D10 0.60380 0.00004 0.00000 -0.00792 -0.00793 0.59587 D11 -0.29389 0.00003 0.00000 0.00314 0.00315 -0.29074 D12 -3.10039 0.00008 0.00000 -0.00205 -0.00205 -3.10244 D13 3.10034 -0.00008 0.00000 0.00211 0.00210 3.10244 D14 -0.60379 -0.00004 0.00000 0.00791 0.00791 -0.59587 D15 0.29383 -0.00003 0.00000 -0.00309 -0.00309 0.29074 D16 2.87290 0.00001 0.00000 0.00272 0.00272 2.87561 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.010686 0.001800 NO RMS Displacement 0.004388 0.001200 NO Predicted change in Energy=-1.618135D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009141 1.214072 -0.259126 2 1 0 -0.839119 1.298099 -1.316409 3 1 0 -1.330177 2.130616 0.203601 4 6 0 -1.431136 -0.000235 0.271999 5 1 0 -1.831741 -0.000303 1.271623 6 6 0 -1.008762 -1.214405 -0.259138 7 1 0 -1.329509 -2.131054 0.203582 8 1 0 -0.838713 -1.298369 -1.316421 9 6 0 1.008727 1.214384 0.259139 10 1 0 0.838677 1.298350 1.316422 11 1 0 1.329477 2.131031 -0.203581 12 6 0 1.431101 0.000212 -0.271993 13 1 0 1.831708 0.000275 -1.271617 14 6 0 1.009104 -1.214093 0.259135 15 1 0 1.330136 -2.130639 -0.203589 16 1 0 0.839077 -1.298115 1.316417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074158 0.000000 3 H 1.075747 1.801292 0.000000 4 C 1.390941 2.135227 2.134338 0.000000 5 H 2.120040 3.060891 2.435785 1.076909 0.000000 6 C 2.428478 2.731168 3.392138 1.390940 2.120039 7 H 3.392139 3.782848 4.261670 2.134338 2.435785 8 H 2.731168 2.596468 3.782848 2.135227 3.060891 9 C 2.083359 2.429792 2.512575 2.725508 3.250976 10 H 2.429790 3.121986 2.575842 2.815882 2.969787 11 H 2.512575 2.575843 2.690643 3.519867 4.088045 12 C 2.725510 2.815886 3.519868 2.913474 3.609555 13 H 3.250978 2.969792 4.088048 3.609557 4.459700 14 C 3.199670 3.494191 4.081959 2.725507 3.250972 15 H 4.081959 4.207170 5.039976 3.519862 4.088037 16 H 3.494185 4.060596 4.207163 2.815879 2.969780 6 7 8 9 10 6 C 0.000000 7 H 1.075747 0.000000 8 H 1.074158 1.801292 0.000000 9 C 3.199670 4.081959 3.494188 0.000000 10 H 3.494189 4.207167 4.060597 1.074158 0.000000 11 H 4.081959 5.039976 4.207166 1.075747 1.801292 12 C 2.725508 3.519863 2.815883 1.390941 2.135227 13 H 3.250974 4.088039 2.969786 2.120040 3.060891 14 C 2.083360 2.512571 2.429795 2.428477 2.731166 15 H 2.512571 2.690632 2.575844 3.392138 3.782847 16 H 2.429792 2.575841 3.121989 2.731166 2.596465 11 12 13 14 15 11 H 0.000000 12 C 2.134338 0.000000 13 H 2.435786 1.076909 0.000000 14 C 3.392138 1.390940 2.120039 0.000000 15 H 4.261670 2.134338 2.435786 1.075747 0.000000 16 H 3.782847 2.135227 3.060891 1.074158 1.801292 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 1.010293 1.214239 0.253784 2 1 0 0.845861 1.298236 1.311953 3 1 0 1.328731 2.130834 -0.210633 4 6 0 1.429657 -0.000002 -0.279573 5 1 0 1.824962 -0.000003 -1.281305 6 6 0 1.010291 -1.214239 0.253788 7 1 0 1.328725 -2.130836 -0.210627 8 1 0 0.845857 -1.298232 1.311957 9 6 0 -1.010291 1.214239 -0.253784 