Entering Link 1 = C:\G09W\l1.exe PID= 4940. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 04-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\ck1510\3rdyearlab\mod_3\cope rearrangement\gauche_1_ckaye. chk --------------------------------- # opt rhf/3-21g geom=connectivity --------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.57424 1.02205 0.51244 C -0.57424 1.02205 -0.51244 H 1.07613 1.98526 0.45458 H 0.1625 0.95817 1.51589 H -1.07613 1.98526 -0.45458 H -0.1625 0.95817 -1.51589 C -1.63165 -0.04875 -0.3396 C -1.66048 -0.9961 0.57312 H -2.44054 0.01606 -1.04794 H -2.47211 -1.69718 0.62088 H -0.87895 -1.12546 1.29529 C 1.63165 -0.04875 0.3396 C 1.66048 -0.9961 -0.57312 H 2.44054 0.01606 1.04794 H 2.47211 -1.69718 -0.62088 H 0.87895 -1.12546 -1.29529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5393 estimate D2E/DX2 ! ! R2 R(1,3) 1.0877 estimate D2E/DX2 ! ! R3 R(1,4) 1.0865 estimate D2E/DX2 ! ! R4 R(1,12) 1.5148 estimate D2E/DX2 ! ! R5 R(2,5) 1.0877 estimate D2E/DX2 ! ! R6 R(2,6) 1.0865 estimate D2E/DX2 ! ! R7 R(2,7) 1.5148 estimate D2E/DX2 ! ! R8 R(7,8) 1.3158 estimate D2E/DX2 ! ! R9 R(7,9) 1.0771 estimate D2E/DX2 ! ! R10 R(8,10) 1.0736 estimate D2E/DX2 ! ! R11 R(8,11) 1.0719 estimate D2E/DX2 ! ! R12 R(12,13) 1.3158 estimate D2E/DX2 ! ! R13 R(12,14) 1.0771 estimate D2E/DX2 ! ! R14 R(13,15) 1.0736 estimate D2E/DX2 ! ! R15 R(13,16) 1.0719 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.9909 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4003 estimate D2E/DX2 ! ! A3 A(2,1,12) 116.4143 estimate D2E/DX2 ! ! A4 A(3,1,4) 106.0251 estimate D2E/DX2 ! ! A5 A(3,1,12) 107.3275 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.1686 estimate D2E/DX2 ! ! A7 A(1,2,5) 107.9909 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4003 estimate D2E/DX2 ! ! A9 A(1,2,7) 116.4143 estimate D2E/DX2 ! ! A10 A(5,2,6) 106.0251 estimate D2E/DX2 ! ! A11 A(5,2,7) 107.3275 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.1686 estimate D2E/DX2 ! ! A13 A(2,7,8) 127.1132 estimate D2E/DX2 ! ! A14 A(2,7,9) 113.9934 estimate D2E/DX2 ! ! A15 A(8,7,9) 118.8829 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.1716 estimate D2E/DX2 ! ! A17 A(7,8,11) 122.5631 estimate D2E/DX2 ! ! A18 A(10,8,11) 116.2578 estimate D2E/DX2 ! ! A19 A(1,12,13) 127.1132 estimate D2E/DX2 ! ! A20 A(1,12,14) 113.9934 estimate D2E/DX2 ! ! A21 A(13,12,14) 118.8829 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.1716 estimate D2E/DX2 ! ! A23 A(12,13,16) 122.5631 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.2578 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -42.7851 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 72.1811 estimate D2E/DX2 ! ! D3 D(3,1,2,7) -163.5125 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 72.1811 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -172.8526 estimate D2E/DX2 ! ! D6 D(4,1,2,7) -48.5463 estimate D2E/DX2 ! ! D7 D(12,1,2,5) -163.5125 estimate D2E/DX2 ! ! D8 D(12,1,2,6) -48.5463 estimate D2E/DX2 ! ! D9 D(12,1,2,7) 75.7601 estimate D2E/DX2 ! ! D10 D(2,1,12,13) -1.585 estimate