Entering Link 1 = C:\G03W\l1.exe PID= 3212. 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-Dec-2009 ****************************************** %chk=AntiOpt.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=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; -------- Anti Opt -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 C 6 B8 4 A7 1 D6 0 H 9 B9 6 A8 4 D7 0 H 9 B10 6 A9 4 D8 0 C 9 B11 6 A10 4 D9 0 H 12 B12 9 A11 6 D10 0 C 12 B13 9 A12 6 D11 0 H 14 B14 12 A13 9 D12 0 H 14 B15 12 A14 9 D13 0 Variables: B1 1.07 B2 1.07 B3 1.3552 B4 1.07 B5 1.54 B6 1.07 B7 1.07 B8 1.54 B9 1.07 B10 1.07 B11 1.54 B12 1.07 B13 1.3552 B14 1.07 B15 1.07 A1 119.88653 A2 119.88653 A3 120.22695 A4 119.88653 A5 109.4712 A6 109.47123 A7 109.4712 A8 109.4712 A9 109.4712 A10 109.47123 A11 119.88653 A12 120.22695 A13 120.22695 A14 119.88653 D1 -180. D2 0. D3 -180. D4 179.98891 D5 -60.0111 D6 59.98889 D7 -60.00001 D8 60.00001 D9 -180. D10 144. D11 -36. D12 -22.54989 D13 157.45011 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 179.9889 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -60.0111 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 59.9889 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -0.0111 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 119.9889 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -120.0111 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 144.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -36.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 24.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -156.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -96.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 84.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -22.5499 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 157.4501 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 157.4501 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -22.5499 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 1 0 0.927705 0.000000 -0.533164 4 6 0 -1.170944 0.000000 -0.682243 5 1 0 -1.170944 0.000000 -1.752243 6 6 0 -2.506146 0.000000 0.085114 7 1 0 -3.318053 0.000195 -0.611814 8 1 0 -2.564129 -0.873749 0.700013 9 6 0 -2.589356 1.257264 0.970531 10 1 0 -1.777450 1.257068 1.667458 11 1 0 -2.531373 2.131013 0.355632 12 6 0 -3.924557 1.257264 1.737888 13 1 0 -3.964486 1.634431 2.738413 14 6 0 -5.049138 0.781205 1.150304 15 1 0 -5.124007 0.741142 0.083679 16 1 0 -5.864982 0.444239 1.755078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 3.373987 3.719942 4.246486 2.148263 2.431183 8 H 2.797895 2.734061 3.804874 2.148263 2.952619 9 C 3.037665 2.880169 4.026354 2.514809 3.317545 10 H 2.742255 2.257544 3.706861 2.732978 3.693566 11 H 3.327993 3.385171 4.158893 2.732978 3.291674 12 C 4.472485 4.174798 5.502985 3.875582 4.619969 13 H 5.087968 4.601317 6.108036 4.709154 5.535452 14 C 5.237106 5.109846 6.258354 4.359919 4.906674 15 H 5.178006 5.270443 6.128051 4.094220 4.421155 16 H 6.138051 5.921545 7.181504 5.307719 5.876448 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 3.440657 3.783203 3.522363 2.271265 2.464239 14 C 2.865610 2.590694 3.019421 2.511867 3.346317 15 H 2.720752 2.072241 3.088805 2.734473 3.738179 16 H 3.777289 3.505168 3.707545 3.465004 4.168488 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.824545 1.070000 0.000000 14 C 2.965236 1.355200 2.103938 0.000000 15 H 2.954226 2.107479 3.031512 1.070000 0.000000 16 H 3.989563 2.103938 2.448549 1.070000 1.852234 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 -2.613583 0.409767 -0.214324 2 1 0 -2.216522 1.219723 -0.789835 3 1 0 -3.649056 0.404583 0.055245 4 6 0 -1.809508 -0.609533 0.174337 5 1 0 -2.206569 -1.419489 0.749849 6 6 0 -0.319200 -0.602072 -0.213640 7 1 0 0.155294 -1.478202 0.176427 8 1 0 -0.228227 -0.591848 -1.279717 9 6 0 0.357261 0.651647 0.371330 10 1 0 -0.117232 1.527777 -0.018737 11 1 0 0.266289 0.641423 1.437407 12 6 0 1.847569 0.659108 -0.016647 13 1 0 2.336727 1.585087 -0.236163 14 6 0 2.541627 -0.503092 -0.080996 15 1 0 2.204726 -1.362378 0.460322 16 1 0 3.429570 -0.561624 -0.675160 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8052637 1.7012906 1.5494995 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2265473726 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.664847428 A.U. after 12 cycles Convg = 0.6460D-08 -V/T = 2.0022 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17726 -11.17591 -11.16496 -11.16280 -11.15911 Alpha occ. eigenvalues -- -11.15878 -1.09697 -1.03870 -0.96026 -0.87433 Alpha occ. eigenvalues -- -0.76299 -0.73932 -0.66976 -0.62075 -0.61339 Alpha occ. eigenvalues -- -0.57679 -0.55553 -0.52104 -0.51352 -0.48453 Alpha occ. eigenvalues -- -0.45837 -0.35064 -0.34091 Alpha virt. eigenvalues -- 0.16747 0.17742 0.27192 0.28302 0.31560 Alpha virt. eigenvalues -- 0.32374 0.34399 0.35411 0.37157 0.37815 Alpha virt. eigenvalues -- 0.39801 0.43978 0.45651 0.50543 0.51040 Alpha virt. eigenvalues -- 0.55879 0.57600 0.88254 0.90342 0.93369 Alpha virt. eigenvalues -- 0.95820 0.97839 0.99293 1.02677 1.06178 Alpha virt. eigenvalues -- 1.07631 1.08956 1.09922 1.12086 1.12828 Alpha virt. eigenvalues -- 1.19344 1.21092 1.27214 1.32554 1.33886 Alpha virt. eigenvalues -- 1.35578 1.39098 1.39528 1.40108 1.44814 Alpha virt. eigenvalues -- 1.45984 1.47671 1.58093 1.63254 1.66407 Alpha virt. eigenvalues -- 1.81086 1.82864 2.02532 2.04501 2.23220 Alpha virt. eigenvalues -- 2.53198 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.233828 0.400353 0.394630 0.524465 -0.039589 -0.091384 2 H 0.400353 0.464417 -0.019062 -0.054305 0.001909 -0.001608 3 H 0.394630 -0.019062 0.460958 -0.049135 -0.001436 0.002364 4 C 0.524465 -0.054305 -0.049135 5.314309 0.402332 0.263945 5 H -0.039589 0.001909 -0.001436 0.402332 0.441628 -0.030207 6 C -0.091384 -0.001608 0.002364 0.263945 -0.030207 5.454803 7 H 0.003265 0.000046 -0.000047 -0.042876 -0.001816 0.388633 8 H -0.001348 0.000559 -0.000028 -0.041316 0.001273 0.388491 9 C -0.004333 0.000166 0.000071 -0.086518 0.001810 0.255167 10 H 0.002073 0.001491 -0.000009 -0.003417 0.000023 -0.043813 11 H 0.000963 0.000033 -0.000016 0.001038 0.000054 -0.046151 12 C -0.000009 -0.000020 0.000001 0.006025 -0.000039 -0.079328 13 H -0.000001 0.000001 0.000000 -0.000026 0.000000 0.001863 14 C -0.000011 -0.000001 0.000000 0.000293 -0.000001 -0.014755 15 H -0.000001 0.000000 0.000000 0.000051 -0.000001 -0.001165 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000215 7 8 9 10 11 12 1 C 0.003265 -0.001348 -0.004333 0.002073 0.000963 -0.000009 2 H 0.000046 0.000559 0.000166 0.001491 0.000033 -0.000020 3 H -0.000047 -0.000028 0.000071 -0.000009 -0.000016 0.000001 4 C -0.042876 -0.041316 -0.086518 -0.003417 0.001038 0.006025 5 H -0.001816 0.001273 0.001810 0.000023 0.000054 -0.000039 6 C 0.388633 0.388491 0.255167 -0.043813 -0.046151 -0.079328 7 H 0.495840 -0.021838 -0.042380 0.002912 -0.001231 -0.003014 8 H -0.021838 0.474112 -0.046734 -0.001290 0.003103 0.001211 9 C -0.042380 -0.046734 5.467390 0.390177 0.379958 0.250764 10 H 0.002912 -0.001290 0.390177 0.491487 -0.021315 -0.043507 11 H -0.001231 0.003103 0.379958 -0.021315 0.488798 -0.044071 12 C -0.003014 0.001211 0.250764 -0.043507 -0.044071 5.317850 13 H 0.000011 0.000060 -0.033215 -0.002097 0.001388 0.401313 14 C -0.000006 0.002671 -0.088876 0.002772 0.001094 0.531298 15 H 0.001643 0.000148 -0.002055 0.000013 0.000572 -0.055560 16 H -0.000002 -0.000091 0.002870 -0.000046 -0.000072 -0.051128 13 14 15 16 1 C -0.000001 -0.000011 -0.000001 0.000000 2 H 0.000001 -0.000001 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000026 0.000293 0.000051 -0.000001 5 H 0.000000 -0.000001 -0.000001 0.000000 6 C 0.001863 -0.014755 -0.001165 0.000215 7 H 0.000011 -0.000006 0.001643 -0.000002 8 H 0.000060 0.002671 0.000148 -0.000091 9 C -0.033215 -0.088876 -0.002055 0.002870 10 H -0.002097 0.002772 0.000013 -0.000046 11 H 0.001388 0.001094 0.000572 -0.000072 12 C 0.401313 0.531298 -0.055560 -0.051128 13 H 0.446527 -0.041660 0.002133 -0.001957 14 C -0.041660 5.249539 0.397643 0.391744 15 H 0.002133 0.397643 0.466877 -0.020088 16 H -0.001957 0.391744 -0.020088 0.465449 Mulliken atomic charges: 1 1 C -0.422901 2 H 0.206022 3 H 0.211708 4 C -0.234864 5 H 0.224059 6 C -0.447071 7 H 0.220859 8 H 0.241017 9 C -0.444262 10 H 0.224545 11 H 0.235857 12 C -0.231783 13 H 0.225659 14 C -0.431745 15 H 0.209791 16 H 0.213108 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.005171 2 H 0.000000 3 H 0.000000 4 C -0.010805 5 H 0.000000 6 C 0.014806 7 H 0.000000 8 H 0.000000 9 C 0.016140 10 H 0.000000 11 H 0.000000 12 C -0.006124 13 H 0.000000 14 C -0.008847 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 799.6556 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0230 Y= 0.0342 Z= 0.0693 Tot= 0.0806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4365 YY= -36.9510 ZZ= -40.6798 XY= -0.1051 XZ= -1.6403 YZ= -2.0591 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4141 YY= 2.0714 ZZ= -1.6573 XY= -0.1051 XZ= -1.6403 YZ= -2.0591 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.2303 YYY= 0.6216 ZZZ= 0.4082 XYY= 1.9279 XXY= 0.5446 XXZ= -2.3354 XZZ= 0.3309 YZZ= -0.5052 YYZ= 0.7639 XYZ= 2.2793 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -848.7184 YYYY= -153.1596 ZZZZ= -72.1057 XXXY= -5.9652 XXXZ= -34.7329 YYYX= 3.5905 YYYZ= -7.1717 ZZZX= -1.5432 ZZZY= -1.1787 XXYY= -165.1876 XXZZ= -170.2991 YYZZ= -38.6830 XXYZ= -9.1417 YYXZ= -0.4321 ZZXY= -0.9095 N-N= 2.172265473726D+02 E-N=-9.725870696107D+02 KE= 2.311575170346D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.041568867 -0.000860562 -0.035132157 2 1 0.005214903 -0.001067592 0.001704619 3 1 0.004474746 0.000280060 0.003762651 4 6 0.033192329 -0.002964144 0.039735787 5 1 -0.001727976 0.000232570 -0.002483147 6 6 0.024266693 0.010674995 -0.015535014 7 1 -0.004308287 -0.002922429 -0.003809565 8 1 -0.003266989 -0.007610264 0.004256389 9 6 -0.027620506 0.003104587 0.006954302 10 1 0.005555362 0.002898587 0.004926715 11 1 0.006257274 0.009357012 -0.005942332 12 6 -0.028591839 -0.016572812 -0.032462993 13 1 0.005766053 -0.012327852 0.008298754 14 6 0.034309344 0.020503569 0.029076604 15 1 -0.000518593 -0.016401654 -0.000026999 16 1 -0.011433647 0.013675929 -0.003323612 ------------------------------------------------------------------- Cartesian Forces: Max 0.041568867 RMS 0.016637824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042478946 RMS 0.010056447 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01219 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.19353570D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.535 Iteration 1 RMS(Cart)= 0.07521181 RMS(Int)= 0.00300370 Iteration 2 RMS(Cart)= 0.00342001 RMS(Int)= 0.00013487 Iteration 3 RMS(Cart)= 0.00001096 RMS(Int)= 0.00013462 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00170 0.00000 0.00226 0.00226 2.02426 R2 2.02201 0.00200 0.00000 0.00265 0.00265 2.02466 R3 2.56096 -0.04248 0.00000 -0.03978 -0.03978 2.52118 R4 2.02201 0.00248 0.00000 0.00329 0.00329 2.02529 R5 2.91018 -0.00414 0.00000 -0.00698 -0.00698 2.90319 R6 2.02201 0.00575 0.00000 0.00761 0.00761 2.02962 R7 2.02201 0.00884 0.00000 0.01170 0.01170 2.03370 R8 2.91018 0.00865 0.00000 0.01459 0.01459 2.92477 R9 2.02201 0.00742 0.00000 0.00982 0.00982 2.03183 R10 2.02201 0.01139 0.00000 0.01508 0.01508 2.03709 R11 2.91018 0.00118 0.00000 0.00200 0.00200 2.91218 R12 2.02201 0.00320 0.00000 0.00423 0.00423 2.02624 R13 2.56096 -0.03595 0.00000 -0.03367 -0.03367 2.52729 R14 2.02201 0.00068 0.00000 0.00090 0.00090 2.02290 R15 2.02201 0.00253 0.00000 0.00335 0.00335 2.02536 A1 2.09241 -0.00722 0.00000 -0.02011 -0.02012 2.07230 A2 2.09836 0.00333 0.00000 0.00928 0.00927 2.10763 A3 2.09241 0.00389 0.00000 0.01084 0.01083 2.10325 A4 2.09836 -0.00683 0.00000 -0.01334 -0.01335 2.08501 A5 2.09241 0.01715 0.00000 0.03642 0.03641 2.12883 A6 2.09241 -0.01032 0.00000 -0.02308 -0.02309 2.06933 A7 1.91063 -0.00351 0.00000 -0.00779 -0.00783 1.90280 A8 1.91063 -0.00244 0.00000 -0.00192 -0.00203 1.90860 A9 1.91063 0.01027 0.00000 0.02502 0.02496 1.93560 A10 1.91063 -0.00029 0.00000 -0.01118 -0.01123 1.89940 A11 1.91063 -0.00200 0.00000 -0.00295 -0.00295 1.90769 A12 1.91063 -0.00203 0.00000 -0.00118 -0.00126 1.90938 A13 1.91063 -0.00496 0.00000 -0.01305 -0.01285 1.89778 A14 1.91063 -0.00552 0.00000 -0.00540 -0.00610 1.90453 A15 1.91063 0.02080 0.00000 0.04960 0.04937 1.96001 A16 1.91063 0.00056 0.00000 -0.01656 -0.01672 1.89391 A17 1.91063 -0.00834 0.00000 -0.02282 -0.02264 1.88799 A18 1.91063 -0.00254 0.00000 0.00823 0.00776 1.91839 A19 2.09241 -0.01620 0.00000 -0.03631 -0.03636 2.05606 A20 2.09836 0.02668 0.00000 0.05664 0.05660 2.15495 A21 2.09241 -0.01047 0.00000 -0.02033 -0.02038 2.07204 A22 2.09836 0.00537 0.00000 0.01496 0.01491 2.11327 A23 2.09241 0.00299 0.00000 0.00833 0.00828 2.10070 A24 2.09241 -0.00835 0.00000 -0.02328 -0.02333 2.06909 D1 3.14159 0.00121 0.00000 0.01184 0.01185 -3.12974 D2 0.00000 0.00066 0.00000 0.00514 0.00513 0.00513 D3 0.00000 0.00052 0.00000 0.00558 0.00559 0.00559 D4 3.14159 -0.00003 0.00000 -0.00111 -0.00112 3.14047 D5 3.14140 0.00316 0.00000 0.02763 0.02759 -3.11419 D6 -1.04739 -0.00084 0.00000 0.00799 0.00798 -1.03941 D7 1.04700 0.00147 0.00000 0.02070 0.02072 1.06772 D8 -0.00019 0.00261 0.00000 0.02096 0.02093 0.02074 D9 2.09420 -0.00139 0.00000 0.00132 0.00133 2.09553 D10 -2.09459 0.00092 0.00000 0.01402 0.01406 -2.08053 D11 -1.04720 0.00171 0.00000 0.01215 0.01208 -1.03512 D12 1.04720 -0.00402 0.00000 -0.01944 -0.01945 1.02775 D13 3.14159 0.00222 0.00000 0.01771 0.01776 -3.12383 D14 3.14159 0.00094 0.00000 0.00817 0.00811 -3.13349 D15 -1.04720 -0.00479 0.00000 -0.02341 -0.02342 -1.07062 D16 1.04720 0.00145 0.00000 0.01374 0.01379 1.06099 D17 1.04720 0.00377 0.00000 0.02440 0.02436 1.07155 D18 -3.14159 -0.00197 0.00000 -0.00719 -0.00717 3.13442 D19 -1.04720 0.00428 0.00000 0.02996 0.03004 -1.01716 D20 2.51327 -0.00110 0.00000 -0.01434 -0.01468 2.49860 D21 -0.62832 -0.00261 0.00000 -0.03262 -0.03289 -0.66121 D22 0.41888 -0.00266 0.00000 -0.01476 -0.01469 0.40419 D23 -2.72271 -0.00416 0.00000 -0.03304 -0.03291 -2.75562 D24 -1.67552 0.00332 0.00000 0.01446 0.01464 -1.66088 D25 1.46608 0.00181 0.00000 -0.00382 -0.00358 1.46250 D26 -0.39357 0.01379 0.00000 0.12787 0.12791 -0.26566 D27 2.74802 0.01570 0.00000 0.14528 0.14533 2.89335 D28 2.74802 0.01229 0.00000 0.10959 0.10954 2.85757 D29 -0.39357 0.01420 0.00000 0.12700 0.12696 -0.26661 Item Value Threshold Converged? Maximum Force 0.042479 0.000450 NO RMS Force 0.010056 0.000300 NO Maximum Displacement 0.323466 0.001800 NO RMS Displacement 0.075411 0.001200 NO Predicted change in Energy=-1.395476D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043618 -0.002604 -0.013810 2 1 0 0.063918 -0.030846 1.056819 3 1 0 0.973162 0.010334 -0.546433 4 6 0 -1.115571 0.009122 -0.674185 5 1 0 -1.111619 0.026448 -1.745777 6 6 0 -2.467562 -0.010206 0.055182 7 1 0 -3.257601 -0.023933 -0.672268 8 1 0 -2.534966 -0.899204 0.657944 9 6 0 -2.625496 1.236577 0.958528 10 1 0 -1.826057 1.245641 1.677463 11 1 0 -2.550075 2.124247 0.351573 12 6 0 -3.961966 1.237272 1.725800 13 1 0 -3.963076 1.618347 2.728037 14 6 0 -5.114457 0.808314 1.200108 15 1 0 -5.221024 0.665155 0.144616 16 1 0 -5.959088 