10 1 0 -0.845857 1.298235 -1.311953 11 1 0 -1.328729 2.130835 0.210632 12 6 0 -1.429659 0.000000 0.279573 13 1 0 -1.824964 -0.000002 1.281304 14 6 0 -1.010292 -1.214238 -0.253788 15 1 0 -1.328726 -2.130835 0.210626 16 1 0 -0.845855 -1.298230 -1.311957 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5429640 3.8828665 2.3991574 Standard basis: 6-31G (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, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6157136546 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) = -232.811331184 A.U. after 13 cycles Convg = 0.1730D-08 -V/T = 1.9988 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039728 0.000019168 -0.000024581 2 1 -0.000013101 -0.000000282 -0.000006838 3 1 -0.000019647 -0.000000039 -0.000007516 4 6 -0.000033230 0.000000273 0.000031390 5 1 -0.000002215 0.000000000 0.000000397 6 6 -0.000039959 -0.000019552 -0.000024332 7 1 -0.000019937 0.000000074 -0.000007608 8 1 -0.000012946 0.000000307 -0.000006741 9 6 0.000039623 0.000019448 0.000024671 10 1 0.000013204 -0.000000214 0.000006824 11 1 0.000019715 -0.000000028 0.000007544 12 6 0.000033068 0.000000201 -0.000031570 13 1 0.000002229 0.000000004 -0.000000400 14 6 0.000039832 -0.000019681 0.000024392 15 1 0.000019979 0.000000076 0.000007617 16 1 0.000013113 0.000000243 0.000006751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039959 RMS 0.000018879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029651 RMS 0.000013115 Search for a saddle point. Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.05210 0.00749 0.02159 0.02291 0.02453 Eigenvalues --- 0.02568 0.02921 0.03143 0.03574 0.03599 Eigenvalues --- 0.03759 0.04063 0.05724 0.07726 0.08775 Eigenvalues --- 0.10630 0.12268 0.12579 0.12706 0.13800 Eigenvalues --- 0.13838 0.16170 0.16855 0.17770 0.18525 Eigenvalues --- 0.22251 0.23626 0.27962 0.36247 0.36426 Eigenvalues --- 0.37672 0.38005 0.39381 0.39457 0.41002 Eigenvalues --- 0.41811 0.43228 0.43329 0.47173 0.56152 Eigenvalues --- 0.56647 0.578061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01368 0.01857 0.13000 -0.39703 -0.08831 R6 R7 R8 R9 R10 1 -0.21303 -0.08835 -0.21314 0.00000 -0.13004 R11 R12 R13 R14 R15 1 -0.01855 -0.01371 0.39711 0.21286 0.08862 R16 R17 R18 R19 R20 1 0.21293 0.08869 0.01368 0.01856 0.13002 R21 R22 R23 R24 A1 1 0.00000 -0.13004 -0.01854 -0.01370 -0.02126 A2 A3 A4 A5 A6 1 -0.06101 -0.06653 -0.01770 -0.00001 0.01770 A7 A8 A9 A10 A11 1 0.06655 0.06105 0.02125 -0.02125 -0.06099 A12 A13 A14 A15 A16 1 -0.06655 -0.01770 -0.00001 0.01770 0.06656 A17 A18 D1 D2 D3 1 0.06104 0.02124 0.13054 0.12738 -0.16919 D4 D5 D6 D7 D8 1 -0.17236 -0.17243 0.12741 -0.16918 0.13066 D9 D10 D11 D12 D13 1 0.13059 0.12741 -0.16912 -0.17229 -0.17236 D14 D15 D16 1 0.12745 -0.16913 0.13068 RFO step: Lambda0=1.045621922D-13 Lambda=-4.29830971D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055259 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02986 