D2E/DX2 ! ! D11 D(2,1,12,14) 177.2194 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -122.6652 estimate D2E/DX2 ! ! D13 D(3,1,12,14) 56.1392 estimate D2E/DX2 ! ! D14 D(4,1,12,13) 122.84 estimate D2E/DX2 ! ! D15 D(4,1,12,14) -58.3557 estimate D2E/DX2 ! ! D16 D(1,2,7,8) -1.585 estimate D2E/DX2 ! ! D17 D(1,2,7,9) 177.2194 estimate D2E/DX2 ! ! D18 D(5,2,7,8) -122.6652 estimate D2E/DX2 ! ! D19 D(5,2,7,9) 56.1392 estimate D2E/DX2 ! ! D20 D(6,2,7,8) 122.84 estimate D2E/DX2 ! ! D21 D(6,2,7,9) -58.3557 estimate D2E/DX2 ! ! D22 D(2,7,8,10) 178.6819 estimate D2E/DX2 ! ! D23 D(2,7,8,11) -2.3517 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.0706 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 178.8958 estimate D2E/DX2 ! ! D26 D(1,12,13,15) 178.6819 estimate D2E/DX2 ! ! D27 D(1,12,13,16) -2.3517 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0706 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 178.8958 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.574245 1.022046 0.512440 2 6 0 -0.574245 1.022046 -0.512440 3 1 0 1.076132 1.985255 0.454579 4 1 0 0.162503 0.958166 1.515895 5 1 0 -1.076132 1.985255 -0.454579 6 1 0 -0.162503 0.958166 -1.515895 7 6 0 -1.631650 -0.048753 -0.339598 8 6 0 -1.660485 -0.996101 0.573116 9 1 0 -2.440538 0.016064 -1.047941 10 1 0 -2.472113 -1.697178 0.620881 11 1 0 -0.878955 -1.125462 1.295291 12 6 0 1.631650 -0.048753 0.339598 13 6 0 1.660485 -0.996101 -0.573116 14 1 0 2.440538 0.016064 1.047941 15 1 0 2.472113 -1.697178 -0.620881 16 1 0 0.878955 -1.125462 -1.295291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539288 0.000000 3 H 1.087663 2.141644 0.000000 4 H 1.086524 2.158939 1.736669 0.000000 5 H 2.141644 1.087663 2.336409 2.543992 0.000000 6 H 2.158939 1.086524 2.543992 3.049160 1.736669 7 C 2.595872 1.514791 3.478504 2.770510 2.111637 8 C 3.011746 2.535993 4.048654 2.833950 3.207196 9 H 3.540579 2.186735 4.301423 3.773146 2.468075 10 H 4.084879 3.504354 5.116445 3.846180 4.082364 11 H 2.708586 2.823567 3.769048 2.339830 3.574561 12 C 1.514791 2.595872 2.111637 2.134469 3.478504 13 C 2.535993 3.011746 3.207196 3.229098 4.048654 14 H 2.186735 3.540579 2.468075 2.509179 4.301423 15 H 3.504354 4.084879 4.082364 4.117154 5.116445 16 H 2.823567 2.708586 3.574561 3.571775 3.769048 6 7 8 9 10 6 H 0.000000 7 C 2.134469 0.000000 8 C 3.229098 1.315805 0.000000 9 H 2.509179 1.077149 2.064167 0.000000 10 H 4.117154 2.084754 1.073560 2.391896 0.000000 11 H 3.571775 2.097311 1.071943 3.038480 1.822043 12 C 2.770510 3.333232 3.433679 4.302578 4.431399 13 C 2.833950 3.433679 3.513216 4.250685 4.358383 14 H 3.773146 4.302578 4.250685 5.312026 5.220317 15 H 3.846180 4.431399 4.358383 5.220317 5.097777 16 H 2.339830 2.894096 3.155381 3.518991 3.902336 11 12 13 14 15 11 H 0.000000 12 C 2.894096 0.000000 13 C 3.155381 1.315805 0.000000 14 H 3.518991 1.077149 2.064167 0.000000 15 H 3.902336 2.084754 1.073560 2.391896 0.000000 16 H 3.130713 2.097311 1.071943 3.038480 1.822043 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271113 -0.720312 1.022046 2 6 0 0.271113 0.720312 1.022046 3 