0.615410 1.831049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071194 0.000000 3 H 1.071404 1.843593 0.000000 4 C 1.334148 2.095034 2.092637 0.000000 5 H 2.082097 3.039690 2.405203 1.071739 0.000000 6 C 2.512139 2.722516 3.492985 1.536304 2.254634 7 H 3.366314 3.744633 4.232773 2.142286 2.400041 8 H 2.811448 2.768996 3.818998 2.148094 2.942894 9 C 3.099223 2.974722 4.088878 2.540132 3.327086 10 H 2.813220 2.363604 3.782502 2.750276 3.703434 11 H 3.374055 3.460456 4.205740 2.753858 3.296785 12 C 4.539630 4.273570 5.569911 3.920490 4.652141 13 H 5.118478 4.661490 6.137941 4.719429 5.538950 14 C 5.360683 5.247884 6.383282 4.488070 5.031130 15 H 5.309186 5.408063 6.266920 4.237400 4.568231 16 H 6.310144 6.106855 7.353545 5.486660 6.052975 6 7 8 9 10 6 C 0.000000 7 H 1.074027 0.000000 8 H 1.076189 1.748647 0.000000 9 C 1.547723 2.155907 2.158728 0.000000 10 H 2.149530 3.030243 2.478373 1.075199 0.000000 11 H 2.156512 2.482643 3.038971 1.077980 1.747608 12 C 2.565231 2.799553 2.782296 1.541057 2.136472 13 H 3.468848 3.841465 3.558490 2.250785 2.410284 14 C 2.997814 2.765202 3.140595 2.537065 3.351522 15 H 2.836488 2.235435 3.150497 2.779522 3.769932 16 H 3.966844 3.738099 3.923626 3.501425 4.183626 11 12 13 14 15 11 H 0.000000 12 C 2.160708 0.000000 13 H 2.810710 1.072240 0.000000 14 C 3.004621 1.337383 2.077595 0.000000 15 H 3.050532 2.100640 3.027387 1.070474 0.000000 16 H 4.010836 2.094346 2.407184 1.071773 1.841540 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 -2.658836 0.414439 -0.206127 2 1 0 -2.287573 1.226505 -0.797877 3 1 0 -3.693108 0.411616 0.073480 4 6 0 -1.852599 -0.579422 0.170931 5 1 0 -2.248489 -1.387145 0.753580 6 6 0 -0.365142 -0.610146 -0.212160 7 1 0 0.077152 -1.509715 0.173435 8 1 0 -0.272905 -0.609729 -1.284389 9 6 0 0.380001 0.615894 0.368386 10 1 0 -0.074941 1.510725 -0.016787 11 1 0 0.278682 0.615062 1.441594 12 6 0 1.871750 0.630437 -0.018049 13 1 0 2.325244 1.579497 -0.226202 14 6 0 2.626801 -0.471317 -0.086106 15 1 0 2.302193 -1.391766 0.353573 16 1 0 3.581898 -0.444363 -0.571658 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2802696 1.6260722 1.4932650 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.8639998780 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.677879292 A.U. after 11 cycles Convg = 0.6315D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021927396 -0.000567895 -0.018142640 2 1 0.004046651 -0.000367437 0.001668170 3 1 0.002908327 0.000112830 0.002876256 4 6 0.014225158 -0.001246952 0.022001465 5 1 -0.002150469 0.000763658 -0.001904589 6 6 0.013498190 0.007494723 -0.007616245 7 1 -0.004216954 -0.002267358 -0.002594543 8 1 -0.002598541 -0.003991968 0.002494729 9 6 -0.017698575 0.001698326 0.005169123 10 1 0.004163845 0.002401787 0.002361341 11 1 0.003151600 0.004808740 -0.002141432 12 6 -0.014875950 -0.008700022 -0.020862233 13 1 0.005134612 -0.008965107 0.005763066 14 6 0.023194041 0.011791888 0.014303702 15 1 -0.000756710 -0.012384930 0.000110945 16 1 -0.006097829 0.009419716 -0.003487115 ------------------------------------------------------------------- Cartesian Forces: Max 0.023194041 RMS 0.009523076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021207031 RMS 0.005196734 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.34D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00236 0.00237 0.00242 0.01225 0.01233 Eigenvalues --- 0.02549 0.02681 0.02682 0.02832 0.04171 Eigenvalues --- 0.04226 0.05351 0.05491 0.08932 0.09120 Eigenvalues --- 0.12548 0.12719 0.15254 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16035 0.21281 0.21991 Eigenvalues --- 0.22002 0.25257 0.28339 0.28519 0.32624 Eigenvalues --- 0.36628 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37685 Eigenvalues --- 0.50943 0.547241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.10450016D-02. Quartic linear search produced a step of 1.28558. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.901 Iteration 1 RMS(Cart)= 0.08319251 RMS(Int)= 0.03576443 Iteration 2 RMS(Cart)= 0.04245417 RMS(Int)= 0.00282252 Iteration 3 RMS(Cart)= 0.00292291 RMS(Int)= 0.00021395 Iteration 4 RMS(Cart)= 0.00001212 RMS(Int)= 0.00021369 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02426 0.00175 0.00290 0.00477 0.00767 2.03193 R2 2.02466 0.00109 0.00341 0.00069 0.00410 2.02876 R3 2.52118 -0.01973 -0.05114 0.00230 -0.04884 2.47234 R4 2.02529 0.00191 0.00422 0.00366 0.00789 2.03318 R5 2.90319 -0.00565 -0.00898 -0.02418 -0.03316 2.87004 R6 2.02962 0.00489 0.00978 0.01086 0.02064 2.05026 R7 2.03370 0.00486 0.01504 0.00318 0.01822 2.05192 R8 2.92477 0.00115 0.01876 -0.01963 -0.00087 2.92390 R9 2.03183 0.00470 0.01263 0.00580 0.01843 2.05026 R10 2.03709 0.00539 0.01939 -0.00036 0.01903 2.05611 R11 2.91218 -0.00780 0.00257 -0.05510 -0.05253 2.85965 R12 2.02624 0.00220 0.00544 0.00337 0.00882 2.03506 R13 2.52729 -0.02121 -0.04328 -0.01402 -0.05730 2.46999 R14 2.02290 0.00162 0.00115 0.00660 0.00775 2.03066 R15 2.02536 0.00106 0.00431 -0.00079 0.00352 2.02888 A1 2.07230 -0.00537 -0.02586 -0.02206 -0.04793 2.02436 A2 2.10763 0.00276 0.01192 0.01341 0.02532 2.13295 A3 2.10325 0.00261 0.01393 0.00870 0.02262 2.12587 A4 2.08501 -0.00228 -0.01716 0.01227 -0.00489 2.08011 A5 2.12883 0.00892 0.04681 0.00626 0.05306 2.18189 A6 2.06933 -0.00664 -0.02968 -0.01848 -0.04816 2.02117 A7 1.90280 -0.00072 -0.01007 0.01395 0.00383 1.90663 A8 1.90860 -0.00008 -0.00261 0.01565 0.01285 1.92145 A9 1.93560 0.00309 0.03209 -0.01297 0.01891 1.95451 A10 1.89940 -0.00087 -0.01444 -0.01326 -0.02783 1.87157 A11 1.90769 -0.00062 -0.00379 -0.00003 -0.00395 1.90374 A12 1.90938 -0.00087 -0.00162 -0.00338 -0.00537 1.90401 A13 1.89778 -0.00010 -0.01653 0.02911 0.01274 1.91052 A14 1.90453 -0.00093 -0.00784 0.00366 -0.00508 1.89945 A15 1.96001 0.00298 0.06347 -0.05989 0.00322 1.96322 A16 1.89391 -0.00122 -0.02150 -0.00671 -0.02838 1.86554 A17 1.88799 -0.00114 -0.02911 0.03773 0.00873 1.89672 A18 1.91839 0.00027 0.00998 -0.00195 0.00745 1.92584 A19 2.05606 -0.00758 -0.04674 -0.00390 -0.05089 2.00517 A20 2.15495 0.00879 0.07276 -0.03297 0.03954 2.19450 A21 2.07204 -0.00121 -0.02620 0.03779 0.01134 2.08337 A22 2.11327 0.00349 0.01917 0.01105 0.02996 2.14323 A23 2.10070 0.00186 0.01065 0.00528 0.01567 2.11637 A24 2.06909 -0.00535 -0.02999 -0.01543 -0.04568 2.02341 D1 -3.12974 0.00035 0.01523 -0.01240 0.00284 -3.12690 D2 0.00513 0.00021 0.00660 -0.00247 0.00413 0.00927 D3 0.00559 0.00023 0.00719 -0.00250 0.00469 0.01028 D4 3.14047 0.00009 -0.00144 0.00742 0.00598 -3.13674 D5 -3.11419 0.00150 0.03547 0.03350 0.06900 -3.04520 D6 -1.03941 -0.00002 0.01026 0.03488 0.04503 -0.99438 D7 1.06772 0.00081 0.02663 0.03264 0.05936 1.12708 D8 0.02074 0.00138 0.02691 0.04346 0.07039 0.09114 D9 2.09553 -0.00014 0.00170 0.04483 0.04643 2.14195 D10 -2.08053 0.00069 0.01807 0.04260 0.06076 -2.01977 D11 -1.03512 0.00074 0.01553 0.00184 0.01733 -1.01779 D12 1.02775 -0.00131 -0.02500 0.01261 -0.01240 1.01535 D13 -3.12383 0.00036 0.02283 -0.02724 -0.00437 -3.12820 D14 -3.13349 0.00010 0.01042 -0.00730 0.00312 -3.13037 D15 -1.07062 -0.00196 -0.03011 0.00346 -0.02661 -1.09723 D16 1.06099 -0.00028 0.01773 -0.03638 -0.01859 1.04240 D17 1.07155 0.00204 0.03131 0.01087 0.04212 1.11367 D18 3.13442 -0.00002 -0.00922 0.02164 0.01239 -3.13638 D19 -1.01716 0.00166 0.03861 -0.01821 0.02042 -0.99675 D20 2.49860 -0.00012 -0.01887 0.03819 0.01916 2.51775 D21 -0.66121 -0.00006 -0.04228 0.09863 0.05576 -0.60545 D22 0.40419 -0.00108 -0.01889 0.01384 -0.00474 0.39944 D23 -2.75562 -0.00102 -0.04230 0.07428 0.03186 -2.72376 D24 -1.66088 0.00090 0.01882 0.00084 0.02014 -1.64074 D25 1.46250 0.00097 -0.00460 0.06128 0.05675 1.51925 D26 -0.26566 0.01000 0.16444 0.17616 0.34031 0.07465 D27 2.89335 0.00970 0.18683 0.11557 0.30210 -3.08773 D28 2.85757 0.01000 0.14083 0.23670 0.37782 -3.04780 D29 -0.26661 0.00970 0.16321 0.17611 0.33962 0.07301 Item Value Threshold Converged? Maximum Force 0.021207 0.000450 NO RMS Force 0.005197 0.000300 NO Maximum Displacement 0.682076 0.001800 NO RMS Displacement 0.117438 0.001200 NO Predicted change in Energy=-1.060279D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051025 -0.041658 -0.041019 2 1 0 0.135673 -0.147375 1.025669 3 1 0 0.975557 -0.017733 -0.586203 4 6 0 -1.107007 0.047920 -0.643180 5 1 0 -1.135385 0.138739 -1.714876 6 6 0 -2.455848 0.028168 0.054575 7 1 0 -3.244003 0.019887 -0.690986 8 1 0 -2.558839 -0.879440 0.641658 9 6 0 -2.647545 1.253655 0.979485 10 1 0 -1.855717 1.274410 1.720901 11 1 0 -2.548807 2.160316 0.386135 12 6 0 -3.980870 1.235781 1.694945 13 1 0 -3.961721 1.624852 2.698930 14 6 0 -5.103974 0.780616 1.205182 15 1 0 -5.169251 0.304216 0.244193 16 1 0 -6.021150 0.847720 1.759236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075252 0.000000 3 H 1.073571 1.822181 0.000000 4 C 1.308305 2.089845 2.084377 0.000000 5 H 2.059590 3.034475 2.398846 1.075912 0.000000 6 C 2.509667 2.773053 3.491023 1.518757 2.210612 7 H 3.359085 3.794350 4.221028 2.137714 2.347072 8 H 2.824769 2.818471 3.839549 2.149098 2.935330 9 C 3.162523 3.116300 4.146646 2.541672 3.284699 10 H 2.910682 2.543709 3.874078 2.766536 3.689606 11 H 3.433698 3.597343 4.255641 2.756899 3.240183 12 C 4.571827 4.393971 5.598312 3.890621 4.574622 13 H 5.136799 4.767518 6.153608 4.669668 5.447787 14 C 5.366858 5.324218 6.388044 4.464194 4.968747 15 H 5.239490 5.381158 6.209015 4.165926 4.487472 16 H 6.395563 6.279714 7.429940 5.528118 6.036788 6 7 8 9 10 6 C 0.000000 7 H 1.084950 0.000000 8 H 1.085829 1.747621 0.000000 9 C 1.547264 2.160652 2.161501 0.000000 10 H 2.165622 3.052599 2.509624 1.084952 0.000000 11 H 2.159775 2.494980 3.050493 1.088048 1.745509 12 C 2.544570 2.777416 2.757851 1.513260 2.125662 13 H 3.436519 3.818711 3.531560 2.195753 2.348318 14 C 2.983730 2.762906 3.090478 2.511721 3.325803 15 H 2.733992 2.159162 2.893660 2.793042 3.755189 16 H 4.035953 3.794923 4.027364 3.486259 4.187406 11 12 13 14 15 11 H 0.000000 12 C 2.149082 0.000000 13 H 2.762620 1.076906 0.000000 14 C 3.017165 1.307060 2.061251 0.000000 15 H 3.214340 2.093978 3.037752 1.074578 0.000000 16 H 3.957965 2.077852 2.393368 1.073635 1.821122 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 -2.685763 0.366671 -0.232750 2 1 0 -2.392975 1.152628 -0.905589 3 1 0 -3.717511 0.361451 0.063941 4 6 0 -1.840100 -0.534185 0.197337 5 1 0 -2.188845 -1.307464 0.859154 6 6 0 -0.367468 -0.592465 -0.169520 7 1 0 0.069778 -1.493127 0.248499 8 1 0 -0.253702 -0.650192 -1.247829 9 6 0 0.409573 0.637919 0.356204 10 1 0 -0.029837 1.543289 -0.049189 11 1 0 0.297147 0.688644 1.437239 12 6 0 1.875079 0.600510 -0.019098 13 1 0 2.310507 1.559947 -0.241831 14 6 0 2.613281 -0.474509 -0.107392 15 1 0 2.216608 -1.465062 0.019776 16 1 0 3.661216 -0.413757 -0.332856 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6813982 1.6194934 1.4941641 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.8181396993 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.685227696 A.U. after 13 cycles Convg = 0.4090D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009562435 -0.001315375 0.005793161 2 1 0.000019805 -0.000094887 -0.000014167 3 1 -0.000065414 0.000026703 0.000068244 4 6 -0.010043920 0.000181248 -0.007635158 5 1 0.000520216 0.001076391 -0.000027720 6 6 0.002589398 -0.000931386 -0.000912992 7 1 0.002498470 -0.000336133 0.000935754 8 1 0.000049787 0.001308112 0.000103746 9 6 0.000981602 -0.003543093 -0.000134843 10 1 0.000345242 -0.000865828 -0.002192756 11 1 -0.001052539 -0.000439801 0.001822659 12 6 0.010480215 0.005128339 0.006862296 13 1 -0.002395079 0.004164643 -0.001980412 14 6 -0.012303552 -0.005969302 -0.003200752 15 1 -0.001338922 0.003902852 -0.000116263 16 1 0.000152256 -0.002292486 0.000629201 ------------------------------------------------------------------- Cartesian Forces: Max 0.012303552 RMS 0.003975924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014116678 RMS 0.002951142 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 6.93D-01 RLast= 7.27D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00235 0.00237 0.00243 0.01251 0.01298 Eigenvalues --- 0.02681 0.02681 0.02718 0.03412 0.04004 Eigenvalues --- 0.04127 0.05310 0.05361 0.09118 0.09195 Eigenvalues --- 0.12695 0.12838 0.15030 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16053 0.21481 0.21987 Eigenvalues --- 0.22001 0.24329 0.28383 0.28532 0.33476 Eigenvalues --- 0.36835 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37255 0.37735 Eigenvalues --- 0.54117 0.546681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.65715660D-03. Quartic linear search produced a step of -0.20299. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.971 Iteration 1 RMS(Cart)= 0.08656322 RMS(Int)= 0.00345162 Iteration 2 RMS(Cart)= 0.00446697 RMS(Int)= 0.00008663 Iteration 3 RMS(Cart)= 0.00001081 RMS(Int)= 0.00008628 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03193 0.00000 -0.00156 0.00156 0.00001 2.03194 R2 2.02876 -0.00009 -0.00083 0.00053 -0.00030 2.02845 R3 2.47234 0.01121 0.00991 0.00815 0.01806 2.49040 R4 2.03318 0.00010 -0.00160 0.00175 0.00015 2.03333 R5 2.87004 0.00083 0.00673 -0.00485 0.00188 2.87191 R6 2.05026 -0.00246 -0.00419 -0.00095 -0.00514 2.04512 R7 2.05192 -0.00104 -0.00370 0.00105 -0.00265 2.04927 R8 2.92390 0.00171 0.00018 0.00314 0.00332 2.92722 R9 2.05026 -0.00126 -0.00374 0.00080 -0.00294 2.04732 R10 2.05611 -0.00146 -0.00386 0.00009 -0.00377 2.05235 R11 2.85965 0.00574 0.01066 0.00307 0.01374 2.87338 R12 2.03506 -0.00038 -0.00179 0.00088 -0.00091 2.03414 R13 2.46999 0.01412 0.01163 0.00982 0.02146 2.49144 R14 2.03066 -0.00154 -0.00157 -0.00147 -0.00304 2.02761 R15 2.02888 0.00005 -0.00071 0.00063 -0.00009 2.02879 A1 2.02436 -0.00003 0.00973 -0.00969 0.00004 2.02440 A2 2.13295 0.00002 -0.00514 0.00523 0.00009 2.13304 A3 2.12587 0.00002 -0.00459 0.00446 -0.00013 2.12573 A4 2.08011 0.00035 0.00099 0.00067 0.00165 2.08176 A5 2.18189 -0.00171 -0.01077 0.00330 -0.00749 2.17441 A6 2.02117 0.00136 0.00978 -0.00392 0.00584 2.02700 A7 1.90663 -0.00087 -0.00078 -0.00474 -0.00551 1.90112 A8 1.92145 0.00014 -0.00261 0.00552 0.00293 1.92437 A9 1.95451 0.00069 -0.00384 0.00449 0.00068 1.95519 A10 1.87157 0.00026 0.00565 -0.00417 0.00150 1.87308 A11 1.90374 0.00026 0.00080 0.00055 0.00138 1.90512 A12 1.90401 -0.00049 0.00109 -0.00207 -0.00094 1.90307 A13 1.91052 -0.00416 -0.00259 -0.01179 -0.01455 1.89597 A14 1.89945 -0.00151 0.00103 -0.00274 -0.00167 1.89778 A15 1.96322 0.00963 -0.00065 0.03353 0.03286 1.99608 A16 1.86554 0.00121 0.00576 -0.01293 -0.00726 1.85827 A17 1.89672 -0.00138 -0.00177 0.00712 0.00538 1.90210 A18 1.92584 -0.00422 -0.00151 -0.01561 -0.01715 1.90868 A19 2.00517 -0.00075 0.01033 -0.00941 0.00058 2.00575 A20 2.19450 0.00428 -0.00803 0.01931 0.01095 2.20545 A21 2.08337 -0.00351 -0.00230 -0.00922 -0.01185 2.07152 A22 2.14323 0.00077 -0.00608 0.00949 0.00335 2.14658 A23 2.11637 0.00011 -0.00318 0.00355 0.00031 2.11668 A24 2.02341 -0.00085 0.00927 -0.01272 -0.00351 2.01990 D1 -3.12690 -0.00001 -0.00058 -0.00312 -0.00369 -3.13059 D2 0.00927 0.00017 -0.00084 0.00777 0.00692 0.01619 D3 0.01028 -0.00006 -0.00095 -0.00344 -0.00438 0.00590 D4 -3.13674 0.00012 -0.00121 0.00745 0.00623 -3.13051 D5 -3.04520 0.00057 -0.01401 0.13563 0.12161 -2.92358 D6 -0.99438 0.00045 -0.00914 0.13099 0.12186 -0.87252 D7 1.12708 