0.00000 0.00000 0.00000 0.00000 2.02986 R2 2.03287 -0.00001 0.00000 -0.00001 -0.00001 2.03286 R3 2.62850 0.00003 0.00000 -0.00004 -0.00004 2.62846 R4 3.93698 0.00003 0.00000 0.00250 0.00250 3.93948 R5 4.59164 0.00001 0.00000 0.00185 0.00185 4.59349 R6 4.74808 0.00002 0.00000 0.00236 0.00236 4.75043 R7 4.59164 0.00001 0.00000 0.00184 0.00184 4.59349 R8 4.74808 0.00002 0.00000 0.00235 0.00235 4.75043 R9 2.03506 0.00000 0.00000 0.00000 0.00000 2.03506 R10 2.62850 0.00003 0.00000 -0.00004 -0.00004 2.62846 R11 2.03287 -0.00001 0.00000 -0.00001 -0.00001 2.03286 R12 2.02986 0.00000 0.00000 0.00000 0.00000 2.02986 R13 3.93698 0.00003 0.00000 0.00250 0.00250 3.93948 R14 4.74807 0.00002 0.00000 0.00236 0.00236 4.75043 R15 4.59164 0.00001 0.00000 0.00184 0.00184 4.59349 R16 4.74807 0.00002 0.00000 0.00236 0.00236 4.75043 R17 4.59165 0.00001 0.00000 0.00184 0.00184 4.59349 R18 2.02986 0.00000 0.00000 0.00000 0.00000 2.02986 R19 2.03287 -0.00001 0.00000 -0.00001 -0.00001 2.03286 R20 2.62850 0.00003 0.00000 -0.00004 -0.00004 2.62846 R21 2.03506 0.00000 0.00000 0.00000 0.00000 2.03506 R22 2.62850 0.00003 0.00000 -0.00004 -0.00004 2.62846 R23 2.03287 -0.00001 0.00000 -0.00001 -0.00001 2.03286 R24 2.02986 0.00000 0.00000 0.00000 0.00000 2.02986 A1 1.98665 0.00000 0.00000 0.00011 0.00011 1.98677 A2 2.08537 0.00000 0.00000 0.00004 0.00004 2.08541 A3 2.08176 0.00000 0.00000 0.00009 0.00009 2.08185 A4 2.05709 0.00001 0.00000 0.00004 0.00004 2.05713 A5 2.12249 -0.00002 0.00000 0.00010 0.00010 2.12259 A6 2.05709 0.00001 0.00000 0.00004 0.00004 2.05713 A7 2.08177 0.00000 0.00000 0.00009 0.00009 2.08185 A8 2.08537 0.00000 0.00000 0.00004 0.00004 2.08541 A9 1.98666 0.00000 0.00000 0.00011 0.00011 1.98677 A10 1.98666 0.00000 0.00000 0.00011 0.00011 1.98677 A11 2.08537 0.00000 0.00000 0.00004 0.00004 2.08541 A12 2.08176 0.00000 0.00000 0.00009 0.00009 2.08185 A13 2.05709 0.00001 0.00000 0.00004 0.00004 2.05713 A14 2.12248 -0.00002 0.00000 0.00010 0.00010 2.12259 A15 2.05709 0.00001 0.00000 0.00004 0.00004 2.05713 A16 2.08177 0.00000 0.00000 0.00009 0.00009 2.08185 A17 2.08537 0.00000 0.00000 0.00004 0.00004 2.08541 A18 1.98666 0.00000 0.00000 0.00011 0.00011 1.98677 D1 -2.87561 0.00000 0.00000 -0.00030 -0.00030 -2.87591 D2 0.59587 0.00000 0.00000 -0.00093 -0.00093 0.59495 D3 -0.29074 0.00000 0.00000 0.00020 0.00020 -0.29054 D4 -3.10244 0.00000 0.00000 -0.00042 -0.00042 -3.10287 D5 3.10244 0.00000 0.00000 0.00043 0.00043 3.10287 D6 -0.59587 0.00000 0.00000 0.00093 0.00093 -0.59495 D7 0.29074 0.00000 0.00000 -0.00020 -0.00020 0.29054 D8 2.87561 0.00000 0.00000 0.00030 0.00030 2.87591 D9 -2.87561 0.00000 0.00000 -0.00030 -0.00030 -2.87591 D10 0.59587 0.00000 0.00000 -0.00093 -0.00093 0.59495 D11 -0.29074 0.00000 0.00000 0.00020 0.00020 -0.29054 D12 -3.10244 0.00000 0.00000 -0.00042 -0.00042 -3.10287 D13 3.10244 0.00000 0.00000 0.00043 0.00043 3.10287 D14 -0.59587 0.00000 