1 0 -0.036305 -1.167640 1.985255 4 1 0 -1.355524 -0.697781 0.958166 5 1 0 0.036305 1.167640 1.985255 6 1 0 1.355524 0.697781 0.958166 7 6 0 -0.271113 1.644417 -0.048753 8 6 0 -1.132911 1.342454 -0.996101 9 1 0 0.098202 2.654197 0.016064 10 1 0 -1.469906 2.082357 -1.697178 11 1 0 -1.524986 0.353210 -1.125462 12 6 0 0.271113 -1.644417 -0.048753 13 6 0 1.132911 -1.342454 -0.996101 14 1 0 -0.098202 -2.654197 0.016064 15 1 0 1.469906 -2.082357 -1.697178 16 1 0 1.524986 -0.353210 -1.125462 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2943422 2.5966863 2.1657077 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 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 223.7691452819 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.687716154 A.U. after 11 cycles Convg = 0.4971D-08 -V/T = 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17059 -11.17047 -11.16870 -11.16845 -11.15249 Alpha occ. eigenvalues -- -11.15247 -1.09940 -1.04289 -0.97395 -0.88533 Alpha occ. eigenvalues -- -0.76331 -0.71999 -0.65809 -0.64874 -0.59782 Alpha occ. eigenvalues -- -0.58973 -0.54560 -0.53764 -0.49747 -0.47443 Alpha occ. eigenvalues -- -0.45867 -0.36994 -0.34767 Alpha virt. eigenvalues -- 0.19445 0.19972 0.26774 0.29717 0.31370 Alpha virt. eigenvalues -- 0.32282 0.34370 0.36162 0.36917 0.38836 Alpha virt. eigenvalues -- 0.39064 0.39234 0.40769 0.51505 0.52364 Alpha virt. eigenvalues -- 0.58872 0.64708 0.85310 0.90946 0.91949 Alpha virt. eigenvalues -- 0.94941 0.99229 1.03980 1.05955 1.07819 Alpha virt. eigenvalues -- 1.09173 1.09405 1.11297 1.11754 1.15049 Alpha virt. eigenvalues -- 1.19444 1.21595 1.33702 1.33741 1.36437 Alpha virt. eigenvalues -- 1.37468 1.38142 1.40893 1.42917 1.43968 Alpha virt. eigenvalues -- 1.44886 1.48462 1.51476 1.63183 1.65938 Alpha virt. eigenvalues -- 1.70903 1.78143 1.99486 2.04430 2.26751 Alpha virt. eigenvalues -- 2.65528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.429636 0.257383 0.390271 0.382906 -0.041961 -0.042178 2 C 0.257383 5.429636 -0.041961 -0.042178 0.390271 0.382906 3 H 0.390271 -0.041961 0.506696 -0.028474 -0.003293 -0.001063 4 H 0.382906 -0.042178 -0.028474 0.509675 -0.001063 0.003379 5 H -0.041961 0.390271 -0.003293 -0.001063 0.506696 -0.028474 6 H -0.042178 0.382906 -0.001063 0.003379 -0.028474 0.509675 7 C -0.072130 0.268257 0.003273 -0.002278 -0.050671 -0.048618 8 C -0.003159 -0.069819 -0.000034 0.002153 0.001056 0.000875 9 H 0.002273 -0.042427 -0.000028 0.000023 -0.000823 -0.000361 10 H 0.000014 0.002538 0.000000 -0.000044 -0.000058 -0.000053 11 H -0.001318 -0.002900 0.000093 0.000035 0.000025 0.000042 12 C 0.268257 -0.072130 -0.050671 -0.048618 0.003273 -0.002278 13 C -0.069819 -0.003159 0.001056 0.000875 -0.000034 0.002153 14 H -0.042427 0.002273 -0.000823 -0.000361 -0.000028 0.000023 15 H 0.002538 0.000014 -0.000058 -0.000053 0.000000 -0.000044 16 H -0.002900 -0.001318 0.000025 0.000042 0.000093 0.000035 7 8 9 10 11 12 1 C -0.072130 -0.003159 0.002273 0.000014 -0.001318 0.268257 2 C 0.268257 -0.069819 -0.042427 0.002538 -0.002900 -0.072130 3 H 0.003273 -0.000034 -0.000028 