0.00038 -0.01205 0.13524 0.12318 1.25026 D8 0.09114 0.00074 -0.01429 0.14620 0.13191 0.22305 D9 2.14195 0.00062 -0.00942 0.14156 0.13216 2.27411 D10 -2.01977 0.00056 -0.01233 0.14581 0.13348 -1.88629 D11 -1.01779 0.00104 -0.00352 0.04065 0.03707 -0.98072 D12 1.01535 -0.00068 0.00252 0.01704 0.01955 1.03490 D13 -3.12820 -0.00068 0.00089 0.01768 0.01864 -3.10956 D14 -3.13037 0.00151 -0.00063 0.04333 0.04262 -3.08775 D15 -1.09723 -0.00021 0.00540 0.01972 0.02510 -1.07213 D16 1.04240 -0.00021 0.00377 0.02035 0.02419 1.06660 D17 1.11367 0.00133 -0.00855 0.04918 0.04057 1.15424 D18 -3.13638 -0.00040 -0.00251 0.02557 0.02305 -3.11333 D19 -0.99675 -0.00039 -0.00414 0.02620 0.02214 -0.97460 D20 2.51775 0.00032 -0.00389 0.10988 0.10617 2.62392 D21 -0.60545 -0.00075 -0.01132 0.06583 0.05464 -0.55081 D22 0.39944 0.00028 0.00096 0.09809 0.09899 0.49843 D23 -2.72376 -0.00079 -0.00647 0.05404 0.04746 -2.67630 D24 -1.64074 0.00203 -0.00409 0.11838 0.11426 -1.52648 D25 1.51925 0.00095 -0.01152 0.07433 0.06272 1.58197 D26 0.07465 -0.00263 -0.06908 0.02604 -0.04308 0.03157 D27 -3.08773 -0.00144 -0.06132 0.04541 -0.01595 -3.10369 D28 -3.04780 -0.00378 -0.07669 -0.01983 -0.09648 3.13891 D29 0.07301 -0.00259 -0.06894 -0.00046 -0.06936 0.00365 Item Value Threshold Converged? Maximum Force 0.014117 0.000450 NO RMS Force 0.002951 0.000300 NO Maximum Displacement 0.358614 0.001800 NO RMS Displacement 0.086363 0.001200 NO Predicted change in Energy=-1.492669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070330 -0.110319 -0.030532 2 1 0 0.126951 -0.337146 1.019000 3 1 0 1.007208 -0.059147 -0.551926 4 6 0 -1.078268 0.088162 -0.645419 5 1 0 -1.080495 0.302267 -1.699890 6 6 0 -2.438092 0.044649 0.031804 7 1 0 -3.208138 0.020440 -0.728236 8 1 0 -2.536029 -0.861398 0.619571 9 6 0 -2.668996 1.270310 0.950444 10 1 0 -1.863609 1.317498 1.673544 11 1 0 -2.598312 2.173461 0.351414 12 6 0 -3.997549 1.258627 1.689917 13 1 0 -3.990485 1.758586 2.643162 14 6 0 -5.128025 0.735522 1.257944 15 1 0 -5.213952 0.224719 0.318287 16 1 0 -6.030402 0.803843 1.835562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075256 0.000000 3 H 1.073412 1.822072 0.000000 4 C 1.317861 2.098507 2.092762 0.000000 5 H 2.069150 3.042883 2.409761 1.075990 0.000000 6 C 2.513976 2.774846 3.495942 1.519752 2.215445 7 H 3.354436 3.782000 4.219782 2.132555 2.355928 8 H 2.789239 2.743328 3.817138 2.151030 2.975330 9 C 3.220613 3.225823 4.187965 2.544537 3.238010 10 H 2.946634 2.669944 3.884516 2.739638 3.608880 11 H 3.533154 3.765086 4.335936 2.766348 3.164329 12 C 4.624023 4.473044 5.640034 3.917395 4.573250 13 H 5.208806 4.897272 6.204005 4.699584 5.426877 14 C 5.422039 5.368658 6.445791 4.521327 5.031798 15 H 5.306369 5.415897 6.288138 4.248677 4.600490 16 H 6.444915 6.315190 7.481498 5.584900 6.103489 6 7 8 9 10 6 C 0.000000 7 H 1.082229 0.000000 8 H 1.084427 1.745266 0.000000 9 C 1.549019 2.161207 2.161327 0.000000 10 H 2.155338 3.042806 2.512090 1.083396 0.000000 11 H 2.158625 2.484559 3.047319 1.086055 1.737954 12 C 2.579726 2.829089 2.788581 1.520530 2.134815 13 H 3.488079 3.872925 3.615893 2.202281 2.378722 14 C 3.035864 2.853458 3.110646 2.535228 3.341831 15 H 2.796408 2.271614 2.905459 2.823063 3.775670 16 H 4.090796 3.892552 4.057377 3.507147 4.201459 11 12 13 14 15 11 H 0.000000 12 C 2.141582 0.000000 13 H 2.713369 1.076422 0.000000 14 C 3.047772 1.318414 2.063852 0.000000 15 H 3.261942 2.104749 3.042147 1.072967 0.000000 16 H 3.982184 2.088189 2.392700 1.073590 1.817718 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 -2.713270 0.345840 -0.300433 2 1 0 -2.427045 1.029167 -1.079736 3 1 0 -3.741358 0.385375 0.005647 4 6 0 -1.858173 -0.495444 0.245285 5 1 0 -2.198153 -1.165876 1.015147 6 6 0 -0.388607 -0.595737 -0.128829 7 1 0 0.022585 -1.499064 0.302612 8 1 0 -0.279544 -0.673303 -1.204966 9 6 0 0.423511 0.623403 0.374781 10 1 0 -0.028270 1.526375 -0.018007 11 1 0 0.334318 0.679516 1.455712 12 6 0 1.894607 0.599070 -0.009006 13 1 0 2.347356 1.567870 -0.132016 14 6 0 2.644632 -0.474226 -0.163004 15 1 0 2.265852 -1.472188 -0.054124 16 1 0 3.688066 -0.395307 -0.403030 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6633384 1.5775161 1.4709446 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5848768557 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.686886563 A.U. after 11 cycles Convg = 0.6165D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001473885 -0.000497056 -0.000646048 2 1 -0.000582537 -0.000154563 -0.000058115 3 1 -0.000127557 0.000148215 -0.000195895 4 6 0.000800650 0.000416252 0.000856169 5 1 0.000329585 0.001020494 0.000466985 6 6 -0.000036552 -0.000871253 0.000028951 7 1 -0.000351071 -0.000540400 -0.000191254 8 1 0.000436795 0.000577400 0.000569447 9 6 -0.000340421 -0.001683639 0.000166405 10 1 0.000129161 -0.000630850 0.000188917 11 1 -0.000307170 0.001032544 0.000350053 12 6 -0.000854273 0.000657191 -0.002591190 13 1 -0.000139584 0.000482571 -0.000335866 14 6 0.001685922 0.000386872 0.001034983 15 1 0.000494687 0.000077179 -0.000146312 16 1 0.000336247 -0.000420956 0.000502771 ------------------------------------------------------------------- Cartesian Forces: Max 0.002591190 RMS 0.000737225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002631082 RMS 0.000717281 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 1.11D+00 RLast= 4.10D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00147 0.00238 0.00244 0.01248 0.01362 Eigenvalues --- 0.02677 0.02681 0.02732 0.03357 0.03920 Eigenvalues --- 0.04010 0.05306 0.05379 0.09127 0.09498 Eigenvalues --- 0.12713 0.12933 0.15028 0.15998 0.15999 Eigenvalues --- 0.16000 0.16009 0.16103 0.21220 0.21728 Eigenvalues --- 0.22022 0.24059 0.28402 0.28529 0.35373 Eigenvalues --- 0.37002 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37361 0.38898 Eigenvalues --- 0.54526 0.660541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.62032269D-03. Quartic linear search produced a step of 0.33547. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.960 Iteration 1 RMS(Cart)= 0.14677261 RMS(Int)= 0.01547989 Iteration 2 RMS(Cart)= 0.02292782 RMS(Int)= 0.00027334 Iteration 3 RMS(Cart)= 0.00040178 RMS(Int)= 0.00004490 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00004490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03194 -0.00005 0.00000 -0.00018 -0.00018 2.03176 R2 2.02845 -0.00001 -0.00010 0.00007 -0.00003 2.02842 R3 2.49040 -0.00225 0.00606 -0.00453 0.00153 2.49192 R4 2.03333 -0.00026 0.00005 -0.00065 -0.00060 2.03272 R5 2.87191 -0.00110 0.00063 -0.00362 -0.00299 2.86893 R6 2.04512 0.00040 -0.00173 0.00056 -0.00117 2.04395 R7 2.04927 -0.00021 -0.00089 -0.00039 -0.00128 2.04799 R8 2.92722 -0.00072 0.00111 -0.00077 0.00034 2.92757 R9 2.04732 0.00019 -0.00099 0.00057 -0.00042 2.04691 R10 2.05235 0.00065 -0.00126 0.00231 0.00104 2.05339 R11 2.87338 -0.00209 0.00461 -0.00418 0.00043 2.87382 R12 2.03414 -0.00007 -0.00031 -0.00020 -0.00051 2.03364 R13 2.49144 -0.00263 0.00720 -0.00394 0.00326 2.49470 R14 2.02761 0.00005 -0.00102 -0.00043 -0.00145 2.02616 R15 2.02879 -0.00004 -0.00003 0.00010 0.00007 2.02886 A1 2.02440 0.00056 0.00001 0.00329 0.00330 2.02771 A2 2.13304 -0.00060 0.00003 -0.00393 -0.00390 2.12914 A3 2.12573 0.00004 -0.00004 0.00062 0.00057 2.12630 A4 2.08176 0.00033 0.00055 0.00016 0.00069 2.08246 A5 2.17441 -0.00118 -0.00251 -0.00487 -0.00740 2.16700 A6 2.02700 0.00085 0.00196 0.00468 0.00661 2.03362 A7 1.90112 0.00075 -0.00185 0.00244 0.00058 1.90170 A8 1.92437 0.00058 0.00098 0.00148 0.00245 1.92683 A9 1.95519 -0.00203 0.00023 -0.00932 -0.00910 1.94609 A10 1.87308 -0.00016 0.00050 0.00346 0.00396 1.87703 A11 1.90512 0.00041 0.00046 0.00118 0.00163 1.90675 A12 1.90307 0.00054 -0.00031 0.00130 0.00098 1.90406 A13 1.89597 -0.00010 -0.00488 -0.00325 -0.00823 1.88773 A14 1.89778 0.00042 -0.00056 0.00273 0.00223 1.90001 A15 1.99608 0.00012 0.01102 0.00982 0.02082 2.01690 A16 1.85827 0.00009 -0.00244 -0.00026 -0.00276 1.85552 A17 1.90210 0.00006 0.00180 -0.00136 0.00043 1.90253 A18 1.90868 -0.00059 -0.00576 -0.00828 -0.01409 1.89459 A19 2.00575 0.00008 0.00020 -0.00148 -0.00142 2.00433 A20 2.20545 -0.00017 0.00367 0.00542 0.00896 2.21441 A21 2.07152 0.00011 -0.00398 -0.00325 -0.00736 2.06416 A22 2.14658 -0.00049 0.00112 -0.00228 -0.00120 2.14538 A23 2.11668 -0.00007 0.00011 -0.00006 0.00001 2.11670 A24 2.01990 0.00056 -0.00118 0.00241 0.00120 2.02110 D1 -3.13059 0.00012 -0.00124 0.00385 0.00263 -3.12796 D2 0.01619 0.00022 0.00232 0.01177 0.01408 0.03027 D3 0.00590 0.00003 -0.00147 -0.00053 -0.00199 0.00391 D4 -3.13051 0.00013 0.00209 0.00739 0.00947 -3.12104 D5 -2.92358 0.00034 0.04080 0.18706 0.22786 -2.69573 D6 -0.87252 0.00092 0.04088 0.19357 0.23444 -0.63807 D7 1.25026 0.00063 0.04132 0.18991 0.23122 1.48148 D8 0.22305 0.00044 0.04425 0.19477 0.23903 0.46208 D9 2.27411 0.00102 0.04434 0.20128 0.24562 2.51973 D10 -1.88629 0.00073 0.04478 0.19761 0.24240 -1.64390 D11 -0.98072 -0.00002 0.01243 0.00213 0.01453 -0.96619 D12 1.03490 0.00026 0.00656 0.00153 0.00806 1.04296 D13 -3.10956 -0.00011 0.00625 -0.00037 0.00594 -3.10363 D14 -3.08775 0.00007 0.01430 0.00427 0.01854 -3.06921 D15 -1.07213 0.00035 0.00842 0.00367 0.01207 -1.06006 D16 1.06660 -0.00002 0.00812 0.00177 0.00994 1.07654 D17 1.15424 -0.00026 0.01361 -0.00128 0.01230 1.16654 D18 -3.11333 0.00001 0.00773 -0.00188 0.00583 -3.10750 D19 -0.97460 -0.00035 0.00743 -0.00378 0.00370 -0.97090 D20 2.62392 0.00027 0.03562 0.13435 0.17010 2.79402 D21 -0.55081 0.00071 0.01833 0.15896 0.17738 -0.37343 D22 0.49843 0.00026 0.03321 0.13284 0.16603 0.66446 D23 -2.67630 0.00071 0.01592 0.15746 0.17332 -2.50298 D24 -1.52648 0.00044 0.03833 0.13851 0.17679 -1.34969 D25 1.58197 0.00089 0.02104 0.16313 0.18408 1.76605 D26 0.03157 -0.00025 -0.01445 -0.01959 -0.03407 -0.00250 D27 -3.10369 -0.00081 -0.00535 -0.03411 -0.03949 3.14001 D28 3.13891 0.00021 -0.03237 0.00589 -0.02645 3.11246 D29 0.00365 -0.00035 -0.02327 -0.00862 -0.03186 -0.02822 Item Value Threshold Converged? Maximum Force 0.002631 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.655970 0.001800 NO RMS Displacement 0.160769 0.001200 NO Predicted change in Energy=-1.198126D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060698 -0.240981 -0.040552 2 1 0 0.060507 -0.684270 0.938971 3 1 0 1.016333 -0.156794 -0.522062 4 6 0 -1.049862 0.166693 -0.623086 5 1 0 -1.001369 0.592747 -1.609590 6 6 0 -2.424152 0.096706 0.018221 7 1 0 -3.173436 0.051358 -0.760495 8 1 0 -2.517468 -0.803605 0.614244 9 6 0 -2.695064 1.329493 0.916478 10 1 0 -1.894925 1.400065 1.643161 11 1 0 -2.634748 2.227658 0.307892 12 6 0 -4.028893 1.328662 1.646959 13 1 0 -4.077168 1.982031 2.500707 14 6 0 -5.108934 0.641973 1.323326 15 1 0 -5.151939 -0.010019 0.473230 16 1 0 -6.007441 0.708355 1.907243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075161 0.000000 3 H 1.073395 1.823856 0.000000 4 C 1.318669 2.096922 2.093803 0.000000 5 H 2.070017 3.041960 2.411566 1.075669 0.000000 6 C 2.508379 2.762469 3.491862 1.518171 2.218138 7 H 3.326170 3.726624 4.201707 2.131139 2.394147 8 H 2.718868 2.601085 3.767931 2.150890 3.032127 9 C 3.313083 3.413051 4.248872 2.535557 3.129284 10 H 3.058167 2.943476 3.948091 2.714998 3.468515 11 H 3.671651 4.017709 4.439012 2.761550 3.002931 12 C 4.694276 4.612628 5.689072 3.921467 4.506948 13 H 5.340573 5.164159 6.297258 4.713610 5.318382 14 C 5.418937 5.350680 6.446889 4.526641 5.047427 15 H 5.242986 5.276469 6.249778 4.249726 4.682809 16 H 6.443404 6.300551 7.482205 5.592276 6.119006 6 7 8 9 10 6 C 0.000000 7 H 1.081611 0.000000 8 H 1.083749 1.746758 0.000000 9 C 1.549201 2.162108 2.161711 0.000000 10 H 2.149246 3.038284 2.510457 1.083176 0.000000 11 H 2.160837 2.483529 3.048961 1.086607 1.736430 12 C 2.597249 2.856422 2.810244 1.520758 2.135166 13 H 3.528407 3.896109 3.708258 2.201318 2.415834 14 C 3.034580 2.904701 3.050933 2.542633 3.317658 15 H 2.767535 2.332449 2.755014 2.833196 3.737007 16 H 4.096643 3.947157 4.017186 3.512729 4.178635 11 12 13 14 15 11 H 0.000000 12 C 2.131885 0.000000 13 H 2.636161 1.076154 0.000000 14 C 3.109197 1.320140 2.060710 0.000000 15 H 3.372059 2.104979 3.038760 1.072197 0.000000 16 H 4.030045 2.089779 2.387552 1.073629 1.817784 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 -2.737016 0.220396 -0.435000 2 1 0 -2.472163 0.564173 -1.418687 3 1 0 -3.758259 0.369773 -0.140166 4 6 0 -1.861362 -0.361404 0.361006 5 1 0 -2.176189 -0.700273 1.332148 6 6 0 -0.400304 -0.576283 0.008897 7 1 0 -0.024279 -1.421280 0.569671 8 1 0 -0.295997 -0.810464 -1.044094 9 6 0 0.452736 0.674652 0.336784 10 1 0 0.017193 1.523960 -0.175318 11 1 0 0.373026 0.885452 1.399763 12 6 0 1.925887 0.578340 -0.028257 13 1 0 2.432329 1.523702 -0.117226 14 6 0 2.625725 -0.525674 -0.213054 15 1 0 2.203211 -1.506408 -0.116882 16 1 0 3.667136 -0.488800 -0.471476 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5300231 1.5494458 1.4712925 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1934932121 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.688484702 A.U. after 13 cycles Convg = 0.3809D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002458497 -0.000197582 -0.001613923 2 1 -0.000365643 0.000077450 -0.000011386 3 1 -0.000021841 0.000172473 -0.000021024 4 6 0.001706710 -0.000649280 0.003204592 5 1 -0.000539431 0.001371733 0.000488903 6 6 -0.001027196 -0.000031748 -0.000019944 7 1 -0.001567988 -0.000650377 -0.000834374 8 1 0.000832723 0.000275350 0.000682781 9 6 -0.001039142 0.000691158 -0.000656715 10 1 0.000192007 -0.000372122 0.001287529 11 1 0.000511952 0.000985968 -0.000205998 12 6 -0.002715024 -0.002895234 -0.003410920 13 1 0.001351260 0.000056685 0.000441353 14 6 0.004275573 0.001460064 0.000977462 15 1 0.000868640 -0.001307190 0.000081710 16 1 -0.000004104 0.001012652 -0.000390047 ------------------------------------------------------------------- Cartesian Forces: Max 0.004275573 RMS 0.001371356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004975560 RMS 0.001356393 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 1.33D+00 RLast= 7.26D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00015 0.00240 0.00245 0.01244 0.01410 Eigenvalues --- 0.02679 0.02691 0.02836 0.03590 0.04057 Eigenvalues --- 0.04598 0.05296 0.05464 0.09038 0.09690 Eigenvalues --- 0.12663 0.13536 0.15206 0.15987 0.15999 Eigenvalues --- 0.16000 0.16028 0.16731 0.21376 0.21725 Eigenvalues --- 0.22054 0.25349 0.28418 0.28620 0.36050 Eigenvalues --- 0.37093 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37255 0.37344 0.47669 Eigenvalues --- 0.55376 0.779871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.08415642D-04. Quartic linear search produced a step of 0.78991. Iteration 1 RMS(Cart)= 0.14793242 RMS(Int)= 0.04117075 Iteration 2 RMS(Cart)= 0.06978554 RMS(Int)= 0.00247739 Iteration 3 RMS(Cart)= 0.00343464 RMS(Int)= 0.00004034 Iteration 4 RMS(Cart)= 0.00000525 RMS(Int)= 0.00004016 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03176 -0.00004 -0.00014 -0.00020 -0.00034 2.03142 R2 2.02842 0.00000 -0.00003 0.00003 0.00000 2.02842 R3 2.49192 -0.00314 0.00121 -0.00167 -0.00046 2.49146 R4 2.03272 0.00007 -0.00048 0.00010 -0.00038 2.03234 R5 2.86893 -0.00235 -0.00236 -0.00788 -0.01024 2.85869 R6 2.04395 0.00171 -0.00092 0.00251 0.00159 2.04554 R7 2.04799 0.00008 -0.00101 -0.00052 -0.00153 2.04646 R8 2.92757 -0.00198 0.00027 -0.00408 -0.00381 2.92375 R9 2.04691 0.00098 -0.00033 0.00184 0.00151 2.04841 R10 2.05339 0.00096 0.00082 0.00247 0.00330 2.05669 R11 2.87382 -0.00442 0.00034 -0.00846 -0.00812 2.86569 R12 2.03364 0.00032 -0.00040 0.00051 0.00011 2.03375 R13 2.49470 -0.00498 0.00258 -0.00246 0.00012 2.49482 R14 2.02616 0.00070 -0.00115 0.00021 -0.00094 2.02521 R15 2.02886 -0.00015 0.00006 -0.00017 -0.00011 2.02875 A1 2.02771 0.00032 0.00261 0.00266 0.00526 2.03297 A2 2.12914 -0.00044 -0.00308 -0.00378 -0.00686 2.12227 A3 2.12630 0.00012 0.00045 0.00114 0.00159 2.12790 A4 2.08246 0.00080 0.00055 0.00427 0.00472 2.08718 A5 2.16700 -0.00010 -0.00585 -0.00339 -0.00932 2.15768 A6 2.03362 -0.00070 0.00522 -0.00108 0.00406 2.03767 A7 1.90170 0.00126 0.00046 0.00532 0.00574 1.90745 A8 1.92683 0.00041 0.00194 -0.00049 0.00140 1.92822 A9 1.94609 -0.00261 -0.00719 -0.01374 -0.02097 1.92512 A10 1.87703 -0.00023 0.00313 0.00553 0.00861 1.88564 A11 1.90675 0.00028 0.00129 0.00113 0.00240 1.90915 A12 1.90406 0.00096 0.00078 0.00296 0.00368 1.90774 A13 1.88773 0.00180 -0.00650 0.00017 -0.00637 1.88136 A14 1.90001 0.00087 0.00176 0.00267 0.00452 1.90453 A15 2.01690 -0.00409 0.01645 0.00194 0.01837 2.03527 A16 1.85552 -0.00048 -0.00218 0.00038 -0.00185 1.85367 A17 1.90253 0.00064 0.00034 -0.00210 -0.00179 1.90074 A18 1.89459 0.00151 -0.01113 -0.00313 -0.01436 1.88023 A19 2.00433 -0.00037 -0.00112 -0.00581 -0.00695 1.99739 A20 2.21441 -0.00180 0.00708 0.00273 0.00979 2.22421 A21 2.06416 0.00218 -0.00581 0.00311 -0.00271 2.06145 A22 2.14538 -0.00041 -0.00095 -0.00136 -0.00231 2.14308 A23 2.11670 -0.00021 0.00001 -0.00092 -0.00091 2.11578 A24 2.02110 0.00062 0.00095 0.00228 0.00322 2.02433 D1 -3.12796 -0.00010 0.00208 -0.00452 -0.00244 -3.13040 D2 0.03027 0.00006 0.01112 0.00998 0.02110 0.05137 D3 0.00391 0.00005 -0.00157 -0.00177 -0.00333 0.00058 D4 -3.12104 0.00020 0.00748 0.01273 0.02020 -3.10084 D5 -2.69573 0.00028 0.17999 0.12318 0.30316 -2.39257 D6 -0.63807 0.00100 0.18519 0.13283 0.31801 -0.32006 D7 1.48148 0.00074 0.18264 0.12695 0.30961 1.79109 D8 0.46208 0.00042 0.18881 0.13726 0.32607 0.78815 D9 2.51973 0.00114 0.19402 0.14691 0.34092 2.86065 D10 -1.64390 0.00088 0.19147 0.14103 0.33252 -1.31138 D11 -0.96619 -0.00036 0.01148 -0.01697 -0.00549 -0.97168 D12 1.04296 0.00048 0.00637 -0.01503 -0.00871 1.03425 D13 -3.10363 0.00025 0.00469 -0.01569 -0.01095 -3.11458 D14 -3.06921 -0.00046 0.01464 -0.01561 -0.00097 -3.07018 D15 -1.06006 0.00038 0.00953 -0.01367 -0.00419 -1.06425 D16 1.07654 0.00015 0.00785 -0.01433 -0.00643 1.07011 D17 1.16654 -0.00090 0.00971 -0.02459 -0.01488 1.15166 D18 -3.10750 -0.00006 0.00460 -0.02266 -0.01810 -3.12560 D19 -0.97090 -0.00029 0.00292 -0.02332 -0.02034 -0.99124 D20 2.79402 0.00060 0.13436 0.10201 0.23647 3.03048 D21 -0.37343 0.00099 0.14012 0.10351 0.24373 -0.12970 D22 0.66446 0.00063 0.13115 0.10206 0.23322 0.89768 D23 -2.50298 0.00102 0.13691 0.10356 0.24047 -2.26250 D24 -1.34969 0.00004 0.13965 0.10443 0.24398 -1.10571 D25 1.76605 0.00043 0.14541 0.10593 0.25124 2.01729 D26 -0.00250 0.00093 -0.02691 0.00140 -0.02551 -0.02801 D27 3.14001 0.00068 -0.03119 0.00583 -0.02536 3.11466 D28 3.11246 0.00130 -0.02089 0.00283 -0.01806 3.09440 D29 -0.02822 0.00104 -0.02517 0.00726 -0.01791 -0.04613 Item Value Threshold Converged? Maximum Force 0.004976 0.000450 NO RMS Force 0.001356 0.000300 NO Maximum Displacement 0.758439 0.001800 NO RMS Displacement 0.209467 0.001200 NO Predicted change in Energy=-2.119976D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034347 -0.388620 -0.092249 2 1 0 -0.055568 -1.085618 0.721194 3 1 0 1.016831 -0.258246 -0.504446 4 6 0 -1.011348 0.261257 -0.563873 5 1 0 -0.886135 0.943586 -1.385690 6 6 0 -2.402345 0.145851 0.019422 7 1 0 -3.122277 0.069144 -0.785261 8 1 0 -2.484751 -0.745284 0.629212 9 6 0 -2.727269 1.388120 0.882539 10 1 0 -1.951390 1.481722 1.633705 11 1 0 -2.659482 2.280338 0.262975 12 6 0 -4.079648 1.403866 1.568449 13 1 0 -4.226987 2.228982 2.243512 14 6 0 -5.069842 0.545149 1.410170 15 1 0 -5.020095 -0.278431 0.726227 16 1 0 -5.981904 0.638258 1.968760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074980 0.000000 3 H 1.073395 1.826685 0.000000 4 C 1.318426 2.092602 2.094498 0.000000 5 H 2.072450 3.040801 2.417078 1.075469 0.000000 6 C 2.497118 2.741598 3.482599 1.512754 2.215765 7 H 3.264060 3.606603 4.161521 2.131183 2.474973 8 H 2.644536 2.454632 3.712608 2.146507 3.076960 9 C 3.425425 3.644640 4.318857 2.511237 2.955037 10 H 3.228041 3.319345 4.050866 2.683759 3.246706 11 H 3.808705 4.280186 4.533058 2.734357 2.765820 12 C 4.784964 4.807140 5.747487 3.907277 4.374621 13 H 5.519655 5.541188 6.421464 4.700392 5.097513 14 C 5.402031 5.317616 6.431080 4.522037 5.047672 15 H 5.121468 5.029723 6.161123 4.245666 4.800327 16 H 6.441856 6.296795 7.476814 5.591313 6.108389 6 7 8 9 10 6 C 0.000000 7 H 1.082452 0.000000 8 H 1.082938 1.752275 0.000000 9 C 1.547184 2.162704 2.162036 0.000000 10 H 2.143320 3.036075 2.500607 1.083974 0.000000 11 H 2.163671 2.490453 3.052711 1.088351 1.737262 12 C 2.606805 2.870190 2.836319 1.516459 2.130681 13 H 3.551806 3.880561 3.806259 2.192818 2.471559 14 C 3.034660 2.973131 2.992960 2.544925 3.263723 15 H 2.744486 2.450943 2.579794 2.838816 3.652206 16 H 4.105560 4.010734 3.992325 3.512096 4.131433 11 12 13 14 15 11 H 0.000000 12 C 2.118805 0.000000 13 H 2.526309 1.076213 0.000000 14 C 3.183830 1.320202 2.059165 0.000000 15 H 3.512036 2.103307 3.036164 1.071697 0.000000 16 H 4.079781 2.089254 2.384455 1.073568 1.819143 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 -2.768165 -0.119073 -0.493596 2 1 0 -2.546118 -0.555633 -1.450514 3 1 0 -3.773239 0.228348 -0.347643 4 6 0 -1.854658 -0.027586 0.452650 5 1 0 -2.114944 0.405828 1.401879 6 6 0 -0.415549 -0.457460 0.272100 7 1 0 -0.089640 -0.994849 1.153404 8 1 0 -0.322172 -1.120788 -0.578801 9 6 0 0.491106 0.778066 0.059424 10 1 0 0.098921 1.335603 -0.783395 11 1 0 0.407429 1.434631 0.923385 12 6 0 1.964846 0.507133 -0.173672 13 1 0 2.543802 1.379171 -0.423861 14 6 0 2.591951 -0.651133 -0.083705 15 1 0 2.097549 -1.558172 0.201569 16 1 0 3.641222 -0.733823 -0.295223 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4499531 1.5333725 1.4654951 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1050378265 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690125520 A.U. after 13 cycles Convg = 0.4233D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001850608 0.000593805 -0.002256661 2 1 0.000467672 0.000511261 0.000176590 3 1 -0.000015858 -0.000364647 -0.000113557 4 6 0.002818226 -0.003215863 0.004869364 5 1 -0.001298252 0.001048541 0.000090359 6 6 -0.002239335 0.002716739 -0.000830719 7 1 -0.002286611 -0.000617411 -0.000811353 8 1 0.000949933 -0.000487539 0.000198493 9 6 -0.001362846 0.002861597 -0.001502686 10 1 0.000023294 0.000240701 0.001898480 11 1 0.001235146 -0.000319558 -0.000479194 12 6 -0.004009917 -0.004530815 -0.001926104 13 1 0.002015487 -0.000104406 0.001460166 14 6 0.004879444 0.002438540 -0.000053379 15 1 0.001111434 -0.001953537 0.000558421 16 1 -0.000437208 0.001182592 -0.001278220 ------------------------------------------------------------------- Cartesian Forces: Max 0.004879444 RMS 0.001923215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007232952 RMS 0.001715749 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 7.74D-01 RLast= 9.89D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00134 0.00239 0.00243 0.01264 0.01371 Eigenvalues --- 0.02685 0.02714 0.02806 0.03498 0.04179 Eigenvalues --- 0.04509 0.05139 0.05403 0.08817 0.09782 Eigenvalues --- 0.12400 0.13675 0.14931 0.15817 0.16000 Eigenvalues --- 0.16008 0.16016 0.16404 0.20177 0.21910 Eigenvalues --- 0.22083 0.25463 0.28394 0.28614 0.35301 Eigenvalues --- 0.37011 0.37111 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37257 0.37285 0.42140 Eigenvalues --- 0.55014 0.564791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.35910675D-04. Quartic linear search produced a step of 0.22055. Iteration 1 RMS(Cart)= 0.07630784 RMS(Int)= 0.00263591 Iteration 2 RMS(Cart)= 0.00379560 RMS(Int)= 0.00003865 Iteration 3 RMS(Cart)= 0.00000675 RMS(Int)= 0.00003841 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03142 -0.00024 -0.00008 -0.00100 -0.00107 2.03034 R2 2.02842 -0.00002 0.00000 -0.00006 -0.00006 2.02836 R3 2.49146 -0.00226 -0.00010 -0.00350 -0.00360 2.48786 R4 2.03234 0.00045 -0.00008 0.00051 0.00043 2.03277 R5 2.85869 -0.00106 -0.00226 -0.00339 -0.00565 2.85304 R6 2.04554 0.00217 0.00035 0.00394 0.00429 2.04983 R7 2.04646 0.00044 -0.00034 0.00022 -0.00012 2.04634 R8 2.92375 -0.00161 -0.00084 -0.00313 -0.00397 2.91978 R9 2.04841 0.00135 0.00033 0.00285 0.00318 2.05160 R10 2.05669 0.00009 0.00073 0.00077 0.00150 2.05818 R11 2.86569 -0.00377 -0.00179 -0.00873 -0.01052 2.85517 R12 2.03375 0.00056 0.00002 0.00084 0.00087 2.03462 R13 2.49482 -0.00516 0.00003 -0.00655 -0.00653 2.48829 R14 2.02521 0.00120 -0.00021 0.00166 0.00145 2.02667 R15 2.02875 -0.00019 -0.00003 -0.00032 -0.00034 2.02841 A1 2.03297 -0.00035 0.00116 0.00081 0.00197 2.03494 A2 2.12227 0.00038 -0.00151 -0.00058 -0.00209 2.12018 A3 2.12790 -0.00003 0.00035 -0.00022 0.00013 2.12802 A4 2.08718 0.00002 0.00104 0.00144 0.00239 2.08957 A5 2.15768 0.00302 -0.00206 0.00923 0.00709 2.16477 A6 2.03767 -0.00303 0.00089 -0.00975 -0.00895 2.02873 A7 1.90745 0.00075 0.00127 0.00807 0.00934 1.91679 A8 1.92822 -0.00095 0.00031 -0.00800 -0.00770 1.92052 A9 1.92512 0.00044 -0.00462 -0.00051 -0.00515 1.91997 A10 1.88564 -0.00003 0.00190 0.00013 0.00203 1.88767 A11 1.90915 -0.00078 0.00053 -0.00280 -0.00226 1.90689 A12 1.90774 0.00055 0.00081 0.00314 0.00391 1.91165 A13 1.88136 0.00324 -0.00141 0.00741 0.00598 1.88734 A14 1.90453 0.00085 0.00100 0.00137 0.00237 1.90690 A15 2.03527 -0.00723 0.00405 -0.01404 -0.01000 2.02527 A16 1.85367 -0.00090 -0.00041 0.00350 0.00307 1.85674 A17 1.90074 0.00106 -0.00039 -0.00291 -0.00330 1.89744 A18 1.88023 0.00342 -0.00317 0.00608 0.00291 1.88314 A19 1.99739 0.00026 -0.00153 -0.00101 -0.00266 1.99473 A20 2.22421 -0.00364 0.00216 -0.00703 -0.00499 2.21922 A21 2.06145 0.00339 -0.00060 0.00846 0.00774 2.06919 A22 2.14308 -0.00030 -0.00051 -0.00320 -0.00371 2.13936 A23 2.11578 -0.00008 -0.00020 -0.00014 -0.00035 2.11543 A24 2.02433 0.00037 0.00071 0.00335 0.00405 2.02838 D1 -3.13040 -0.00034 -0.00054 0.00181 0.00131 -3.12909 D2 0.05137 -0.00065 0.00465 -0.02627 -0.02165 0.02972 D3 0.00058 -0.00014 -0.00073 0.00258 0.00188 0.00246 D4 -3.10084 -0.00045 0.00446 -0.02550 -0.02108 -3.12192 D5 -2.39257 0.00051 0.06686 0.06281 0.12964 -2.26293 D6 -0.32006 0.00037 0.07014 0.06311 0.13320 -0.18686 D7 1.79109 0.00073 0.06829 0.06146 0.12975 1.92084 D8 0.78815 0.00015 0.07191 0.03524 0.10718 0.89533 D9 2.86065 0.00000 0.07519 0.03555 0.11075 2.97140 D10 -1.31138 0.00036 0.07334 0.03390 0.10729 -1.20409 D11 -0.97168 -0.00048 -0.00121 -0.03616 -0.03738 -1.00906 D12 1.03425 0.00062 -0.00192 -0.02740 -0.02931 1.00493 D13 -3.11458 0.00061 -0.00241 -0.02838 -0.03077 3.13783 D14 -3.07018 -0.00119 -0.00021 -0.04404 -0.04427 -3.11445 D15 -1.06425 -0.00009 -0.00092 -0.03528 -0.03620 -1.10046 D16 1.07011 -0.00010 -0.00142 -0.03626 -0.03767 1.03244 D17 1.15166 -0.00102 -0.00328 -0.04440 -0.04770 1.10396 D18 -3.12560 0.00008 -0.00399 -0.03563 -0.03963 3.11796 D19 -0.99124 0.00008 -0.00449 -0.03661 -0.04109 -1.03233 D20 3.03048 0.00047 0.05215 0.01041 0.06262 3.09310 D21 -0.12970 0.00087 0.05375 0.03810 0.09184 -0.03786 D22 0.89768 0.00052 0.05144 0.01301 0.06446 0.96215 D23 -2.26250 0.00092 0.05304 0.04070 0.09369 -2.16881 D24 -1.10571 -0.00076 0.05381 0.00720 0.06103 -1.04468 D25 2.01729 -0.00036 0.05541 0.03489 0.09025 2.10754 D26 -0.02801 0.00147 -0.00563 0.00206 -0.00362 -0.03162 D27 3.11466 0.00135 -0.00559 -0.00538 -0.01102 3.10364 D28 3.09440 0.00186 -0.00398 0.03054 0.02661 3.12100 D29 -0.04613 0.00173 -0.00395 0.02310 0.01920 -0.02692 Item Value Threshold Converged? Maximum Force 0.007233 0.000450 NO RMS Force 0.001716 0.000300 NO Maximum Displacement 0.213738 0.001800 NO RMS Displacement 0.075941 0.001200 NO Predicted change in Energy=-5.267734D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022918 -0.437032 -0.134966 2 1 0 -0.080902 -1.198723 0.615640 3 1 0 1.002034 -0.306652 -0.555012 4 6 0 -1.003969 0.289100 -0.524141 5 1 0 -0.870464 1.036452 -1.286219 6 6 0 -2.394325 0.162864 0.050628 7 1 0 -3.116653 0.062725 -0.752388 8 1 0 -2.459087 -0.719694 0.674739 9 6 0 -2.735226 1.414824 0.889475 10 1 0 -1.986513 1.513141 1.669486 11 1 0 -2.645360 2.301802 0.263833 12 6 0 -4.104869 1.433232 1.527075 13 1 0 -4.295152 2.295652 2.142907 14 6 0 -5.047545 0.521016 1.412838 15 1 0 -4.934030 -0.353346 0.802275 16 1 0 -5.978719 0.614713 1.938475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074412 0.000000 3 H 1.073361 1.827284 0.000000 4 C 1.316519 2.089204 2.092826 0.000000 5 H 2.072359 3.039159 2.417611 1.075695 0.000000 6 C 2.497476 2.743189 3.481737 1.509763 2.207366 7 H 3.238499 3.560693 4.139924 2.137001 2.505690 8 H 2.625999 2.426670 3.696248 2.138305 3.074593 9 C 3.476522 3.735111 4.360863 2.502562 2.890353 10 H 3.331221 3.477953 4.146257 2.697345 3.195151 11 H 3.844472 4.353607 4.558292 2.714045 2.674701 12 C 4.826893 4.893895 5.782969 3.890001 4.305046 13 H 5.594818 5.683582 6.489293 4.687353 5.007291 14 C 5.387314 5.316068 6.415206 4.489564 4.999858 15 H 5.045469 4.929741 6.089439 4.197320 4.775554 16 H 6.436224 6.310522 7.469759 5.560453 6.055640 6 7 8 9 10 6 C 0.000000 7 H 1.084722 0.000000 8 H 1.082874 1.755353 0.000000 9 C 1.545083 2.160873 2.162991 0.000000 10 H 2.147151 3.040789 2.489659 1.085659 0.000000 11 H 2.164147 2.503655 3.054992 1.089144 1.741243 12 C 2.592236 2.837395 2.840803 1.510892 2.124641 13 H 3.541123 3.841556 3.823474 2.186394 2.483196 14 C 3.003909 2.937104 2.963826 2.533697 3.228018 15 H 2.698435 2.427541 2.505158 2.822901 3.594953 16 H 4.076275 3.966971 3.970576 3.501546 4.100883 11 12 13 14 15 11 H 0.000000 12 C 2.116686 0.000000 13 H 2.500553 1.076673 0.000000 14 C 3.203420 1.316748 2.061171 0.000000 15 H 3.546511 2.098739 3.036881 1.072466 0.000000 16 H 4.094139 2.085794 2.387833 1.073386 1.821940 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 -2.789356 -0.214269 -0.440632 2 1 0 -2.600416 -0.837838 -1.294930 3 1 0 -3.791333 0.153216 -0.326170 4 6 0 -1.839540 0.072393 0.424757 5 1 0 -2.062820 0.690228 1.276547 6 6 0 -0.410554 -0.397936 0.297576 7 1 0 -0.088430 -0.851838 1.228614 8 1 0 -0.333176 -1.142207 -0.485168 9 6 0 0.511780 0.796835 -0.032734 10 1 0 0.156992 1.253779 -0.951420 11 1 0 0.412428 1.553021 0.744791 12 6 0 1.980780 0.478291 -0.185578 13 1 0 2.590457 1.321686 -0.461625 14 6 0 2.560832 -0.693465 -0.029523 15 1 0 2.018954 -1.571732 0.262365 16 1 0 3.613693 -0.819408 -0.196200 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5314198 1.5415919 1.4618239 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4545040245 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690712299 A.U. after 13 cycles Convg = 0.2187D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000417804 0.000279283 -0.001064208 2 1 0.000759261 0.000001039 0.000329523 3 1 0.000061254 -0.000151676 0.000225026 4 6 0.000902509 -0.003295901 0.000358711 5 1 -0.000586091 0.001049599 0.000104535 