0.00000 0.00093 0.00093 -0.59495 D15 0.29074 0.00000 0.00000 -0.00020 -0.00020 0.29054 D16 2.87561 0.00000 0.00000 0.00030 0.00030 2.87591 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001282 0.001800 YES RMS Displacement 0.000553 0.001200 YES Predicted change in Energy=-2.149154D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0757 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3909 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0834 -DE/DX = 0.0 ! ! R5 R(1,10) 2.4298 -DE/DX = 0.0 ! ! R6 R(1,11) 2.5126 -DE/DX = 0.0 ! ! R7 R(2,9) 2.4298 -DE/DX = 0.0 ! ! R8 R(3,9) 2.5126 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3909 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0757 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R13 R(6,14) 2.0834 -DE/DX = 0.0 ! ! R14 R(6,15) 2.5126 -DE/DX = 0.0 ! ! R15 R(6,16) 2.4298 -DE/DX = 0.0 ! ! R16 R(7,14) 2.5126 -DE/DX = 0.0 ! ! R17 R(8,14) 2.4298 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0757 -DE/DX = 0.0 ! ! R20 R(9,12) 1.3909 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R22 R(12,14) 1.3909 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0757 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8269 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.4826 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.2763 -DE/DX = 0.0 ! ! A4 A(1,4,5) 117.8628 -DE/DX = 0.0 ! ! A5 A(1,4,6) 121.6095 -DE/DX = 0.0 ! ! A6 A(5,4,6) 117.8628 -DE/DX = 0.0 ! ! A7 A(4,6,7) 119.2764 -DE/DX = 0.0 ! ! A8 A(4,6,8) 119.4827 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.827 -DE/DX = 0.0 ! ! A10 A(10,9,11) 113.827 -DE/DX = 0.0 ! ! A11 A(10,9,12) 119.4826 -DE/DX = 0.0 ! ! A12 A(11,9,12) 119.2763 -DE/DX = 0.0 ! ! A13 A(9,12,13) 117.8628 -DE/DX = 0.0 ! ! A14 A(9,12,14) 121.6094 -DE/DX = 0.0 ! ! A15 A(13,12,14) 117.8628 -DE/DX = 0.0 ! ! A16 A(12,14,15) 119.2764 -DE/DX = 0.0 ! ! A17 A(12,14,16) 119.4827 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.827 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.7604 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 34.1411 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -16.6584 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.7569 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 177.7567 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -34.141 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 16.6582 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 164.7605 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) -164.7604 -DE/DX = 0.0 ! ! D10 D(10,9,12,14) 34.1411 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) -16.6584 -DE/DX = 0.0 ! ! D12 D(11,9,12,14) -177.7568 -DE/DX = 0.0 ! ! D13 D(9,12,14,15) 177.7567 -DE/DX = 0.0 ! ! D14 D(9,12,14,16) -34.1409 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) 16.6582 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) 164.7606 