0.000000 0.000093 -0.050671 4 H -0.002278 0.002153 0.000023 -0.000044 0.000035 -0.048618 5 H -0.050671 0.001056 -0.000823 -0.000058 0.000025 0.003273 6 H -0.048618 0.000875 -0.000361 -0.000053 0.000042 -0.002278 7 C 5.255908 0.548269 0.403815 -0.052365 -0.049628 0.003951 8 C 0.548269 5.202885 -0.044975 0.397008 0.396639 -0.001534 9 H 0.403815 -0.044975 0.465894 -0.002728 0.002265 -0.000068 10 H -0.052365 0.397008 -0.002728 0.468720 -0.021464 0.000007 11 H -0.049628 0.396639 0.002265 -0.021464 0.455039 0.001308 12 C 0.003951 -0.001534 -0.000068 0.000007 0.001308 5.255908 13 C -0.001534 -0.002604 0.000024 0.000034 0.001272 0.548269 14 H -0.000068 0.000024 0.000000 0.000000 0.000027 0.403815 15 H 0.000007 0.000034 0.000000 0.000000 0.000010 -0.052365 16 H 0.001308 0.001272 0.000027 0.000010 0.000022 -0.049628 13 14 15 16 1 C -0.069819 -0.042427 0.002538 -0.002900 2 C -0.003159 0.002273 0.000014 -0.001318 3 H 0.001056 -0.000823 -0.000058 0.000025 4 H 0.000875 -0.000361 -0.000053 0.000042 5 H -0.000034 -0.000028 0.000000 0.000093 6 H 0.002153 0.000023 -0.000044 0.000035 7 C -0.001534 -0.000068 0.000007 0.001308 8 C -0.002604 0.000024 0.000034 0.001272 9 H 0.000024 0.000000 0.000000 0.000027 10 H 0.000034 0.000000 0.000000 0.000010 11 H 0.001272 0.000027 0.000010 0.000022 12 C 0.548269 0.403815 -0.052365 -0.049628 13 C 5.202885 -0.044975 0.397008 0.396639 14 H -0.044975 0.465894 -0.002728 0.002265 15 H 0.397008 -0.002728 0.468720 -0.021464 16 H 0.396639 0.002265 -0.021464 0.455039 Mulliken atomic charges: 1 1 C -0.457387 2 C -0.457387 3 H 0.224990 4 H 0.223981 5 H 0.224990 6 H 0.223981 7 C -0.207496 8 C -0.428089 9 H 0.217088 10 H 0.208380 11 H 0.218533 12 C -0.207496 13 C -0.428089 14 H 0.217088 15 H 0.208380 16 H 0.218533 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008416 2 C -0.008416 7 C 0.009593 8 C -0.001176 12 C 0.009593 13 C -0.001176 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 654.9634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4557 Tot= 0.4557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9748 YY= -37.2191 ZZ= -38.4491 XY= 1.6612 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4272 YY= 1.3286 ZZ= 0.0986 XY= 1.6612 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.3597 XYY= 0.0000 XXY= 0.0000 XXZ= -3.3521 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1921 XYZ= 3.9469 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -192.1591 YYYY= -444.0146 ZZZZ= -243.2383 XXXY= 75.6667 XXXZ= 0.0000 YYYX= 72.0785 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.0537 XXZZ= -67.5309 YYZZ= -113.3460 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.9585 N-N= 2.237691452819D+02 E-N=-9.857962653648D+02 KE= 2.312702654539D+02 Symmetry A KE= 1.167388255640D+02 Symmetry B KE= 1.145314398899D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001091 -0.000002296 0.000026271 2 6 0.000001091 -0.000002296 -0.000026271 3 1 -0.000005415 -0.000005275 0.000000078 4 1 -0.000000883 0.000005918 -0.000001563 5 1 0.000005415 -0.000005275 -0.000000078 6 1 0.000000883 0.000005918 0.000001563 7 6 -0.000023289 0.000036733 0.000016288 8 6 0.000011384 -0.000026088 -0.000011463 9 1 0.000007100 -0.000010450 -0.000006873 10 1 -0.000002584 0.000001002 0.000008613 11 1 -0.000003053 0.000000456 0.000006574 12 6 0.000023289 0.000036733 -0.000016288 13 6 -0.000011384 -0.000026088 0.000011463 14 1 -0.000007100 -0.000010450 0.000006873 15 1 0.000002584 0.000001002 -0.000008613 16 1 0.000003053 0.000000456 -0.000006574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036733 RMS 0.000013279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020191 RMS 0.000005890 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00246 0.00570 0.00570 0.01678 0.01678 Eigenvalues --- 0.03202 0.03202 0.03203 0.03203 0.03622 Eigenvalues --- 0.03622 0.05281 0.05281 0.09945 0.09945 Eigenvalues --- 0.13230 0.13230 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22001 0.28582 0.30874 0.30874 Eigenvalues --- 0.35084 0.35084 0.35217 0.35217 0.36341 Eigenvalues --- 0.36341 0.36784 0.36784 0.36986 0.36986 Eigenvalues --- 0.62988 0.62988 RFO step: Lambda=-4.26589878D-08 EMin= 2.46248709D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032443 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.77D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90883 0.00001 0.00000 0.00004 0.00004 2.90887 R2 2.05538 -0.00001 0.00000 -0.00002 -0.00002 2.05536 R3 2.05323 0.00000 0.00000 0.00000 0.00000 2.05323 R4 2.86254 0.00001 0.00000 0.00002 0.00002 2.86256 R5 2.05538 -0.00001 0.00000 -0.00002 -0.00002 2.05536 R6 2.05323 0.00000 0.00000 0.00000 0.00000 2.05323 R7 2.86254 0.00001 0.00000 0.00002 0.00002 2.86256 R8 2.48651 0.00002 0.00000 0.00003 0.00003 2.48654 R9 2.03552 0.00000 0.00000 0.00000 0.00000 2.03551 R10 2.02873 0.00000 0.00000 0.00000 0.00000 2.02874 R11 2.02568 0.00000 0.00000 0.00001 0.00001 2.02568 R12 2.48651 0.00002 0.00000 0.00003 0.00003 2.48654 R13 2.03552 0.00000 0.00000 0.00000 0.00000 2.03551 R14 2.02873 0.00000 0.00000 0.00000 0.00000 2.02874 R15 2.02568 0.00000 0.00000 0.00001 0.00001 2.02568 A1 1.88480 0.00000 0.00000 -0.00003 -0.00003 1.88477 A2 1.90940 0.00000 0.00000 0.00002 0.00002 1.90941 A3 2.03181 -0.00001 0.00000 -0.00004 -0.00004 2.03177 A4 1.85049 0.00000 0.00000 -0.00002 -0.00002 1.85047 A5 1.87322 0.00000 0.00000 -0.00001 -0.00001 1.87321 A6 1.90535 0.00001 0.00000 0.00008 0.00008 1.90543 A7 1.88480 0.00000 0.00000 -0.00003 -0.00003 1.88477 A8 1.90940 0.00000 0.00000 0.00002 0.00002 1.90941 A9 2.03181 -0.00001 0.00000 -0.00004 -0.00004 2.03177 A10 1.85049 0.00000 0.00000 -0.00002 -0.00002 1.85047 A11 1.87322 0.00000 0.00000 -0.00001 -0.00001 1.87321 A12 1.90535 0.00001 0.00000 0.00008 0.00008 1.90543 A13 2.21854 0.00000 0.00000 0.00000 0.00000 2.21854 A14 1.98956 0.00000 0.00000 0.00002 0.00002 1.98958 A15 2.07490 0.00000 0.00000 -0.00001 -0.00001 2.07489 A16 2.11484 0.00000 0.00000 0.00003 0.00003 2.11487 A17 2.13913 0.00000 0.00000 0.00001 0.00001 2.13914 A18 2.02908 -0.00001 0.00000 -0.00004 -0.00004 2.02905 A19 2.21854 0.00000 0.00000 0.00000 0.00000 2.21854 A20 1.98956 0.00000 0.00000 0.00002 0.00002 1.98958 A21 