6 6 -0.001003653 0.003234148 0.000104082 7 1 -0.000410621 -0.000332885 -0.000387479 8 1 -0.000007059 -0.000478209 0.000233444 9 6 -0.000537542 0.002581795 -0.001633159 10 1 -0.000014636 0.000297093 0.000645020 11 1 0.001248283 -0.001031272 -0.000140599 12 6 -0.001664603 -0.001710028 0.001585620 13 1 0.000734530 0.000063543 0.000611147 14 6 0.001436078 -0.000082332 -0.000333152 15 1 0.000121717 -0.001011501 0.000740634 16 1 -0.000621623 0.000587303 -0.001379146 ------------------------------------------------------------------- Cartesian Forces: Max 0.003295901 RMS 0.001079107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003862537 RMS 0.000932276 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 1.11D+00 RLast= 3.74D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00149 0.00238 0.00245 0.01275 0.01506 Eigenvalues --- 0.02675 0.02695 0.02852 0.03490 0.04207 Eigenvalues --- 0.04292 0.05250 0.05301 0.08789 0.09825 Eigenvalues --- 0.12570 0.13266 0.15225 0.15952 0.15971 Eigenvalues --- 0.16002 0.16029 0.16245 0.20482 0.21647 Eigenvalues --- 0.22136 0.24137 0.28226 0.28517 0.30663 Eigenvalues --- 0.36679 0.37170 0.37208 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37243 0.37318 0.37414 Eigenvalues --- 0.54347 0.569021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.18460147D-04. Quartic linear search produced a step of 0.40281. Iteration 1 RMS(Cart)= 0.06329152 RMS(Int)= 0.00196697 Iteration 2 RMS(Cart)= 0.00248981 RMS(Int)= 0.00002474 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00002465 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03034 0.00016 -0.00043 0.00062 0.00019 2.03053 R2 2.02836 -0.00005 -0.00003 -0.00018 -0.00021 2.02815 R3 2.48786 0.00009 -0.00145 0.00123 -0.00022 2.48764 R4 2.03277 0.00058 0.00017 0.00157 0.00174 2.03451 R5 2.85304 0.00050 -0.00228 0.00474 0.00246 2.85550 R6 2.04983 0.00059 0.00173 -0.00016 0.00157 2.05139 R7 2.04634 0.00052 -0.00005 0.00142 0.00137 2.04770 R8 2.91978 -0.00035 -0.00160 0.00128 -0.00032 2.91947 R9 2.05160 0.00048 0.00128 0.00045 0.00173 2.05333 R10 2.05818 -0.00066 0.00060 -0.00279 -0.00218 2.05600 R11 2.85517 0.00049 -0.00424 0.00727 0.00303 2.85820 R12 2.03462 0.00027 0.00035 0.00029 0.00064 2.03526 R13 2.48829 -0.00024 -0.00263 0.00224 -0.00039 2.48791 R14 2.02667 0.00042 0.00058 0.00029 0.00087 2.02754 R15 2.02841 -0.00008 -0.00014 -0.00009 -0.00023 2.02818 A1 2.03494 -0.00066 0.00079 -0.00468 -0.00392 2.03102 A2 2.12018 0.00079 -0.00084 0.00594 0.00507 2.12526 A3 2.12802 -0.00012 0.00005 -0.00114 -0.00112 2.12690 A4 2.08957 -0.00026 0.00096 -0.00234 -0.00142 2.08815 A5 2.16477 0.00221 0.00286 0.01002 0.01283 2.17759 A6 2.02873 -0.00195 -0.00360 -0.00795 -0.01160 2.01713 A7 1.91679 -0.00079 0.00376 -0.00813 -0.00437 1.91242 A8 1.92052 -0.00074 -0.00310 -0.00010 -0.00325 1.91727 A9 1.91997 0.00244 -0.00207 0.01848 0.01639 1.93636 A10 1.88767 0.00022 0.00082 -0.00564 -0.00484 1.88284 A11 1.90689 -0.00066 -0.00091 -0.00328 -0.00418 1.90270 A12 1.91165 -0.00052 0.00157 -0.00179 -0.00025 1.91140 A13 1.88734 0.00174 0.00241 0.00432 0.00673 1.89407 A14 1.90690 -0.00011 0.00095 -0.00649 -0.00551 1.90139 A15 2.02527 -0.00386 -0.00403 -0.00931 -0.01334 2.01194 A16 1.85674 -0.00059 0.00124 -0.00118 0.00003 1.85677 A17 1.89744 0.00060 -0.00133 0.00215 0.00082 1.89827 A18 1.88314 0.00242 0.00117 0.01105 0.01218 1.89532 A19 1.99473 0.00030 -0.00107 0.00308 0.00194 1.99667 A20 2.21922 -0.00173 -0.00201 -0.00473 -0.00681 2.21241 A21 2.06919 0.00143 0.00312 0.00186 0.00491 2.07410 A22 2.13936 0.00036 -0.00150 0.00289 0.00138 2.14075 A23 2.11543 0.00006 -0.00014 0.00128 0.00112 2.11655 A24 2.02838 -0.00042 0.00163 -0.00411 -0.00250 2.02588 D1 -3.12909 -0.00044 0.00053 -0.02186 -0.02133 3.13276 D2 0.02972 -0.00024 -0.00872 -0.00184 -0.01056 0.01916 D3 0.00246 -0.00004 0.00076 -0.00774 -0.00698 -0.00452 D4 -3.12192 0.00016 -0.00849 0.01229 0.00380 -3.11812 D5 -2.26293 0.00034 0.05222 0.02727 0.07948 -2.18345 D6 -0.18686 -0.00033 0.05366 0.01527 0.06893 -0.11793 D7 1.92084 0.00011 0.05226 0.02483 0.07710 1.99794 D8 0.89533 0.00052 0.04317 0.04662 0.08979 0.98511 D9 2.97140 -0.00014 0.04461 0.03462 0.07923 3.05063 D10 -1.20409 0.00030 0.04322 0.04418 0.08740 -1.11668 D11 -1.00906 -0.00036 -0.01506 -0.00810 -0.02317 -1.03224 D12 1.00493 -0.00017 -0.01181 -0.01059 -0.02242 0.98251 D13 3.13783 0.00017 -0.01240 -0.00782 -0.02020 3.11763 D14 -3.11445 -0.00049 -0.01783 -0.00750 -0.02533 -3.13979 D15 -1.10046 -0.00030 -0.01458 -0.00998 -0.02458 -1.12504 D16 1.03244 0.00004 -0.01517 -0.00722 -0.02236 1.01008 D17 1.10396 -0.00006 -0.01921 0.00233 -0.01688 1.08709 D18 3.11796 0.00013 -0.01596 -0.00015 -0.01613 3.10183 D19 -1.03233 0.00047 -0.01655 0.00261 -0.01391 -1.04623 D20 3.09310 0.00059 0.02522 0.05463 0.07990 -3.11018 D21 -0.03786 0.00032 0.03700 0.02954 0.06656 0.02870 D22 0.96215 0.00055 0.02597 0.05382 0.07979 1.04194 D23 -2.16881 0.00027 0.03774 0.02872 0.06645 -2.10237 D24 -1.04468 -0.00034 0.02458 0.04831 0.07287 -0.97182 D25 2.10754 -0.00062 0.03635 0.02321 0.05952 2.16707 D26 -0.03162 0.00110 -0.00146 0.02674 0.02528 -0.00635 D27 3.10364 0.00153 -0.00444 0.03973 0.03528 3.13892 D28 3.12100 0.00082 0.01072 0.00070 0.01143 3.13243 D29 -0.02692 0.00125 0.00773 0.01368 0.02143 -0.00549 Item Value Threshold Converged? Maximum Force 0.003863 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.163994 0.001800 NO RMS Displacement 0.063103 0.001200 NO Predicted change in Energy=-2.732126D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016203 -0.480604 -0.177882 2 1 0 -0.088283 -1.278254 0.534445 3 1 0 0.991535 -0.348373 -0.605800 4 6 0 -0.996535 0.294714 -0.503701 5 1 0 -0.851387 1.089244 -1.215572 6 6 0 -2.386867 0.186150 0.078115 7 1 0 -3.109533 0.077323 -0.724587 8 1 0 -2.454521 -0.692905 0.708090 9 6 0 -2.738932 1.442400 0.905548 10 1 0 -2.010120 1.544615 1.704943 11 1 0 -2.628878 2.322540 0.275500 12 6 0 -4.126237 1.450981 1.508004 13 1 0 -4.367750 2.346075 2.056125 14 6 0 -5.029130 0.496813 1.420624 15 1 0 -4.856818 -0.415866 0.883501 16 1 0 -5.990608 0.595219 1.887292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074511 0.000000 3 H 1.073253 1.825060 0.000000 4 C 1.316401 2.092103 2.091986 0.000000 5 H 2.072181 3.041370 2.415559 1.076618 0.000000 6 C 2.506958 2.763368 3.488130 1.511066 2.201568 7 H 3.221861 3.542697 4.124813 2.135605 2.522751 8 H 2.633343 2.443741 3.704094 2.137651 3.073527 9 C 3.530232 3.816493 4.405387 2.517760 2.861240 10 H 3.428195 3.610002 4.234722 2.732712 3.174812 11 H 3.880673 4.414453 4.584524 2.717311 2.627506 12 C 4.871657 4.970072 5.822150 3.896017 4.274735 13 H 5.674499 5.810775 6.562609 4.703816 4.964719 14 C 5.382002 5.324298 6.408521 4.472773 4.975343 15 H 4.987691 4.858444 6.035380 4.163057 4.766019 16 H 6.442369 6.338575 7.473700 5.545081 6.023572 6 7 8 9 10 6 C 0.000000 7 H 1.085550 0.000000 8 H 1.083597 1.753526 0.000000 9 C 1.544914 2.158268 2.163194 0.000000 10 H 2.152658 3.043726 2.489519 1.086576 0.000000 11 H 2.159096 2.504437 3.051302 1.087989 1.741073 12 C 2.582593 2.811598 2.833856 1.512495 2.127324 13 H 3.535774 3.802986 3.835758 2.189407 2.514774 14 C 2.980000 2.909082 2.924337 2.530700 3.208294 15 H 2.666783 2.425322 2.424572 2.817637 3.552738 16 H 4.053074 3.923101 3.943817 3.500704 4.096205 11 12 13 14 15 11 H 0.000000 12 C 2.126210 0.000000 13 H 2.488947 1.077014 0.000000 14 C 3.225802 1.316543 2.064232 0.000000 15 H 3.582213 2.099730 3.040156 1.072928 0.000000 16 H 4.108862 2.086160 2.393255 1.073267 1.820815 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 -2.812119 -0.267149 -0.396339 2 1 0 -2.650249 -0.978126 -1.185569 3 1 0 -3.810503 0.113400 -0.294939 4 6 0 -1.837089 0.119034 0.399331 5 1 0 -2.035866 0.839649 1.174126 6 6 0 -0.404553 -0.350855 0.297531 7 1 0 -0.087859 -0.761475 1.251216 8 1 0 -0.326766 -1.136137 -0.445075 9 6 0 0.533464 0.815669 -0.084709 10 1 0 0.208393 1.221584 -1.038758 11 1 0 0.418068 1.615046 0.644263 12 6 0 2.000243 0.459640 -0.181891 13 1 0 2.644701 1.289302 -0.419155 14 6 0 2.535661 -0.730083 -0.005332 15 1 0 1.952727 -1.596547 0.240844 16 1 0 3.593708 -0.884228 -0.098496 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5081146 1.5416070 1.4511992 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3085508692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690947367 A.U. after 11 cycles Convg = 0.3968D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000569784 0.000441748 0.000285173 2 1 0.000050155 -0.000208407 -0.000113287 3 1 -0.000018416 -0.000183495 -0.000249754 4 6 -0.000006664 0.000429734 0.001212924 5 1 -0.000213459 -0.000058375 -0.000471292 6 6 0.000075093 -0.000108360 0.000246089 7 1 -0.000142290 0.000097759 -0.000217436 8 1 0.000167358 -0.000272547 -0.000011398 9 6 0.001123469 0.000117036 -0.000678294 10 1 0.000071335 0.000069589 0.000061950 11 1 -0.000275336 -0.000081495 0.000231526 12 6 -0.000820026 0.000133235 -0.000482800 13 1 0.000411284 -0.000264944 0.000337439 14 6 0.000392993 -0.000073529 -0.000547330 15 1 -0.000182613 -0.000069245 0.000426119 16 1 -0.000063098 0.000031294 -0.000029629 ------------------------------------------------------------------- Cartesian Forces: Max 0.001212924 RMS 0.000376054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000922902 RMS 0.000248378 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 8.60D-01 RLast= 2.79D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00179 0.00237 0.00250 0.01291 0.01550 Eigenvalues --- 0.02650 0.02717 0.02856 0.03422 0.04100 Eigenvalues --- 0.04195 0.05262 0.05336 0.08915 0.09761 Eigenvalues --- 0.12633 0.13442 0.15069 0.15908 0.15978 Eigenvalues --- 0.16003 0.16038 0.16127 0.20295 0.21790 Eigenvalues --- 0.22124 0.23360 0.28362 0.28535 0.30516 Eigenvalues --- 0.36605 0.37156 0.37171 0.37230 0.37230 Eigenvalues --- 0.37233 0.37239 0.37261 0.37312 0.37382 Eigenvalues --- 0.54376 0.569521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.72197473D-05. Quartic linear search produced a step of -0.08975. Iteration 1 RMS(Cart)= 0.01846337 RMS(Int)= 0.00017230 Iteration 2 RMS(Cart)= 0.00020441 RMS(Int)= 0.00001109 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03053 0.00007 -0.00002 0.00030 0.00029 2.03082 R2 2.02815 0.00006 0.00002 0.00010 0.00011 2.02827 R3 2.48764 -0.00046 0.00002 -0.00079 -0.00077 2.48687 R4 2.03451 0.00024 -0.00016 0.00091 0.00075 2.03527 R5 2.85550 -0.00092 -0.00022 -0.00236 -0.00258 2.85292 R6 2.05139 0.00025 -0.00014 0.00075 0.00061 2.05200 R7 2.04770 0.00020 -0.00012 0.00076 0.00064 2.04834 R8 2.91947 -0.00063 0.00003 -0.00213 -0.00210 2.91736 R9 2.05333 0.00010 -0.00016 0.00044 0.00028 2.05361 R10 2.05600 -0.00023 0.00020 -0.00103 -0.00083 2.05517 R11 2.85820 0.00012 -0.00027 0.00127 0.00099 2.85919 R12 2.03526 -0.00014 -0.00006 -0.00027 -0.00033 2.03493 R13 2.48791 -0.00001 0.00003 0.00010 0.00013 2.48804 R14 2.02754 -0.00018 -0.00008 -0.00034 -0.00042 2.02713 R15 2.02818 0.00005 0.00002 0.00007 0.00009 2.02827 A1 2.03102 -0.00007 0.00035 -0.00111 -0.00077 2.03025 A2 2.12526 0.00015 -0.00046 0.00183 0.00136 2.12662 A3 2.12690 -0.00007 0.00010 -0.00069 -0.00061 2.12630 A4 2.08815 0.00022 0.00013 0.00111 0.00120 2.08935 A5 2.17759 -0.00015 -0.00115 0.00127 0.00007 2.17766 A6 2.01713 -0.00006 0.00104 -0.00198 -0.00099 2.01614 A7 1.91242 0.00014 0.00039 -0.00199 -0.00160 1.91081 A8 1.91727 0.00003 0.00029 -0.00014 0.00016 1.91743 A9 1.93636 -0.00054 -0.00147 0.00041 -0.00106 1.93530 A10 1.88284 -0.00004 0.00043 0.00030 0.00074 1.88357 A11 1.90270 0.00007 0.00038 -0.00104 -0.00067 1.90203 A12 1.91140 0.00035 0.00002 0.00245 0.00248 1.91388 A13 1.89407 0.00012 -0.00060 0.00222 0.00162 1.89569 A14 1.90139 0.00042 0.00049 0.00096 0.00144 1.90283 A15 2.01194 -0.00059 0.00120 -0.00556 -0.00436 2.00758 A16 1.85677 -0.00008 0.00000 0.00064 0.00064 1.85741 A17 1.89827 0.00026 -0.00007 0.00172 0.00164 1.89991 A18 1.89532 -0.00010 -0.00109 0.00046 -0.00063 1.89469 A19 1.99667 -0.00028 -0.00017 -0.00091 -0.00109 1.99558 A20 2.21241 0.00014 0.00061 -0.00081 -0.00021 2.21220 A21 2.07410 0.00014 -0.00044 0.00174 0.00129 2.07539 A22 2.14075 0.00040 -0.00012 0.00264 0.00251 2.14326 A23 2.11655 -0.00020 -0.00010 -0.00098 -0.00109 2.11546 A24 2.02588 -0.00020 0.00022 -0.00164 -0.00142 2.02446 D1 3.13276 0.00034 0.00191 0.01256 0.01448 -3.13594 D2 0.01916 0.00001 0.00095 -0.00540 -0.00446 0.01470 D3 -0.00452 -0.00010 0.00063 0.00120 0.00183 -0.00268 D4 -3.11812 -0.00043 -0.00034 -0.01676 -0.01711 -3.13523 D5 -2.18345 0.00006 -0.00713 0.00127 -0.00587 -2.18931 D6 -0.11793 0.00012 -0.00619 0.00035 -0.00584 -0.12377 D7 1.99794 0.00023 -0.00692 0.00361 -0.00332 1.99462 D8 0.98511 -0.00026 -0.00806 -0.01608 -0.02413 0.96099 D9 3.05063 -0.00020 -0.00711 -0.01699 -0.02410 3.02653 D10 -1.11668 -0.00009 -0.00784 -0.01374 -0.02158 -1.13826 D11 -1.03224 -0.00010 0.00208 -0.01300 -0.01092 -1.04316 D12 0.98251 0.00009 0.00201 -0.01053 -0.00852 0.97399 D13 3.11763 -0.00012 0.00181 -0.01310 -0.01129 3.10634 D14 -3.13979 0.00002 0.00227 -0.01011 -0.00783 3.13557 D15 -1.12504 0.00022 0.00221 -0.00764 -0.00543 -1.13047 D16 1.01008 0.00000 0.00201 -0.01020 -0.00820 1.00188 D17 1.08709 -0.00017 0.00151 -0.01128 -0.00976 1.07732 D18 3.10183 0.00002 0.00145 -0.00881 -0.00736 3.09447 D19 -1.04623 -0.00020 0.00125 -0.01137 -0.01013 -1.05636 D20 -3.11018 -0.00020 -0.00717 -0.02466 -0.03183 3.14117 D21 0.02870 -0.00002 -0.00597 -0.01776 -0.02374 0.00496 D22 1.04194 -0.00014 -0.00716 -0.02502 -0.03217 1.00976 D23 -2.10237 0.00003 -0.00596 -0.01811 -0.02408 -2.12645 D24 -0.97182 -0.00014 -0.00654 -0.02694 -0.03347 -1.00529 D25 2.16707 0.00003 -0.00534 -0.02003 -0.02537 2.14169 D26 -0.00635 0.00018 -0.00227 0.00824 0.00596 -0.00038 D27 3.13892 -0.00004 -0.00317 0.00366 0.00049 3.13941 D28 3.13243 0.00036 -0.00103 0.01541 0.01439 -3.13637 D29 -0.00549 0.00014 -0.00192 0.01083 0.00891 0.00342 Item Value Threshold Converged? Maximum Force 0.000923 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.056061 0.001800 NO RMS Displacement 0.018456 0.001200 NO Predicted change in Energy=-3.102658D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018921 -0.472220 -0.176893 2 1 0 -0.072622 -1.261478 0.546703 3 1 0 0.986046 -0.347451 -0.625339 4 6 0 -1.000875 0.293325 -0.502153 5 1 0 -0.871784 1.071204 -1.235776 6 6 0 -2.384758 0.181812 0.090827 7 1 0 -3.112389 0.066768 -0.706941 8 1 0 -2.443976 -0.695052 0.725268 9 6 0 -2.734834 1.441449 0.911856 10 1 0 -2.006983 1.547452 1.711834 11 1 0 -2.625770 2.318931 0.278698 12 6 0 -4.124287 1.449419 1.510679 13 1 0 -4.356581 2.332649 2.081233 14 6 0 -5.034135 0.503930 1.402540 15 1 0 -4.867686 -0.402669 0.853835 16 1 0 -5.996149 0.602005 1.868276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074663 0.000000 3 H 1.073313 1.824803 0.000000 4 C 1.315993 2.092646 2.091321 0.000000 5 H 2.072860 3.042581 2.415936 1.077016 0.000000 6 C 2.505416 2.763492 3.486450 1.509700 2.199997 7 H 3.221267 3.546272 4.120122 2.133484 2.511746 8 H 2.632378 2.444595 3.702704 2.136818 3.071994 9 C 3.525717 3.811369 4.405461 2.514802 2.867118 10 H 3.427923 3.604077 4.243967 2.736207 3.194354 11 H 3.872013 4.405647 4.579530 2.711659 2.631904 12 C 4.868960 4.969327 5.822956 3.891497 4.273739 13 H 5.666696 5.798693 6.561412 4.700371 4.973691 14 C 5.383387 5.335329 6.409346 4.465355 