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009141 1.214072 -0.259126 2 1 0 -0.839119 1.298099 -1.316409 3 1 0 -1.330177 2.130616 0.203601 4 6 0 -1.431136 -0.000235 0.271999 5 1 0 -1.831741 -0.000303 1.271623 6 6 0 -1.008762 -1.214405 -0.259138 7 1 0 -1.329509 -2.131054 0.203582 8 1 0 -0.838713 -1.298369 -1.316421 9 6 0 1.008727 1.214384 0.259139 10 1 0 0.838677 1.298350 1.316422 11 1 0 1.329477 2.131031 -0.203581 12 6 0 1.431101 0.000212 -0.271993 13 1 0 1.831708 0.000275 -1.271617 14 6 0 1.009104 -1.214093 0.259135 15 1 0 1.330136 -2.130639 -0.203589 16 1 0 0.839077 -1.298115 1.316417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074158 0.000000 3 H 1.075747 1.801292 0.000000 4 C 1.390941 2.135227 2.134338 0.000000 5 H 2.120040 3.060891 2.435785 1.076909 0.000000 6 C 2.428478 2.731168 3.392138 1.390940 2.120039 7 H 3.392139 3.782848 4.261670 2.134338 2.435785 8 H 2.731168 2.596468 3.782848 2.135227 3.060891 9 C 2.083359 2.429792 2.512575 2.725508 3.250976 10 H 2.429790 3.121986 2.575842 2.815882 2.969787 11 H 2.512575 2.575843 2.690643 3.519867 4.088045 12 C 2.725510 2.815886 3.519868 2.913474 3.609555 13 H 3.250978 2.969792 4.088048 3.609557 4.459700 14 C 3.199670 3.494191 4.081959 2.725507 3.250972 15 H 4.081959 4.207170 5.039976 3.519862 4.088037 16 H 3.494185 4.060596 4.207163 2.815879 2.969780 6 7 8 9 10 6 C 0.000000 7 H 1.075747 0.000000 8 H 1.074158 1.801292 0.000000 9 C 3.199670 4.081959 3.494188 0.000000 10 H 3.494189 4.207167 4.060597 1.074158 0.000000 11 H 4.081959 5.039976 4.207166 1.075747 1.801292 12 C 2.725508 3.519863 2.815883 1.390941 2.135227 13 H 3.250974 4.088039 2.969786 2.120040 3.060891 14 C 2.083360 2.512571 2.429795 2.428477 2.731166 15 H 2.512571 2.690632 2.575844 3.392138 3.782847 16 H 2.429792 2.575841 3.121989 2.731166 2.596465 11 12 13 14 15 11 H 0.000000 12 C 2.134338 0.000000 13 H 2.435786 1.076909 0.000000 14 C 3.392138 1.390940 2.120039 0.000000 15 H 4.261670 2.134338 2.435786 1.075747 0.000000 16 H 3.782847 2.135227 3.060891 1.074158 1.801292 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 1.010293 1.214239 0.253784 2 1 0 0.845861 1.298236 1.311953 3 1 0 1.328731 2.130834 -0.210633 4 6 0 1.429657 -0.000002 -0.279573 5 1 0 1.824962 -0.000003 -1.281305 6 6 0 1.010291 -1.214239 0.253788 7 1 0 1.328725 -2.130836 -0.210627 8 1 0 0.845857 -1.298232 1.311957 9 6 0 -1.010291 1.214239 -0.253784 10 1 0 -0.845857 1.298235 -1.311953 11 1 0 -1.328729 2.130835 0.210632 12 6 0 -1.429659 0.000000 0.279573 13 1 0 -1.824964 -0.000002 1.281304 14 6 0 -1.010292 -1.214238 -0.253788 15 1 0 -1.328726 -2.130835 0.210626 16 1 0 -0.845855 -1.298230 -1.311957 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5429640 3.8828665 2.3991574 ********************************************************************** 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 -- -11.23201 -11.23200 -11.23192 -11.23190 -11.21385 Alpha occ. eigenvalues -- -11.21383 -1.09599 -1.03547 -0.95140 -0.87639 Alpha occ. eigenvalues -- -0.76485 -0.74803 -0.65070 -0.63148 -0.60473 Alpha occ. eigenvalues -- -0.57441 -0.52906 -0.50728 -0.50662 -0.49947 Alpha occ. eigenvalues -- -0.47736 -0.32279 -0.28581 Alpha virt. eigenvalues -- 0.14533 0.18158 0.25548 0.25611 0.27491 Alpha virt. eigenvalues -- 0.29534 0.30623 0.31352 0.33961 0.34146 Alpha virt. eigenvalues -- 0.35316 0.35601 0.37981 0.47552 0.48757 Alpha virt. eigenvalues -- 0.53549 0.53747 0.72339 0.72975 0.73936 Alpha virt. eigenvalues -- 0.75280 0.80833 0.81650 0.85109 0.89081 Alpha virt. eigenvalues -- 0.90372 0.93326 0.93498 0.98452 1.05172 Alpha virt. eigenvalues -- 1.06325 1.10649 1.11223 1.16023 1.16211 Alpha virt. eigenvalues -- 1.17579 1.20330 1.23725 1.25357 1.26978 Alpha virt. eigenvalues -- 1.28267 1.28292 1.32689 1.40983 1.45886 Alpha virt. eigenvalues -- 1.50485 1.50904 1.54540 1.66357 1.77066 Alpha virt. eigenvalues -- 2.10990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.168141 0.402165 0.388719 0.494255 -0.042402 -0.072260 2 H 0.402165 0.523434 -0.029967 -0.044971 0.003165 -0.001097 3 H 0.388719 -0.029967 0.523016 -0.038048 -0.003536 0.003932 4 C 0.494255 -0.044971 -0.038048 5.052539 0.404158 0.494256 5 H -0.042402 0.003165 -0.003536 0.404158 0.524105 -0.042402 6 C -0.072260 -0.001097 0.003932 0.494256 -0.042402 5.168141 7 H 0.003932 -0.000044 -0.000135 -0.038048 -0.003536 0.388719 8 H -0.001097 0.001977 -0.000044 -0.044971 0.003165 0.402165 9 C 0.129547 -0.022144 -0.011176 -0.048393 -0.000334 -0.027681 10 H -0.022144 0.001380 -0.001095 -0.007384 0.000623 0.000478 11 H -0.011176 -0.001095 -0.000453 0.001594 -0.000028 0.000373 12 C -0.048393 -0.007384 0.001594 -0.057234 -0.000168 -0.048393 13 H -0.000334 0.000623 -0.000028 -0.000168 0.000015 -0.000334 14 C -0.027681 0.000478 0.000373 -0.048393 -0.000334 0.129546 15 H 0.000373 -0.000022 -0.000001 0.001594 -0.000028 -0.011176 16 H 0.000478 0.000001 -0.000022 -0.007384 0.000623 -0.022144 7 8 9 10 11 12 1 C 0.003932 -0.001097 0.129547 -0.022144 -0.011176 -0.048393 2 H -0.000044 0.001977 -0.022144 0.001380 -0.001095 -0.007384 3 H -0.000135 -0.000044 -0.011176 -0.001095 -0.000453 0.001594 4 C -0.038048 -0.044971 -0.048393 -0.007384 0.001594 -0.057234 5 H -0.003536 0.003165 -0.000334 0.000623 -0.000028 -0.000168 6 C 0.388719 0.402165 -0.027681 0.000478 0.000373 -0.048393 7 H 0.523016 -0.029967 0.000373 -0.000022 -0.000001 0.001594 8 H -0.029967 0.523434 0.000478 0.000001 -0.000022 -0.007384 9 C 0.000373 0.000478 5.168141 0.402165 0.388719 0.494256 10 H -0.000022 0.000001 0.402165 0.523434 -0.029967 -0.044971 11 H -0.000001 -0.000022 0.388719 -0.029967 0.523016 -0.038048 12 C 0.001594 -0.007384 0.494256 -0.044971 -0.038048 5.052539 13 H -0.000028 0.000623 -0.042402 0.003165 -0.003536 0.404158 14 C -0.011176 -0.022144 -0.072260 -0.001097 0.003932 0.494256 15 H -0.000453 -0.001095 0.003932 -0.000044 -0.000135 -0.038048 16 H -0.001095 0.001380 -0.001097 0.001977 -0.000044 -0.044971 13 14 15 16 1 C -0.000334 -0.027681 0.000373 0.000478 2 H 0.000623 0.000478 -0.000022 0.000001 3 H -0.000028 0.000373 -0.000001 -0.000022 4 C -0.000168 -0.048393 0.001594 -0.007384 5 H 0.000015 -0.000334 -0.000028 0.000623 6 C -0.000334 0.129546 -0.011176 -0.022144 7 H -0.000028 -0.011176 -0.000453 -0.001095 8 H 0.000623 -0.022144 -0.001095 0.001380 9 C -0.042402 -0.072260 0.003932 -0.001097 10 H 0.003165 -0.001097 -0.000044 0.001977 11 H -0.003536 0.003932 -0.000135 -0.000044 12 C 0.404158 0.494256 -0.038048 -0.044971 13 H 0.524105 -0.042402 -0.003536 0.003165 14 C -0.042402 5.168141 0.388719 0.402166 15 H -0.003536 0.388719 0.523016 -0.029967 16 H 0.003165 0.402166 -0.029967 0.523434 Mulliken atomic charges: 1 1 C -0.362124 2 H 0.173501 3 H 0.166870 4 C -0.113406 5 H 0.156913 6 C -0.362124 7 H 0.166870 8 H 0.173501 9 C -0.362124 10 H 0.173501 11 H 0.166870 12 C -0.113406 13 H 0.156913 14 C -0.362124 15 H 0.166870 16 H 0.173501 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021754 2 H 0.000000 3 H 0.000000 4 C 0.043507 5 H 0.000000 6 C -0.021753 7 H 0.000000 8 H 0.000000 9 C -0.021754 10 H 0.000000 11 H 0.000000 12 C 0.043507 13 H 0.000000 14 C -0.021753 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 582.0420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0094 YY= -35.7112 ZZ= -36.8136 XY= 0.0000 XZ= -1.9269 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1647 YY= 3.1335 ZZ= 2.0311 XY= 0.0000 XZ= -1.9269 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -419.1565 YYYY= -316.2664 ZZZZ= -89.9120 XXXY= 0.0000 XXXZ= -12.8561 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3460 ZZZY= 0.0000 XXYY= -115.3274 XXZZ= -76.4422 YYZZ= -70.0163 XXYZ= 0.0000 YYXZ= -3.8246 ZZXY= 0.0000 N-N= 2.296157136546D+02 E-N=-1.001102564623D+03 KE= 2.330831714776D+02 1|1|UNPC-UNK|FTS|RHF|6-31G|C6H10|PCUSER|15-Feb-2011|0||# opt=(calcfc,t s) rhf/6-31g geom=connectivity||Title Card Required||0,1|C,-1.00914052 27,1.2140724308,-0.2591259015|H,-0.8391187066,1.2980988718,-1.31640872 12|H,-1.3301769728,2.1306159657,0.2036010332|C,-1.4311363009,-0.000235 2027,0.2719985942|H,-1.8317410199,-0.0003025481,1.2716225448|C,-1.0087 620196,-1.2144051476,-0.2591376434|H,-1.3295090948,-2.1310538927,0.203 5815011|H,-0.8387126806,-1.2983687682,-1.3164210665|C,1.008726548,1.21 43840799,0.2591386777|H,0.8386766259,1.298349877,1.3164218049|H,1.3294 774794,2.1310309558,-0.2035814872|C,1.431101372,0.0002117027,-0.271993 3086|H,1.8317076704,0.0002754174,-1.2716165905|C,1.0091035249,-1.21409 2655,0.259134654|H,1.3301357451,-2.1306391444,-0.2035892197|H,0.839077 3523,-1.2981149422,1.3164171289||Version=IA32W-G03RevE.01|State=1-A|HF =-232.8113312|RMSD=1.730e-009|RMSF=1.888e-005|Thermal=0.|Dipole=-0.000 001,-0.0000031,0.0000001|PG=C01 [X(C6H10)]||@ IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 15 20:07:49 2011.