2.07490 0.00000 0.00000 -0.00001 -0.00001 2.07489 A22 2.11484 0.00000 0.00000 0.00003 0.00003 2.11487 A23 2.13913 0.00000 0.00000 0.00001 0.00001 2.13914 A24 2.02908 -0.00001 0.00000 -0.00004 -0.00004 2.02905 D1 -0.74674 0.00000 0.00000 0.00035 0.00035 -0.74639 D2 1.25980 0.00000 0.00000 0.00032 0.00032 1.26011 D3 -2.85383 0.00000 0.00000 0.00041 0.00041 -2.85342 D4 1.25980 0.00000 0.00000 0.00032 0.00032 1.26011 D5 -3.01685 0.00000 0.00000 0.00028 0.00028 -3.01656 D6 -0.84729 0.00000 0.00000 0.00038 0.00038 -0.84691 D7 -2.85383 0.00000 0.00000 0.00041 0.00041 -2.85342 D8 -0.84729 0.00000 0.00000 0.00038 0.00038 -0.84691 D9 1.32226 0.00001 0.00000 0.00048 0.00048 1.32274 D10 -0.02766 0.00000 0.00000 -0.00016 -0.00016 -0.02782 D11 3.09306 0.00000 0.00000 0.00036 0.00036 3.09342 D12 -2.14091 0.00000 0.00000 -0.00008 -0.00008 -2.14099 D13 0.97981 0.00001 0.00000 0.00043 0.00043 0.98025 D14 2.14396 0.00000 0.00000 -0.00009 -0.00009 2.14387 D15 -1.01850 0.00000 0.00000 0.00042 0.00042 -1.01808 D16 -0.02766 0.00000 0.00000 -0.00016 -0.00016 -0.02782 D17 3.09306 0.00000 0.00000 0.00036 0.00036 3.09342 D18 -2.14091 0.00000 0.00000 -0.00008 -0.00008 -2.14099 D19 0.97981 0.00001 0.00000 0.00043 0.00043 0.98025 D20 2.14396 0.00000 0.00000 -0.00009 -0.00009 2.14387 D21 -1.01850 0.00000 0.00000 0.00042 0.00042 -1.01808 D22 3.11859 0.00000 0.00000 0.00007 0.00007 3.11866 D23 -0.04104 0.00001 0.00000 0.00043 0.00043 -0.04062 D24 -0.00123 -0.00001 0.00000 -0.00047 -0.00047 -0.00170 D25 3.12232 0.00000 0.00000 -0.00011 -0.00011 3.12221 D26 3.11859 0.00000 0.00000 0.00007 0.00007 3.11866 D27 -0.04104 0.00001 0.00000 0.00043 0.00043 -0.04062 D28 -0.00123 -0.00001 0.00000 -0.00047 -0.00047 -0.00170 D29 3.12232 0.00000 0.00000 -0.00011 -0.00011 3.12221 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000800 0.001800 YES RMS Displacement 0.000324 0.001200 YES Predicted change in Energy=-2.132969D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5393 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0865 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5148 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0877 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0865 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5148 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3158 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0771 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0736 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0719 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3158 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0771 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0736 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0719 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.9909 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4003 -DE/DX = 0.0 ! ! A3 A(2,1,12) 116.4143 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.0251 -DE/DX = 0.0 ! ! A5 A(3,1,12) 107.3275 -DE/DX = 0.0 ! ! A6 A(4,1,12) 109.1686 -DE/DX = 0.0 ! ! A7 A(1,2,5) 107.9909 