4.960613 15 H 4.994614 4.881037 6.037978 4.156361 4.744050 16 H 6.443426 6.348803 7.474665 5.537777 6.009526 6 7 8 9 10 6 C 0.000000 7 H 1.085871 0.000000 8 H 1.083934 1.754528 0.000000 9 C 1.543803 2.157035 2.164267 0.000000 10 H 2.152986 3.043817 2.488594 1.086724 0.000000 11 H 2.158856 2.506096 3.052305 1.087547 1.741252 12 C 2.578520 2.802411 2.835326 1.513021 2.129096 13 H 3.532124 3.802124 3.829317 2.189004 2.504716 14 C 2.973810 2.886890 2.933459 2.531106 3.216870 15 H 2.662466 2.395300 2.444665 2.820141 3.566897 16 H 4.046977 3.903113 3.950539 3.500797 4.102656 11 12 13 14 15 11 H 0.000000 12 C 2.125884 0.000000 13 H 2.499005 1.076841 0.000000 14 C 3.218302 1.316612 2.064925 0.000000 15 H 3.572684 2.101027 3.041331 1.072709 0.000000 16 H 4.102931 2.085630 2.393462 1.073312 1.819859 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 -2.812927 -0.252580 -0.396266 2 1 0 -2.657317 -0.934176 -1.212424 3 1 0 -3.813515 0.113212 -0.265803 4 6 0 -1.832656 0.106746 0.404852 5 1 0 -2.028395 0.788194 1.215579 6 6 0 -0.402398 -0.359656 0.278264 7 1 0 -0.079175 -0.795915 1.218648 8 1 0 -0.330821 -1.124616 -0.486345 9 6 0 0.531103 0.817766 -0.076110 10 1 0 0.206255 1.245860 -1.020662 11 1 0 0.415625 1.599141 0.671471 12 6 0 1.998290 0.462783 -0.178966 13 1 0 2.639153 1.291870 -0.426953 14 6 0 2.535175 -0.726567 -0.003848 15 1 0 1.955484 -1.595636 0.239836 16 1 0 3.593183 -0.878885 -0.100899 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5531707 1.5430551 1.4532126 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4033531438 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690964160 A.U. after 10 cycles Convg = 0.7934D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012071 -0.000229463 -0.000254126 2 1 0.000002903 0.000143030 0.000087840 3 1 0.000122070 0.000129484 0.000170690 4 6 -0.000236235 -0.000304635 -0.000494350 5 1 0.000117192 0.000120575 0.000241351 6 6 0.000245641 0.000102194 0.000146508 7 1 0.000106164 -0.000017967 -0.000057672 8 1 -0.000062474 0.000122235 0.000039851 9 6 0.000079736 -0.000368432 -0.000013888 10 1 -0.000119587 -0.000017811 -0.000060597 11 1 -0.000144554 0.000133735 -0.000004034 12 6 -0.000000217 -0.000106290 0.000285939 13 1 -0.000120333 0.000052171 -0.000158530 14 6 0.000174098 0.000122083 0.000057939 15 1 -0.000100021 0.000106696 -0.000039471 16 1 -0.000052311 0.000012396 0.000052549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494350 RMS 0.000159780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000666194 RMS 0.000138432 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 Trust test= 5.41D-01 RLast= 9.12D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00177 0.00240 0.00255 0.01341 0.01722 Eigenvalues --- 0.02647 0.02755 0.03312 0.03386 0.04079 Eigenvalues --- 0.04200 0.05276 0.05331 0.08905 0.09686 Eigenvalues --- 0.12784 0.13406 0.14864 0.15882 0.15954 Eigenvalues --- 0.16008 0.16019 0.16121 0.20643 0.21722 Eigenvalues --- 0.22114 0.24511 0.28168 0.28422 0.31516 Eigenvalues --- 0.36612 0.37122 0.37167 0.37230 0.37230 Eigenvalues --- 0.37233 0.37245 0.37255 0.37321 0.37494 Eigenvalues --- 0.54396 0.567871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.88137320D-06. Quartic linear search produced a step of -0.31325. Iteration 1 RMS(Cart)= 0.00576242 RMS(Int)= 0.00002194 Iteration 2 RMS(Cart)= 0.00002407 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03082 -0.00005 -0.00009 0.00001 -0.00008 2.03074 R2 2.02827 0.00005 -0.00004 0.00015 0.00011 2.02838 R3 2.48687 0.00006 0.00024 -0.00016 0.00009 2.48695 R4 2.03527 -0.00006 -0.00024 0.00013 -0.00011 2.03516 R5 2.85292 0.00008 0.00081 -0.00104 -0.00023 2.85269 R6 2.05200 -0.00003 -0.00019 0.00024 0.00005 2.05205 R7 2.04834 -0.00007 -0.00020 0.00006 -0.00013 2.04820 R8 2.91736 0.00007 0.00066 -0.00070 -0.00004 2.91733 R9 2.05361 -0.00013 -0.00009 -0.00010 -0.00019 2.05342 R10 2.05517 0.00010 0.00026 -0.00004 0.00022 2.05538 R11 2.85919 0.00017 -0.00031 0.00022 -0.00009 2.85911 R12 2.03493 -0.00002 0.00010 -0.00013 -0.00003 2.03491 R13 2.48804 -0.00019 -0.00004 -0.00028 -0.00032 2.48771 R14 2.02713 -0.00009 0.00013 -0.00028 -0.00015 2.02698 R15 2.02827 0.00007 -0.00003 0.00016 0.00013 2.02840 A1 2.03025 0.00000 0.00024 -0.00024 0.00000 2.03025 A2 2.12662 -0.00008 -0.00043 0.00004 -0.00038 2.12623 A3 2.12630 0.00008 0.00019 0.00022 0.00041 2.12671 A4 2.08935 -0.00005 -0.00037 0.00029 -0.00007 2.08928 A5 2.17766 -0.00001 -0.00002 -0.00025 -0.00026 2.17740 A6 2.01614 0.00006 0.00031 -0.00007 0.00025 2.01639 A7 1.91081 -0.00009 0.00050 -0.00051 -0.00001 1.91081 A8 1.91743 0.00006 -0.00005 0.00029 0.00024 1.91767 A9 1.93530 0.00006 0.00033 -0.00095 -0.00062 1.93468 A10 1.88357 0.00003 -0.00023 0.00058 0.00035 1.88392 A11 1.90203 0.00007 0.00021 0.00026 0.00047 1.90250 A12 1.91388 -0.00011 -0.00078 0.00037 -0.00041 1.91347 A13 1.89569 -0.00017 -0.00051 0.00024 -0.00027 1.89542 A14 1.90283 -0.00008 -0.00045 0.00094 0.00049 1.90332 A15 2.00758 0.00067 0.00137 0.00066 0.00203 2.00961 A16 1.85741 0.00010 -0.00020 0.00021 0.00001 1.85742 A17 1.89991 -0.00024 -0.00052 -0.00016 -0.00067 1.89924 A18 1.89469 -0.00031 0.00020 -0.00192 -0.00172 1.89297 A19 1.99558 -0.00009 0.00034 -0.00078 -0.00044 1.99514 A20 2.21220 0.00031 0.00007 0.00090 0.00097 2.21318 A21 2.07539 -0.00021 -0.00040 -0.00012 -0.00052 2.07487 A22 2.14326 0.00008 -0.00079 0.00119 0.00041 2.14367 A23 2.11546 -0.00006 0.00034 -0.00064 -0.00029 2.11517 A24 2.02446 -0.00002 0.00045 -0.00056 -0.00011 2.02435 D1 -3.13594 -0.00024 -0.00454 -0.00247 -0.00701 3.14023 D2 0.01470 -0.00003 0.00140 -0.00004 0.00136 0.01605 D3 -0.00268 0.00010 -0.00057 0.00056 -0.00001 -0.00270 D4 -3.13523 0.00031 0.00536 0.00299 0.00836 -3.12687 D5 -2.18931 -0.00006 0.00184 0.00076 0.00260 -2.18672 D6 -0.12377 -0.00005 0.00183 0.00133 0.00316 -0.12061 D7 1.99462 -0.00012 0.00104 0.00137 0.00241 1.99703 D8 0.96099 0.00014 0.00756 0.00310 0.01065 0.97164 D9 3.02653 0.00015 0.00755 0.00367 0.01122 3.03775 D10 -1.13826 0.00008 0.00676 0.00370 0.01046 -1.12780 D11 -1.04316 0.00001 0.00342 0.00145 0.00487 -1.03828 D12 0.97399 0.00000 0.00267 0.00234 0.00500 0.97899 D13 3.10634 0.00000 0.00354 0.00101 0.00455 3.11089 D14 3.13557 0.00005 0.00245 0.00251 0.00496 3.14053 D15 -1.13047 0.00003 0.00170 0.00339 0.00509 -1.12538 D16 1.00188 0.00003 0.00257 0.00207 0.00464 1.00652 D17 1.07732 0.00004 0.00306 0.00144 0.00450 1.08182 D18 3.09447 0.00003 0.00231 0.00232 0.00463 3.09910 D19 -1.05636 0.00003 0.00317 0.00100 0.00418 -1.05219 D20 3.14117 0.00003 0.00997 -0.00581 0.00416 -3.13786 D21 0.00496 -0.00005 0.00744 -0.00524 0.00220 0.00716 D22 1.00976 -0.00003 0.01008 -0.00647 0.00361 1.01337 D23 -2.12645 -0.00011 0.00754 -0.00590 0.00165 -2.12480 D24 -1.00529 0.00015 0.01048 -0.00560 0.00488 -1.00040 D25 2.14169 0.00007 0.00795 -0.00503 0.00292 2.14461 D26 -0.00038 -0.00005 -0.00187 0.00108 -0.00079 -0.00118 D27 3.13941 0.00003 -0.00015 0.00013 -0.00003 3.13938 D28 -3.13637 -0.00014 -0.00451 0.00167 -0.00283 -3.13921 D29 0.00342 -0.00006 -0.00279 0.00072 -0.00207 0.00135 Item Value Threshold Converged? Maximum Force 0.000666 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.015831 0.001800 NO RMS Displacement 0.005763 0.001200 NO Predicted change in Energy=-6.380094D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018329 -0.474536 -0.177229 2 1 0 -0.076794 -1.266779 0.542569 3 1 0 0.988859 -0.344993 -0.617025 4 6 0 -0.999664 0.293482 -0.502493 5 1 0 -0.865677 1.078593 -1.227399 6 6 0 -2.384963 0.181501 0.086767 7 1 0 -3.110570 0.067394 -0.713012 8 1 0 -2.445982 -0.695610 0.720574 9 6 0 -2.736044 1.440534 0.908256 10 1 0 -2.006978 1.547747 1.706831 11 1 0 -2.629977 2.318551 0.275131 12 6 0 -4.124064 1.448873 1.510269 13 1 0 -4.356101 2.334460 2.077233 14 6 0 -5.033969 0.503069 1.407578 15 1 0 -4.869584 -0.404968 0.860784 16 1 0 -5.994681 0.602754 1.875812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074620 0.000000 3 H 1.073374 1.824820 0.000000 4 C 1.316039 2.092430 2.091648 0.000000 5 H 2.072808 3.042351 2.416290 1.076958 0.000000 6 C 2.505173 2.762774 3.486431 1.509577 2.200008 7 H 3.220367 3.544052 4.121238 2.133392 2.515286 8 H 2.632063 2.443558 3.702734 2.136828 3.072419 9 C 3.525953 3.812465 4.403351 2.514152 2.861869 10 H 3.426541 3.605923 4.237666 2.732943 3.183139 11 H 3.875498 4.409633 4.581090 2.713581 2.628278 12 C 4.868940 4.969065 5.821110 3.892046 4.271887 13 H 5.666454 5.799706 6.557980 4.699601 4.967982 14 C 5.384518 5.334247 6.410358 4.468547 4.964774 15 H 4.997400 4.880043 6.042258 4.162048 4.753181 16 H 6.444519 6.347762 7.475446 5.540955 6.013570 6 7 8 9 10 6 C 0.000000 7 H 1.085897 0.000000 8 H 1.083863 1.754714 0.000000 9 C 1.543783 2.157381 2.163902 0.000000 10 H 2.152698 3.043847 2.489594 1.086625 0.000000 11 H 2.159281 2.505016 3.052448 1.087663 1.741273 12 C 2.580128 2.806890 2.835204 1.512974 2.128490 13 H 3.533068 3.804786 3.830196 2.188651 2.504894 14 C 2.977445 2.895889 2.933680 2.531525 3.216144 15 H 2.667657 2.407092 2.444991 2.821370 3.566989 16 H 4.050704 3.912380 3.951403 3.500965 4.101627 11 12 13 14 15 11 H 0.000000 12 C 2.124666 0.000000 13 H 2.495462 1.076826 0.000000 14 C 3.218321 1.316441 2.064446 0.000000 15 H 3.574407 2.101037 3.041033 1.072631 0.000000 16 H 4.102118 2.085364 2.392555 1.073382 1.819788 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 -2.812708 -0.256558 -0.396270 2 1 0 -2.655752 -0.946868 -1.204753 3 1 0 -3.811964 0.116512 -0.276119 4 6 0 -1.833739 0.109924 0.403272 5 1 0 -2.029099 0.805058 1.202311 6 6 0 -0.403674 -0.358463 0.283482 7 1 0 -0.083131 -0.788437 1.227700 8 1 0 -0.330493 -1.128349 -0.475912 9 6 0 0.530874 0.816236 -0.077028 10 1 0 0.205074 1.240652 -1.022798 11 1 0 0.417932 1.601145 0.667400 12 6 0 1.998108 0.461897 -0.180753 13 1 0 2.638075 1.291531 -0.429155 14 6 0 2.536943 -0.726165 -0.004171 15 1 0 1.959365 -1.595702 0.242498 16 1 0 3.595161 -0.876767 -0.102367 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5502136 1.5423572 1.4525335 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3845158057 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690970228 A.U. after 9 cycles Convg = 0.6347D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072145 0.000066447 0.000039129 2 1 -0.000019850 -0.000017789 -0.000036864 3 1 -0.000008999 -0.000031733 -0.000029633 4 6 0.000099048 0.000024297 0.000019855 5 1 0.000012222 -0.000043068 -0.000018603 6 6 -0.000058146 0.000032270 -0.000016162 7 1 -0.000009893 -0.000020142 0.000022014 8 1 -0.000040791 0.000030878 -0.000000462 9 6 0.000053648 -0.000057978 -0.000031774 10 1 -0.000040770 0.000001501 -0.000011965 11 1 0.000004348 0.000024104 -0.000032000 12 6 0.000003324 -0.000055763 0.000138055 13 1 -0.000029333 0.000024138 -0.000036152 14 6 -0.000003894 0.000007139 0.000031454 15 1 -0.000001842 0.000011241 -0.000034764 16 1 -0.000031217 0.000004459 -0.000002128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138055 RMS 0.000039693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000151898 RMS 0.000032279 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 Trust test= 9.51D-01 RLast= 2.81D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00180 0.00228 0.00254 0.01408 0.01699 Eigenvalues --- 0.02665 0.02837 0.03334 0.03810 0.04089 Eigenvalues --- 0.04230 0.05275 0.05365 0.08915 0.09622 Eigenvalues --- 0.12700 0.13464 0.14934 0.15925 0.15961 Eigenvalues --- 0.15986 0.16016 0.16112 0.20805 0.21667 Eigenvalues --- 0.22130 0.24319 0.28176 0.28619 0.30331 Eigenvalues --- 0.36619 0.37119 0.37166 0.37181 0.37230 Eigenvalues --- 0.37233 0.37242 0.37254 0.37337 0.37403 Eigenvalues --- 0.54395 0.567291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.71938668D-07. Quartic linear search produced a step of -0.04469. Iteration 1 RMS(Cart)= 0.00138119 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03074 -0.00001 0.00000 -0.00003 -0.00002 2.03071 R2 2.02838 0.00000 -0.00001 0.00002 0.00001 2.02839 R3 2.48695 0.00002 0.00000 0.00011 0.00010 2.48706 R4 2.03516 -0.00002 0.00000 -0.00006 -0.00006 2.03510 R5 2.85269 0.00015 0.00001 0.00049 0.00050 2.85319 R6 2.05205 -0.00001 0.00000 -0.00003 -0.00003 2.05201 R7 2.04820 -0.00002 0.00001 -0.00008 -0.00007 2.04813 R8 2.91733 -0.00001 0.00000 -0.00006 -0.00006 2.91727 R9 2.05342 -0.00004 0.00001 -0.00015 -0.00014 2.05328 R10 2.05538 0.00004 -0.00001 0.00008 0.00007 2.05546 R11 2.85911 0.00010 0.00000 0.00029 0.00029 2.85940 R12 2.03491 0.00001 0.00000 0.00000 0.00001 2.03491 R13 2.48771 0.00001 0.00001 0.00001 0.00002 2.48773 R14 2.02698 0.00001 0.00001 0.00000 0.00001 2.02699 R15 2.02840 0.00003 -0.00001 0.00009 0.00008 2.02848 A1 2.03025 0.00000 0.00000 -0.00002 -0.00002 2.03023 A2 2.12623 -0.00002 0.00002 -0.00011 -0.00009 2.12614 A3 2.12671 0.00001 -0.00002 0.00013 0.00011 2.12682 A4 2.08928 -0.00005 0.00000 -0.00024 -0.00024 2.08904 A5 2.17740 0.00005 0.00001 0.00012 0.00014 2.17754 A6 2.01639 0.00000 -0.00001 0.00014 0.00012 2.01651 A7 1.91081 0.00000 0.00000 0.00020 0.00020 1.91101 A8 1.91767 0.00001 -0.00001 0.00019 0.00018 1.91785 A9 1.93468 0.00005 0.00003 0.00022 0.00025 1.93494 A10 1.88392 -0.00001 -0.00002 -0.00026 -0.00028 1.88365 A11 1.90250 -0.00001 -0.00002 0.00011 0.00009 1.90259 A12 1.91347 -0.00005 0.00002 -0.00048 -0.00047 1.91300 A13 1.89542 0.00000 0.00001 0.00001 0.00002 1.89544 A14 1.90332 -0.00002 -0.00002 0.00005 0.00003 1.90335 A15 2.00961 0.00005 -0.00009 0.00032 0.00023 2.00983 A16 1.85742 0.00001 0.00000 0.00007 0.00007 1.85748 A17 1.89924 -0.00004 0.00003 -0.00030 -0.00027 1.89897 A18 1.89297 0.00000 0.00008 -0.00016 -0.00009 1.89289 A19 1.99514 0.00000 0.00002 0.00003 0.00005 1.99519 A20 2.21318 0.00003 -0.00004 0.00010 0.00006 2.21323 A21 2.07487 -0.00002 0.00002 -0.00013 -0.00010 2.07476 A22 2.14367 -0.00002 -0.00002 0.00000 -0.00002 2.14365 A23 2.11517 0.00001 0.00001 0.00003 0.00004 2.11521 A24 2.02435 0.00000 0.00001 -0.00002 -0.00002 2.02433 D1 3.14023 0.00005 0.00031 0.00147 0.00179 -3.14117 D2 0.01605 0.00002 -0.00006 0.00029 0.00023 0.01628 D3 -0.00270 -0.00002 0.00000 -0.00020 -0.00020 -0.00289 D4 -3.12687 -0.00005 -0.00037 -0.00139 -0.00176 -3.12863 D5 -2.18672 0.00002 -0.00012 0.00178 0.00167 -2.18505 D6 -0.12061 0.00002 -0.00014 0.00171 0.00156 -0.11904 D7 1.99703 0.00000 -0.00011 0.00137 0.00127 1.99830 D8 0.97164 -0.00001 -0.00048 0.00064 0.00017 0.97181 D9 3.03775 -0.00001 -0.00050 0.00056 0.00006 3.03781 D10 -1.12780 -0.00003 -0.00047 0.00023 -0.00024 -1.12803 D11 -1.03828 0.00000 -0.00022 0.00255 0.00233 -1.03596 D12 0.97899 0.00000 -0.00022 0.00266 0.00244 0.98143 D13 3.11089 0.00002 -0.00020 0.00271 0.00250 3.11340 D14 3.14053 -0.00002 -0.00022 0.00208 0.00186 -3.14080 D15 -1.12538 -0.00002 -0.00023 0.00220 0.00197 -1.12341 D16 1.00652 0.00000 -0.00021 0.00224 0.00204 1.00856 D17 1.08182 0.00002 -0.00020 0.00261 0.00241 1.08423 D18 3.09910 0.00002 -0.00021 0.00273 0.00252 3.10162 D19 -1.05219 0.00003 -0.00019 0.00277 0.00259 -1.04960 D20 -3.13786 0.00001 -0.00019 0.00050 0.00031 -3.13755 D21 0.00716 -0.00002 -0.00010 -0.00192 -0.00202 0.00514 D22 1.01337 0.00001 -0.00016 0.00049 0.00033 1.01371 D23 -2.12480 -0.00003 -0.00007 -0.00193 -0.00200 -2.12680 D24 -1.00040 0.00002 -0.00022 0.00066 0.00044 -0.99996 D25 2.14461 -0.00002 -0.00013 -0.00176 -0.00189 2.14272 D26 -0.00118 -0.00001 0.00004 0.00018 0.00022 -0.00096 D27 3.13938 0.00003 0.00000 0.00143 0.00143 3.14081 D28 -3.13921 -0.00005 0.00013 -0.00234 -0.00221 -3.14142 D29 0.00135 -0.00001 0.00009 -0.00109 -0.00100 0.00035 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.004321 0.001800 NO RMS Displacement 0.001381 0.001200 NO Predicted change in Energy=-4.494059D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018658 -0.475122 -0.176770 2 1 0 -0.077602 -1.268274 0.541858 3 1 0 0.989221 -0.346772 -0.616860 4 6 0 -0.998668 0.293968 -0.501810 5 1 0 -0.863803 1.078855 -1.226751 6 6 0 -2.384747 0.182292 0.086358 7 1 0 -3.109801 0.067952 -0.713864 8 1 0 -2.446622 -0.694573 0.720358 9 6 0 -2.736573 1.441220 0.907627 10 1 0 -2.006956 1.549659 1.705432 11 1 0 -2.632263 2.319139 0.274009 12 6 0 -4.124036 1.448344 1.511325 13 1 0 -4.356551 2.334095 2.077841 14 6 0 -5.033826 0.502430 1.408493 15 1 0 -4.869767 -0.404940 0.860485 16 1 0 -5.994527 0.601798 1.876914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074608 0.000000 3 H 1.073380 1.824803 0.000000 4 C 1.316094 2.092416 2.091767 0.000000 5 H 2.072690 3.042220 2.416212 1.076929 0.000000 6 C 2.505551 2.763066 3.486844 1.509844 2.200307 7 H 3.220350 3.543524 4.121090 2.133760 2.515847 8 H 2.632603 2.444023 3.703260 2.137166 3.072718 9 C 3.526979 3.813826 4.404829 2.514561 2.862542 10 H 3.427175 3.607915 4.238698 2.732274 3.182161 11 H 3.877948 4.412207 4.584308 2.715114 2.630216 12 C 4.869425 4.969256 5.822114 3.892714 4.273488 13 H 5.667224 5.800492 6.559401 4.700223 4.969431 14 C 5.384817 5.333910 6.410951 4.469363 4.966474 15 H 4.997752 4.879724 6.042654 4.162899 4.754571 16 H 6.444825 6.347405 7.476057 5.541813 6.015368 6 7 8 9 10 6 C 0.000000 7 H 1.085879 0.000000 8 H 1.083825 1.754492 0.000000 9 C 1.543751 2.157406 2.163505 0.000000 10 H 2.152631 3.043800 2.490031 1.086551 0.000000 11 H 2.159304 2.504352 3.052238 1.087702 1.741288 12 C 2.580416 2.808135 2.833980 1.513127 2.128373 13 H 3.533310 3.805708 3.829285 2.188825 2.504921 14 C 2.977944 2.897420 2.932571 2.531711 3.216645 15 H 2.668228 2.408253 2.444413 2.821532 3.567924 16 H 4.051246 3.913920 3.950422 3.501201 4.102264 11 12 13 14 15 11 H 0.000000 12 C 2.124764 0.000000 13 H 2.495436 1.076829 0.000000 14 C 3.217917 1.316452 2.064395 0.000000 15 H 3.573651 2.101040 3.040997 1.072636 0.000000 16 H 4.101632 2.085434 2.392528 1.073424 1.819817 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 -2.812918 -0.257567 -0.396580 2 1 0 -2.655537 -0.950119 -1.203045 3 1 0 -3.812630 0.114456 -0.276911 4 6 0 -1.834256 0.111076 0.402436 5 1 0 -2.030542 0.807148 1.200390 6 6 0 -0.403806 -0.357486 0.284580 7 1 0 -0.084028 -0.786502 1.229471 8 1 0 -0.329654 -1.128223 -0.473802 9 6 0 0.531287 0.816485 -0.076752 10 1 0 0.205058 1.241079 -1.022209 11 1 0 0.419634 1.601515 0.667799 12 6 0 1.998368 0.461306 -0.181991 13 1 0 2.638626 1.290636 -0.430669 14 6 0 2.537046 -0.726628 -0.003991 15 1 0 1.959482 -1.595526 0.244975 16 1 0 3.595256 -0.877579 -0.102199 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5457387 1.5419795 1.4521542 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3668532932 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690970450 A.U. after 8 cycles Convg = 0.8649D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053751 -0.000003702 -0.000041687 2 1 0.000002477 0.000015300 0.000019473 3 1 -0.000007241 0.000020078 0.000011834 4 6 0.000012893 -0.000076310 -0.000010901 5 1 -0.000002022 0.000020323 0.000013859 6 6 0.000010412 0.000038441 0.000043768 7 1 0.000009526 0.000000183 -0.000014752 8 1 0.000018586 -0.000018892 -0.000002327 9 6 0.000008665 -0.000002038 0.000008423 10 1 0.000009923 0.000003215 0.000011261 11 1 0.000002825 0.000010411 -0.000007791 12 6 -0.000046291 0.000005066 -0.000085362 13 1 0.000028736 -0.000016621 0.000043155 14 6 -0.000024362 0.000027945 -0.000012633 15 1 0.000020749 -0.000016675 0.000016240 16 1 0.000008874 -0.000006723 0.000007440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085362 RMS 0.000026124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066304 RMS 0.000015857 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 Trust test= 4.95D-01 RLast= 9.08D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00179 0.00205 0.00278 0.01607 0.01733 Eigenvalues --- 0.02681 0.03150 0.03313 0.03988 0.04082 Eigenvalues --- 0.04405 0.05272 0.05392 0.09142 0.09565 Eigenvalues --- 0.12645 0.13505 0.14897 0.15900 0.15968 Eigenvalues --- 0.15995 0.16035 0.16245 0.20721 0.21784 Eigenvalues --- 0.22221 0.24175 0.27765 0.29092 0.29949 Eigenvalues --- 0.36669 0.37022 0.37160 0.37179 0.37230 Eigenvalues --- 0.37234 0.37252 0.37279 0.37304 0.37420 Eigenvalues --- 0.54554 0.568521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.42711321D-08. Quartic linear search produced a step of -0.33566. Iteration 1 RMS(Cart)= 0.00091437 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03071 0.00000 0.00001 -0.00001 0.00000 2.03072 R2 2.02839 -0.00001 0.00000 -0.00001 -0.00002 2.02838 R3 2.48706 -0.00007 -0.00004 -0.00004 -0.00007 2.48699 R4 2.03510 0.00001 0.00002 -0.00001 0.00001 2.03511 R5 2.85319 -0.00004 -0.00017 0.00013 -0.00004 2.85315 R6 2.05201 0.00000 0.00001 0.00000 0.00001 2.05203 R7 2.04813 0.00001 0.00002 -0.00001 0.00002 2.04815 R8 2.91727 -0.00001 0.00002 -0.00006 -0.00004 2.91722 R9 2.05328 0.00002 0.00005 -0.00003 0.00002 2.05330 R10 2.05546 0.00001 -0.00002 0.00006 0.00003 2.05549 R11 2.85940 0.00000 -0.00010 0.00013 0.00003 2.85943 R12 2.03491 0.00000 0.00000 0.00001 0.00001 2.03492 R13 2.48773 -0.00001 -0.00001 0.00000 -0.00001 2.48773 R14 2.02699 0.00001 0.00000 0.00002 0.00002 2.02701 R15 2.02848 -0.00001 -0.00003 0.00003 0.00000 2.02848 A1 2.03023 0.00001 0.00001 0.00004 0.00004 2.03027 A2 2.12614 0.00000 0.00003 -0.00003 0.00000 2.12614 A3 2.12682 -0.00001 -0.00004 -0.00001 -0.00005 2.12677 A4 2.08904 0.00001 0.00008 -0.00006 0.00002 2.08905 A5 2.17754 0.00000 -0.00005 0.00007 0.00002 2.17756 A6 2.01651 -0.00001 -0.00004 -0.00001 -0.00005 2.01647 A7 1.91101 -0.00002 -0.00007 -0.00007 -0.00014 1.91087 A8 1.91785 -0.00002 -0.00006 0.00001 -0.00005 1.91779 A9 1.93494 0.00002 -0.00008 0.00018 0.00010 1.93503 A10 1.88365 0.00001 0.00009 -0.00009 0.00000 1.88365 A11 1.90259 0.00000 -0.00003 0.00004 0.00001 1.90260 A12 1.91300 0.00001 0.00016 -0.00008 0.00008 1.91308 A13 1.89544 0.00001 -0.00001 0.00004 0.00003 1.89547 A14 1.90335 0.00001 -0.00001 0.00004 0.00003 1.90338 A15 2.00983 -0.00003 -0.00008 -0.00006 -0.00013 2.00970 A16 1.85748 0.00000 -0.00002 0.00005 0.00002 1.85751 A17 1.89897 0.00001 0.00009 -0.00009 0.00000 1.89897 A18 1.89289 0.00001 0.00003 0.00003 0.00006 1.89294 A19 1.99519 -0.00001 -0.00002 -0.00003 -0.00005 1.99514 A20 2.21323 0.00000 -0.00002 0.00001 -0.00001 2.21322 A21 2.07476 0.00001 0.00004 0.00002 0.00006 2.07482 A22 2.14365 -0.00001 0.00001 -0.00007 -0.00007 2.14358 A23 2.11521 0.00001 -0.00001 0.00005 0.00004 2.11525 A24 2.02433 0.00001 0.00001 0.00002 0.00003 2.02435 D1 -3.14117 -0.00003 -0.00060 -0.00012 -0.00072 3.14130 D2 0.01628 -0.00001 -0.00008 0.00000 -0.00008 0.01620 D3 -0.00289 0.00001 0.00007 -0.00009 -0.00003 -0.00292 D4 -3.12863 0.00002 0.00059 0.00003 0.00062 -3.12802 D5 -2.18505 0.00000 -0.00056 0.00010 -0.00046 -2.18550 D6 -0.11904 -0.00002 -0.00053 -0.00004 -0.00057 -0.11961 D7 1.99830 0.00000 -0.00042 -0.00002 -0.00044 1.99785 D8 0.97181 0.00001 -0.00006 0.00022 0.00016 0.97197 D9 3.03781 0.00000 -0.00002 0.00007 0.00005 3.03786 D10 -1.12803 0.00001 0.00008 0.00010 0.00018 -1.12786 D11 -1.03596 -0.00001 -0.00078 0.00011 -0.00067 -1.03662 D12 0.98143 0.00000 -0.00082 0.00022 -0.00060 0.98083 D13 3.11340 -0.00001 -0.00084 0.00024 -0.00060 3.11280 D14 -3.14080 0.00000 -0.00062 0.00006 -0.00057 -3.14136 D15 -1.12341 0.00001 -0.00066 0.00016 -0.00050 -1.12391 D16 1.00856 0.00000 -0.00068 0.00018 -0.00050 1.00806 D17 1.08423 -0.00001 -0.00081 0.00019 -0.00062 1.08361 D18 3.10162 0.00000 -0.00085 0.00029 -0.00056 3.10106 D19 -1.04960 -0.00001 -0.00087 0.00031 -0.00055 -1.05015 D20 -3.13755 -0.00002 -0.00010 -0.00206 -0.00217 -3.13971 D21 0.00514 0.00001 0.00068 -0.00187 -0.00119 0.00395 D22 1.01371 -0.00002 -0.00011 -0.00201 -0.00212 1.01159 D23 -2.12680 0.00001 0.00067 -0.00181 -0.00114 -2.12794 D24 -0.99996 -0.00002 -0.00015 -0.00203 -0.00218 -1.00214 D25 2.14272 0.00001 0.00063 -0.00183 -0.00120 2.14152 D26 -0.00096 0.00001 -0.00007 0.00002 -0.00005 -0.00101 D27 3.14081 -0.00002 -0.00048 -0.00018 -0.00066 3.14015 D28 -3.14142 0.00004 0.00074 0.00023 0.00097 -3.14045 D29 0.00035 0.00000 0.00033 0.00003 0.00036 0.00072 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003213 0.001800 NO RMS Displacement 0.000914 0.001200 YES Predicted change in Energy=-1.183136D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018727 -0.474892 -0.176913 2 1 0 -0.076886 -1.267412 0.542499 3 1 0 0.989140 -0.346202 -0.617212 4 6 0 -0.998991 0.293553 -0.502098 5 1 0 -0.864624 1.078249 -1.227344 6 6 0 -2.384726 0.181945 0.086833 7 1 0 -3.110075 0.067147 -0.713064 8 1 0 -2.446122 -0.694725 0.721163 9 6 0 -2.736444 1.441123 0.907725 10 1 0 -2.006876 1.549719 1.705567 11 1 0 -2.632053 2.318883 0.273872 12 6 0 -4.123965 1.448362 1.511329 13 1 0 -4.355732 2.333340 2.079367 14 6 0 -5.034164 0.502943 1.407615 15 1 0 -4.870414 -0.403998 0.858785 16 1 0 -5.994654 0.602039 1.876526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074608 0.000000 3 H 1.073372 1.824820 0.000000 4 C 1.316056 2.092385 2.091699 0.000000 5 H 2.072670 3.042203 2.416146 1.076933 0.000000 6 C 2.505510 2.763041 3.486774 1.509820 2.200258 7 H 3.220352 3.543688 4.121118 2.133645 2.515723 8 H 2.632555 2.444007 3.703207 2.137112 3.072662 9 C 3.526828 3.813502 4.404536 2.514609 2.862500 10 H 3.427221 3.607467 4.238624 2.732685 3.182607 11 H 3.877502 4.411638 4.583639 2.714955 2.629948 12 C 4.869390 4.969196 5.821940 3.892677 4.273244 13 H 5.666820 5.799647 6.558898 4.700255 4.969650 14 C 5.385034 5.334528 6.411019 4.469168 4.965788 15 H 4.998139 4.880926 6.042870 4.162510 4.753456 16 H 6.444931 6.347792 7.476046 5.541630 6.014814 6 7 8 9 10 6 C 0.000000 7 H 1.085885 0.000000 8 H 1.083833 1.754506 0.000000 9 C 1.543729 2.157398 2.163548 0.000000 10 H 2.152644 3.043821 2.489883 1.086561 0.000000 11 H 2.159319 2.504569 3.052290 1.087718 1.741325 12 C 2.580301 2.807784 2.834139 1.513144 2.128395 13 H 3.533208 3.805912 3.828904 2.188810 2.504179 14 C 2.977755 2.896432 2.933188 2.531717 3.216984 15 H 2.667936 2.406549 2.445538 2.821470 3.568458 16 H 4.051056 3.913168 3.950765 3.501224 4.102401 11 12 13 14 15 11 H 0.000000 12 C 2.124831 0.000000 13 H 2.496215 1.076833 0.000000 14 C 3.217631 1.316448 2.064430 0.000000 15 H 3.573019 2.101009 3.041009 1.072647 0.000000 16 H 4.101602 2.085452 2.392616 1.073424 1.819841 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 -2.813010 -0.256861 -0.396574 2 1 0 -2.655825 -0.947709 -1.204537 3 1 0 -3.812567 0.115309 -0.276147 4 6 0 -1.834153 0.110210 0.402863 5 1 0 -2.030089 0.805109 1.201930 6 6 0 -0.403724 -0.357997 0.283641 7 1 0 -0.083620 -0.788457 1.227772 8 1 0 -0.329894 -1.127596 -0.475938 9 6 0 0.531190 0.816544 -0.076201 10 1 0 0.205004 1.242235 -1.021191 11 1 0 0.419403 1.600673 0.669302 12 6 0 1.998303 0.461523 -0.181766 13 1 0 2.638269 1.290778 -0.431464 14 6 0 2.537130 -0.726366 -0.003947 15 1 0 1.959641 -1.595294 0.245133 16 1 0 3.595257 -0.877370 -0.102957 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5480074 1.5419754 1.4521975 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3694202706 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690970564 A.U. after 8 cycles Convg = 0.6394D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010204 0.000000751 0.000001109 2 1 -0.000000672 -0.000001250 0.000000420 3 1 -0.000003825 0.000001001 -0.000003062 4 6 -0.000002038 0.000001615 0.000016269 5 1 -0.000004588 0.000001171 -0.000005158 6 6 0.000008459 0.000005679 -0.000001197 7 1 0.000006234 -0.000000154 -0.000007000 8 1 0.000003799 -0.000007633 0.000002335 9 6 -0.000003483 -0.000001100 -0.000008838 10 1 0.000001182 0.000001710 0.000003436 11 1 0.000002508 0.000004095 -0.000001056 12 6 -0.000000343 -0.000012620 -0.000002112 13 1 0.000003861 0.000000212 0.000001200 14 6 -0.000007673 0.000004843 0.000007690 15 1 0.000002791 -0.000000185 0.000002212 16 1 0.000003991 0.000001866 -0.000006249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016269 RMS 0.000005102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023066 RMS 0.000004660 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 Trust test= 9.63D-01 RLast= 4.94D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00183 0.00200 0.00289 0.01674 0.01710 Eigenvalues --- 0.02669 0.03102 0.03398 0.04048 0.04101 Eigenvalues --- 0.04519 0.05297 0.05400 0.08918 0.09553 Eigenvalues --- 0.12649 0.13539 0.14927 0.15876 0.15991 Eigenvalues --- 0.16000 0.16013 0.16106 0.20646 0.22062 Eigenvalues --- 0.22208 0.24317 0.27689 0.29387 0.30332 Eigenvalues --- 0.36592 0.37057 0.37160 0.37175 0.37224 Eigenvalues --- 0.37230 0.37249 0.37268 0.37309 0.37457 Eigenvalues --- 0.54505 0.560891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.04874484D-08. Quartic linear search produced a step of -0.03541. Iteration 1 RMS(Cart)= 0.00016580 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03072 0.00000 0.00000 0.00000 0.00000 2.03072 R2 2.02838 0.00000 0.00000 -0.00001 -0.00001 2.02837 R3 2.48699 -0.00001 0.00000 -0.00002 -0.00002 2.48696 R4 2.03511 0.00000 0.00000 0.00001 0.00001 2.03512 R5 2.85315 -0.00002 0.00000 -0.00008 -0.00008 2.85307 R6 2.05203 0.00000 0.00000 0.00001 0.00001 2.05203 R7 2.04815 0.00001 0.00000 0.00002 0.00002 2.04817 R8 2.91722 0.00000 0.00000 -0.00002 -0.00002 2.91721 R9 2.05330 0.00000 0.00000 0.00001 0.00001 2.05331 R10 2.05549 0.00000 0.00000 0.00001 0.00001 2.05550 R11 2.85943 0.00000 0.00000 0.00000 0.00000 2.85943 R12 2.03492 0.00000 0.00000 0.00000 0.00000 2.03492 R13 2.48773 0.00000 0.00000 -0.00001 -0.00001 2.48772 R14 2.02701 0.00000 0.00000 0.00000 0.00000 2.02701 R15 2.02848 -0.00001 0.00000 -0.00001 -0.00001 2.02846 A1 2.03027 0.00000 0.00000 0.00001 0.00001 2.03028 A2 2.12614 0.00000 0.00000 0.00002 0.00002 2.12616 A3 2.12677 0.00000 0.00000 -0.00003 -0.00003 2.12674 A4 2.08905 0.00001 0.00000 0.00004 0.00004 2.08909 A5 2.17756 0.00000 0.00000 -0.00001 -0.00001 2.17755 A6 2.01647 0.00000 0.00000 -0.00003 -0.00003 2.01644 A7 1.91087 -0.00001 0.00000 -0.00010 -0.00009 1.91078 A8 1.91779 0.00000 0.00000 -0.00002 -0.00001 1.91778 A9 1.93503 0.00000 0.00000 0.00000 -0.00001 1.93503 A10 1.88365 0.00000 0.00000 0.00003 0.00003 1.88368 A11 1.90260 0.00001 0.00000 0.00004 0.00004 1.90264 A12 1.91308 0.00000 0.00000 0.00005 0.00005 1.91313 A13 1.89547 0.00000 0.00000 0.00001 0.00001 1.89548 A14 1.90338 0.00000 0.00000 0.00000 0.00000 1.90338 A15 2.00970 0.00000 0.00000 0.00002 0.00003 2.00973 A16 1.85751 0.00000 0.00000 -0.00002 -0.00002 1.85749 A17 1.89897 0.00000 0.00000 -0.00002 -0.00002 1.89895 A18 1.89294 0.00000 0.00000 0.00000 0.00000 1.89294 A19 1.99514 -0.00001 0.00000 -0.00005 -0.00005 1.99509 A20 2.21322 0.00001 0.00000 0.00005 0.00005 2.21327 A21 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A22 2.14358 0.00000 0.00000 -0.00002 -0.00001 2.14357 A23 2.11525 0.00000 0.00000 