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.4003 -DE/DX = 0.0 ! ! A9 A(1,2,7) 116.4143 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.0251 -DE/DX = 0.0 ! ! A11 A(5,2,7) 107.3275 -DE/DX = 0.0 ! ! A12 A(6,2,7) 109.1686 -DE/DX = 0.0 ! ! A13 A(2,7,8) 127.1132 -DE/DX = 0.0 ! ! A14 A(2,7,9) 113.9934 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.8829 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.1716 -DE/DX = 0.0 ! ! A17 A(7,8,11) 122.5631 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.2578 -DE/DX = 0.0 ! ! A19 A(1,12,13) 127.1132 -DE/DX = 0.0 ! ! A20 A(1,12,14) 113.9934 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8829 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.1716 -DE/DX = 0.0 ! ! A23 A(12,13,16) 122.5631 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2578 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -42.7851 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 72.1811 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) -163.5125 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 72.1811 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -172.8526 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) -48.5463 -DE/DX = 0.0 ! ! D7 D(12,1,2,5) -163.5125 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) -48.5463 -DE/DX = 0.0 ! ! D9 D(12,1,2,7) 75.7601 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -1.585 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) 177.2194 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -122.6652 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) 56.1392 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) 122.84 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) -58.3557 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) -1.585 -DE/DX = 0.0 ! ! D17 D(1,2,7,9) 177.2194 -DE/DX = 0.0 ! ! D18 D(5,2,7,8) -122.6652 -DE/DX = 0.0 ! ! D19 D(5,2,7,9) 56.1392 -DE/DX = 0.0 ! ! D20 D(6,2,7,8) 122.84 -DE/DX = 0.0 ! ! D21 D(6,2,7,9) -58.3557 -DE/DX = 0.0 ! ! D22 D(2,7,8,10) 178.6819 -DE/DX = 0.0 ! ! D23 D(2,7,8,11) -2.3517 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.0706 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 178.8958 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) 178.6819 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) -2.3517 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.0706 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 178.8958 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.574245 1.022046 0.512440 2 6 0 -0.574245 1.022046 -0.512440 3 1 0 1.076132 1.985255 0.454579 4 1 0 0.162503 0.958166 1.515895 5 1 0 -1.076132 1.985255 -0.454579 6 1 0 -0.162503 0.958166 -1.515895 7 6 0 -1.631650 -0.048753 -0.339598 8 6 0 -1.660485 -0.996101 0.573116 9 1 0 -2.440538 0.016064 -1.047941 10 1 0 -2.472113 -1.697178 0.620881 11 1 0 -0.878955 -1.125462 1.295291 12 6 0 1.631650 -0.048753 0.339598 13 6 0 1.660485 -0.996101 -0.573116 14 1 0 2.440538 0.016064 1.047941 15 1 0 2.472113 -1.697178 -0.620881 16 1 0 0.878955 -1.125462 -1.295291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539288 