0.00001 0.00001 2.11526 A24 2.02435 0.00000 0.00000 0.00000 0.00000 2.02436 D1 3.14130 0.00000 0.00003 0.00005 0.00007 3.14137 D2 0.01620 0.00000 0.00000 -0.00014 -0.00014 0.01607 D3 -0.00292 0.00000 0.00000 0.00006 0.00006 -0.00286 D4 -3.12802 0.00000 -0.00002 -0.00013 -0.00015 -3.12816 D5 -2.18550 0.00000 0.00002 0.00031 0.00032 -2.18518 D6 -0.11961 0.00000 0.00002 0.00027 0.00029 -0.11932 D7 1.99785 0.00000 0.00002 0.00033 0.00034 1.99819 D8 0.97197 0.00000 -0.00001 0.00013 0.00012 0.97209 D9 3.03786 0.00000 0.00000 0.00009 0.00009 3.03795 D10 -1.12786 0.00000 -0.00001 0.00014 0.00014 -1.12772 D11 -1.03662 0.00000 0.00002 -0.00001 0.00001 -1.03661 D12 0.98083 0.00000 0.00002 -0.00003 -0.00001 0.98082 D13 3.11280 0.00000 0.00002 -0.00001 0.00002 3.11281 D14 -3.14136 0.00000 0.00002 0.00008 0.00010 -3.14126 D15 -1.12391 0.00000 0.00002 0.00007 0.00008 -1.12383 D16 1.00806 0.00001 0.00002 0.00009 0.00011 1.00817 D17 1.08361 0.00000 0.00002 0.00000 0.00002 1.08363 D18 3.10106 0.00000 0.00002 -0.00002 0.00000 3.10107 D19 -1.05015 0.00000 0.00002 0.00001 0.00003 -1.05013 D20 -3.13971 0.00000 0.00008 0.00005 0.00013 -3.13959 D21 0.00395 0.00000 0.00004 0.00009 0.00013 0.00408 D22 1.01159 0.00000 0.00008 0.00004 0.00012 1.01170 D23 -2.12794 0.00000 0.00004 0.00008 0.00012 -2.12782 D24 -1.00214 0.00000 0.00008 0.00007 0.00015 -1.00199 D25 2.14152 0.00000 0.00004 0.00011 0.00015 2.14168 D26 -0.00101 0.00000 0.00000 0.00008 0.00008 -0.00093 D27 3.14015 0.00000 0.00002 0.00007 0.00009 3.14025 D28 -3.14045 0.00000 -0.00003 0.00012 0.00009 -3.14036 D29 0.00072 0.00000 -0.00001 0.00011 0.00010 0.00081 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000552 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-5.397348D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0859 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0838 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5437 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0866 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0877 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5131 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0726 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3259 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.819 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8549 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.694 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7648 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.535 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.485 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.8815 -DE/DX = 0.0 ! ! A9 A(4,6,9) 110.8693 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9252 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.0112 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.6114 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.6027 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.0556 -DE/DX = 0.0 ! ! A15 A(6,9,12) 115.1473 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.4274 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.8029 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.4575 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.313 -DE/DX = 0.0 ! ! A20 A(9,12,14) 126.8084 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8785 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.8182 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1948 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.987 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9831 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.9282 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1672 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.2221 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -125.2202 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -6.8531 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.4685 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 55.6897 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 174.0567 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.6216 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -59.3942 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 56.1973 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 178.3502 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -179.9869 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -64.3954 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 57.7574 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.0864 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 177.6778 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -60.1693 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -179.8924 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 0.2263 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 57.9596 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -121.9217 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -57.4184 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 122.7003 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.058 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.9175 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9345 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.0411 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018727 -0.474892 -0.176913 2 1 0 -0.076886 -1.267412 0.542499 3 1 0 0.989140 -0.346202 -0.617212 4 6 0 -0.998991 0.293553 -0.502098 5 1 0 -0.864624 1.078249 -1.227344 6 6 0 -2.384726 0.181945 0.086833 7 1 0 -3.110075 0.067147 -0.713064 8 1 0 -2.446122 -0.694725 0.721163 9 6 0 -2.736444 1.441123 0.907725 10 1 0 -2.006876 1.549719 1.705567 11 1 0 -2.632053 2.318883 0.273872 12 6 0 -4.123965 1.448362 1.511329 13 1 0 -4.355732 2.333340 2.079367 14 6 0 -5.034164 0.502943 1.407615 15 1 0 -4.870414 -0.403998 0.858785 16 1 0 -5.994654 0.602039 1.876526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074608 0.000000 3 H 1.073372 1.824820 0.000000 4 C 1.316056 2.092385 2.091699 0.000000 5 H 2.072670 3.042203 2.416146 1.076933 0.000000 6 C 2.505510 2.763041 3.486774 1.509820 2.200258 7 H 3.220352 3.543688 4.121118 2.133645 2.515723 8 H 2.632555 2.444007 3.703207 2.137112 3.072662 9 C 3.526828 3.813502 4.404536 2.514609 2.862500 10 H 3.427221 3.607467 4.238624 2.732685 3.182607 11 H 3.877502 4.411638 4.583639 2.714955 2.629948 12 C 4.869390 4.969196 5.821940 3.892677 4.273244 13 H 5.666820 5.799647 6.558898 4.700255 4.969650 14 C 5.385034 5.334528 6.411019 4.469168 4.965788 15 H 4.998139 4.880926 6.042870 4.162510 4.753456 16 H 6.444931 6.347792 7.476046 5.541630 6.014814 6 7 8 9 10 6 C 0.000000 7 H 1.085885 0.000000 8 H 1.083833 1.754506 0.000000 9 C 1.543729 2.157398 2.163548 0.000000 10 H 2.152644 3.043821 2.489883 1.086561 0.000000 11 H 2.159319 2.504569 3.052290 1.087718 1.741325 12 C 2.580301 2.807784 2.834139 1.513144 2.128395 13 H 3.533208 3.805912 3.828904 2.188810 2.504179 14 C 2.977755 2.896432 2.933188 2.531717 3.216984 15 H 2.667936 2.406549 2.445538 2.821470 3.568458 16 H 4.051056 3.913168 3.950765 3.501224 4.102401 11 12 13 14 15 11 H 0.000000 12 C 2.124831 0.000000 13 H 2.496215 1.076833 0.000000 14 C 3.217631 1.316448 2.064430 0.000000 15 H 3.573019 2.101009 3.041009 1.072647 0.000000 16 H 4.101602 2.085452 2.392616 1.073424 1.819841 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 -2.813010 -0.256861 -0.396574 2 1 0 -2.655825 -0.947709 -1.204537 3 1 0 -3.812567 0.115309 -0.276147 4 6 0 -1.834153 0.110210 0.402863 5 1 0 -2.030089 0.805109 1.201930 6 6 0 -0.403724 -0.357997 0.283641 7 1 0 -0.083620 -0.788457 1.227772 8 1 0 -0.329894 -1.127596 -0.475938 9 6 0 0.531190 0.816544 -0.076201 10 1 0 0.205004 1.242235 -1.021191 11 1 0 0.419403 1.600673 0.669302 12 6 0 1.998303 0.461523 -0.181766 13 1 0 2.638269 1.290778 -0.431464 14 6 0 2.537130 -0.726366 -0.003947 15 1 0 1.959641 -1.595294 0.245133 16 1 0 3.595257 -0.877370 -0.102957 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5480074 1.5419754 1.4521975 ********************************************************************** 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 -- -11.17386 -11.17284 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15601 -1.10018 -1.05218 -0.97380 -0.87779 Alpha occ. eigenvalues -- -0.76264 -0.74046 -0.65815 -0.64113 -0.60018 Alpha occ. eigenvalues -- -0.59727 -0.56297 -0.50648 -0.50329 -0.48490 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36028 Alpha virt. eigenvalues -- 0.19058 0.19466 0.27720 0.29555 0.30169 Alpha virt. eigenvalues -- 0.31642 0.33334 0.34889 0.37020 0.37760 Alpha virt. eigenvalues -- 0.38550 0.40315 0.42081 0.51827 0.52920 Alpha virt. eigenvalues -- 0.60225 0.61153 0.87160 0.89736 0.92708 Alpha virt. eigenvalues -- 0.96654 0.97534 0.99315 1.03591 1.07126 Alpha virt. eigenvalues -- 1.07811 1.09912 1.11734 1.12617 1.13441 Alpha virt. eigenvalues -- 1.17588 1.20393 1.29481 1.33209 1.33785 Alpha virt. eigenvalues -- 1.36372 1.39251 1.39777 1.40964 1.43592 Alpha virt. eigenvalues -- 1.44922 1.49764 1.62180 1.63101 1.67513 Alpha virt. eigenvalues -- 1.73418 1.76181 1.99737 2.08582 2.22875 Alpha virt. eigenvalues -- 2.62216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196008 0.399757 0.395943 0.545330 -0.041046 -0.080882 2 H 0.399757 0.468388 -0.021592 -0.054689 0.002308 -0.001941 3 H 0.395943 -0.021592 0.466394 -0.051228 -0.002104 0.002643 4 C 0.545330 -0.054689 -0.051228 5.262760 0.398014 0.282010 5 H -0.041046 0.002308 -0.002104 0.398014 0.459686 -0.040217 6 C -0.080882 -0.001941 0.002643 0.282010 -0.040217 5.442549 7 H 0.001046 0.000060 -0.000061 -0.046781 -0.000628 0.385755 8 H 0.001749 0.002215 0.000056 -0.048434 0.002179 0.391867 9 C 0.000864 0.000070 -0.000070 -0.087230 -0.000211 0.243083 10 H 0.000937 0.000070 -0.000011 0.000278 0.000202 -0.043918 11 H 0.000221 0.000004 0.000000 -0.000282 0.001521 -0.044982 12 C -0.000027 -0.000002 0.000001 0.003910 -0.000039 -0.065707 13 H 0.000000 0.000000 0.000000 -0.000037 0.000000 0.002251 14 C 0.000000 0.000000 0.000000 -0.000019 0.000000 -0.005004 15 H -0.000001 0.000000 0.000000 0.000034 0.000000 0.000924 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 7 8 9 10 11 12 1 C 0.001046 0.001749 0.000864 0.000937 0.000221 -0.000027 2 H 0.000060 0.002215 0.000070 0.000070 0.000004 -0.000002 3 H -0.000061 0.000056 -0.000070 -0.000011 0.000000 0.000001 4 C -0.046781 -0.048434 -0.087230 0.000278 -0.000282 0.003910 5 H -0.000628 0.002179 -0.000211 0.000202 0.001521 -0.000039 6 C 0.385755 0.391867 0.243083 -0.043918 -0.044982 -0.065707 7 H 0.505920 -0.024290 -0.049087 0.003378 -0.001964 0.000401 8 H -0.024290 0.492994 -0.042667 -0.002019 0.003087 -0.000166 9 C -0.049087 -0.042667 5.454861 0.381412 0.384057 0.270209 10 H 0.003378 -0.002019 0.381412 0.503660 -0.027953 -0.046840 11 H -0.001964 0.003087 0.384057 -0.027953 0.515702 -0.048991 12 C 0.000401 -0.000166 0.270209 -0.046840 -0.048991 5.243231 13 H -0.000012 -0.000008 -0.041547 -0.000703 -0.000779 0.403692 14 C 0.000794 0.000925 -0.070860 0.000889 0.001088 0.546092 15 H 0.000507 0.000386 -0.002890 0.000057 0.000055 -0.051092 16 H -0.000017 -0.000016 0.002538 -0.000050 -0.000052 -0.051177 13 14 15 16 1 C 0.000000 0.000000 -0.000001 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000037 -0.000019 0.000034 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.002251 -0.005004 0.000924 0.000052 7 H -0.000012 0.000794 0.000507 -0.000017 8 H -0.000008 0.000925 0.000386 -0.000016 9 C -0.041547 -0.070860 -0.002890 0.002538 10 H -0.000703 0.000889 0.000057 -0.000050 11 H -0.000779 0.001088 0.000055 -0.000052 12 C 0.403692 0.546092 -0.051092 -0.051177 13 H 0.461650 -0.044310 0.002226 -0.002687 14 C -0.044310 5.208920 0.398957 0.397239 15 H 0.002226 0.398957 0.464368 -0.022205 16 H -0.002687 0.397239 -0.022205 0.465280 Mulliken atomic charges: 1 1 C -0.419899 2 H 0.205354 3 H 0.210030 4 C -0.203637 5 H 0.220335 6 C -0.468482 7 H 0.224981 8 H 0.222144 9 C -0.442533 10 H 0.230609 11 H 0.219269 12 C -0.203495 13 H 0.220264 14 C -0.434710 15 H 0.208675 16 H 0.211095 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004515 2 H 0.000000 3 H 0.000000 4 C 0.016698 5 H 0.000000 6 C -0.021357 7 H 0.000000 8 H 0.000000 9 C 0.007346 10 H 0.000000 11 H 0.000000 12 C 0.016769 13 H 0.000000 14 C -0.014940 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 850.9921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0282 Y= 0.2910 Z= 0.0433 Tot= 0.2955 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4138 YY= -38.1422 ZZ= -40.2037 XY= -0.2813 XZ= -0.0040 YZ= 0.8473 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5061 YY= 0.7777 ZZ= -1.2838 XY= -0.2813 XZ= -0.0040 YZ= 0.8473 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5960 YYY= 0.0925 ZZZ= 0.7309 XYY= 4.5104 XXY= 2.5099 XXZ= -3.7608 XZZ= -4.2720 YZZ= 0.6308 YYZ= -0.0365 XYZ= -5.0298 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -891.9839 YYYY= -142.4296 ZZZZ= -81.5575 XXXY= -13.2979 XXXZ= 0.6411 YYYX= -0.3569 YYYZ= 1.4695 ZZZX= 1.0837 ZZZY= 1.8016 XXYY= -182.6113 XXZZ= -185.1155 YYZZ= -35.7232 XXYZ= 5.6809 YYXZ= 0.7682 ZZXY= 1.9123 N-N= 2.153694202706D+02 E-N=-9.689061746081D+02 KE= 2.312796542487D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 C,4,B5,1,A4,3,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 C,6,B8,4,A7,1,D6,0 H,9,B9,6,A8,4,D7,0 H,9,B10,6,A9,4,D8,0 C,9,B11,6,A10,4,D9,0 H,12,B12,9,A11,6,D10,0 C,12,B13,9,A12,6,D11,0 H,14,B14,12,A13,9,D12,0 H,14,B15,12,A14,9,D13,0 Variables: B1=1.07460819 B2=1.07337175 B3=1.31605584 B4=1.07693271 B5=1.50982032 B6=1.08588487 B7=1.08383307 B8=1.54372856 B9=1.08656061 B10=1.08771793 B11=1.51314415 B12=1.07683283 B13=1.31644824 B14=1.0726466 B15=1.0734236 A1=116.32587334 A2=121.85492195 A3=119.69402842 A4=124.76483073 A5=109.48503871 A6=109.88151644 A7=110.86928955 A8=108.602667 A9=109.05562444 A10=115.14725009 A11=114.3129546 A12=126.80839595 A13=122.81824536 A14=121.19478111 D1=-179.85750856 D2=-0.16720316 D3=-179.22206957 D4=-125.22016271 D5=-6.85314661 D6=114.46853963 D7=-59.39415041 D8=56.19734091 D9=178.35016108 D10=-179.89236473 D11=0.22632853 D12=-0.05801704 D13=179.91754742 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|15-Dec-2009|0||# opt hf/3-21g geom=connectivity||Anti Opt||0,1|C,0.0187265489,-0.4748918885,-0.1769 131688|H,-0.0768855816,-1.2674117733,0.5424986098|H,0.9891400884,-0.34 62017581,-0.617212291|C,-0.9989913722,0.2935532627,-0.5020981368|H,-0. 8646241088,1.0782494696,-1.2273438614|C,-2.3847262366,0.1819446756,0.0 868329269|H,-3.1100754928,0.0671466603,-0.7130644555|H,-2.4461217259,- 0.6947253041,0.7211628656|C,-2.7364438091,1.4411227227,0.907724668|H,- 2.0068763788,1.5497185126,1.7055669373|H,-2.6320532737,2.3188831358,0. 2738717118|C,-4.1239649135,1.4483619154,1.5113288334|H,-4.355732279,2. 3333398337,2.0793666044|C,-5.0341641356,0.5029430947,1.4076147748|H,-4 .8704140034,-0.4039979373,0.8587845818|H,-5.9946539315,0.6020389668,1. 876525844||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6909706|RMSD=6.3 94e-009|RMSF=5.102e-006|Thermal=0.|Dipole=0.020398,0.1144471,0.0021323 |PG=C01 [X(C6H10)]||@ KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891 Job cpu time: 0 days 0 hours 1 minutes 40.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 15 12:46:21 2009.