0.000000 3 H 1.087663 2.141644 0.000000 4 H 1.086524 2.158939 1.736669 0.000000 5 H 2.141644 1.087663 2.336409 2.543992 0.000000 6 H 2.158939 1.086524 2.543992 3.049160 1.736669 7 C 2.595872 1.514791 3.478504 2.770510 2.111637 8 C 3.011746 2.535993 4.048654 2.833950 3.207196 9 H 3.540579 2.186735 4.301423 3.773146 2.468075 10 H 4.084879 3.504354 5.116445 3.846180 4.082364 11 H 2.708586 2.823567 3.769048 2.339830 3.574561 12 C 1.514791 2.595872 2.111637 2.134469 3.478504 13 C 2.535993 3.011746 3.207196 3.229098 4.048654 14 H 2.186735 3.540579 2.468075 2.509179 4.301423 15 H 3.504354 4.084879 4.082364 4.117154 5.116445 16 H 2.823567 2.708586 3.574561 3.571775 3.769048 6 7 8 9 10 6 H 0.000000 7 C 2.134469 0.000000 8 C 3.229098 1.315805 0.000000 9 H 2.509179 1.077149 2.064167 0.000000 10 H 4.117154 2.084754 1.073560 2.391896 0.000000 11 H 3.571775 2.097311 1.071943 3.038480 1.822043 12 C 2.770510 3.333232 3.433679 4.302578 4.431399 13 C 2.833950 3.433679 3.513216 4.250685 4.358383 14 H 3.773146 4.302578 4.250685 5.312026 5.220317 15 H 3.846180 4.431399 4.358383 5.220317 5.097777 16 H 2.339830 2.894096 3.155381 3.518991 3.902336 11 12 13 14 15 11 H 0.000000 12 C 2.894096 0.000000 13 C 3.155381 1.315805 0.000000 14 H 3.518991 1.077149 2.064167 0.000000 15 H 3.902336 2.084754 1.073560 2.391896 0.000000 16 H 3.130713 2.097311 1.071943 3.038480 1.822043 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527837 -0.560125 1.022046 2 6 0 0.527837 0.560125 1.022046 3 1 0 -0.483620 -1.063397 1.985255 4 1 0 -1.519747 -0.121299 0.958166 5 1 0 0.483620 1.063397 1.985255 6 1 0 1.519747 0.121299 0.958166 7 6 0 0.383758 1.621832 -0.048753 8 6 0 -0.527837 1.675428 -0.996101 9 1 0 1.113795 2.411196 0.016064 10 1 0 -0.553555 2.488053 -1.697178 11 1 0 -1.270958 0.913787 -1.125462 12 6 0 -0.383758 -1.621832 -0.048753 13 6 0 0.527837 -1.675428 -0.996101 14 1 0 -1.113795 -2.411196 0.016064 15 1 0 0.553555 -2.488053 -1.697178 16 1 0 1.270958 -0.913787 -1.125462 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2943422 2.5966863 2.1657077 1|1|UNPC-CHWS-269|FOpt|RHF|3-21G|C6H10|CK1510|04-Mar-2013|0||# opt rhf /3-21g geom=connectivity||Title Card Required||0,1|C,0.57424497,1.0220 4612,0.5124395|C,-0.5742449679,1.0220461209,-0.5124395017|H,1.07613157 ,1.98525528,0.45457941|H,0.16250261,0.95816626,1.51589463|H,-1.0761315 663,1.9852552817,-0.4545794117|H,-0.162502608,0.9581662603,-1.51589463 17|C,-1.6316504,-0.04875323,-0.33959768|C,-1.66048492,-0.99610053,0.57 311553|H,-2.44053762,0.01606437,-1.04794135|H,-2.47211253,-1.69717828, 0.62088061|H,-0.87895493,-1.12546179,1.29529104|C,1.6316504004,-0.0487 532326,0.3395976783|C,1.6604849188,-0.9961005327,-0.5731155317|H,2.440 5376205,0.016064366,1.0479413483|H,2.4721125277,-1.697178284,-0.620880 6117|H,0.8789549286,-1.1254617914,-1.2952910417||Version=EM64W-G09RevC .01|State=1-A|HF=-231.6877162|RMSD=4.971e-009|RMSF=1.328e-005|Dipole=0 .,0.1792885,0.|Quadrupole=-0.1084578,0.0732978,0.0351599,0.,1.6030051, 0.|PG=C02 [X(C6H10)]||@ ... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 17:45:46 2013.