Entering Link 1 = C:\G03W\l1.exe PID= 3256. 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=GaucheOpt.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; ---------- Gauche 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 180. D8 -59.99999 D9 60. 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) 180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 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) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 180.0 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 -3.517061 1.257264 1.503695 11 1 0 -1.777449 1.257068 1.667458 12 6 0 -2.505903 2.514809 0.085536 13 1 0 -3.077294 3.383467 0.338215 14 6 0 -1.711257 2.525035 -1.012189 15 1 0 -0.887611 1.846163 -1.087285 16 1 0 -1.908166 3.214346 -1.806530 --------------------------------------------------------------------- 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 4.026354 3.760123 5.048311 3.444314 4.205485 11 H 2.742255 2.257544 3.706861 2.732978 3.693566 12 C 3.551216 3.684153 4.300781 2.948875 3.388778 13 H 4.586063 4.631749 5.314806 4.015389 4.410446 14 C 3.213834 3.693198 3.683665 2.603191 2.686153 15 H 2.319129 2.974903 2.647780 1.911192 1.982616 16 H 4.151706 4.716730 4.471649 3.484183 3.298251 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 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 3.440657 3.522364 4.303269 2.271265 2.464239 14 C 2.865610 3.019421 3.900097 2.511867 3.346317 15 H 2.720752 3.088805 3.661020 2.734473 3.738179 16 H 3.777289 3.707545 4.839996 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 1.874368 -0.478928 -0.621660 2 1 0 1.822194 0.201044 -1.446170 3 1 0 2.458421 -1.371766 -0.703031 4 6 0 1.203258 -0.213203 0.525323 5 1 0 1.255431 -0.893175 1.349833 6 6 0 0.362659 1.071817 0.642437 7 1 0 -0.091913 1.113699 1.610172 8 1 0 0.994480 1.924820 0.507947 9 6 0 -0.733048 1.068872 -0.439699 10 1 0 -1.317101 1.961710 -0.358328 11 1 0 -0.278476 1.026990 -1.407434 12 6 0 -1.642398 -0.158815 -0.246135 13 1 0 -2.691060 -0.082132 -0.444450 14 6 0 -1.119011 -1.335967 0.174514 15 1 0 -0.078591 -1.543325 0.035127 16 1 0 -1.748351 -2.060518 0.647650 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1462450 3.0524625 2.3938775 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3950465093 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) = -231.643775356 A.U. after 12 cycles Convg = 0.9496D-08 -V/T = 2.0016 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 -- -11.18050 -11.17201 -11.16638 -11.16527 -11.15317 Alpha occ. eigenvalues -- -11.14464 -1.10520 -1.02609 -0.97064 -0.87315 Alpha occ. eigenvalues -- -0.75625 -0.74632 -0.66248 -0.64658 -0.58402 Alpha occ. eigenvalues -- -0.57596 -0.55878 -0.53213 -0.50088 -0.48730 Alpha occ. eigenvalues -- -0.46660 -0.34650 -0.32508 Alpha virt. eigenvalues -- 0.14838 0.20573 0.27946 0.29137 0.30606 Alpha virt. eigenvalues -- 0.33887 0.35955 0.36448 0.37111 0.38043 Alpha virt. eigenvalues -- 0.38835 0.42180 0.44506 0.49842 0.50663 Alpha virt. eigenvalues -- 0.55459 0.58654 0.86516 0.92151 0.94727 Alpha virt. eigenvalues -- 0.96309 1.00345 1.01330 1.03855 1.05829 Alpha virt. eigenvalues -- 1.06748 1.08697 1.11555 1.13418 1.16645 Alpha virt. eigenvalues -- 1.16762 1.24814 1.30725 1.33972 1.34131 Alpha virt. eigenvalues -- 1.36475 1.39613 1.39940 1.41259 1.44867 Alpha virt. eigenvalues -- 1.45305 1.48370 1.54014 1.64445 1.72455 Alpha virt. eigenvalues -- 1.80590 1.86005 2.05064 2.10514 2.41878 Alpha virt. eigenvalues -- 2.47464 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.263562 0.402608 0.396788 0.517562 -0.040669 -0.091639 2 H 0.402608 0.461160 -0.018384 -0.054828 0.001850 -0.001607 3 H 0.396788 -0.018384 0.463060 -0.052134 -0.001206 0.002393 4 C 0.517562 -0.054828 -0.052134 5.440162 0.406161 0.267698 5 H -0.040669 0.001850 -0.001206 0.406161 0.431069 -0.028617 6 C -0.091639 -0.001607 0.002393 0.267698 -0.028617 5.428591 7 H 0.003334 0.000051 -0.000047 -0.043682 -0.001863 0.384843 8 H -0.001022 0.000565 -0.000020 -0.043581 0.001156 0.388151 9 C -0.003414 0.000143 0.000062 -0.093937 0.001840 0.266668 10 H 0.000015 -0.000017 0.000001 0.004343 -0.000037 -0.040710 11 H 0.001092 0.001733 -0.000021 -0.003317 0.000012 -0.044762 12 C 0.003679 -0.000015 -0.000045 0.004638 0.000488 -0.089718 13 H -0.000040 0.000001 0.000000 0.000004 -0.000001 0.001690 14 C -0.019944 0.000124 0.000149 -0.063648 -0.005295 -0.006528 15 H -0.010145 0.000083 0.000356 -0.011252 -0.004514 -0.001751 16 H 0.000274 -0.000001 0.000000 0.000908 0.000129 -0.000008 7 8 9 10 11 12 1 C 0.003334 -0.001022 -0.003414 0.000015 0.001092 0.003679 2 H 0.000051 0.000565 0.000143 -0.000017 0.001733 -0.000015 3 H -0.000047 -0.000020 0.000062 0.000001 -0.000021 -0.000045 4 C -0.043682 -0.043581 -0.093937 0.004343 -0.003317 0.004638 5 H -0.001863 0.001156 0.001840 -0.000037 0.000012 0.000488 6 C 0.384843 0.388151 0.266668 -0.040710 -0.044762 -0.089718 7 H 0.489534 -0.020761 -0.043256 -0.001926 0.003233 0.000634 8 H -0.020761 0.482940 -0.042773 -0.001490 -0.000188 0.004144 9 C -0.043256 -0.042773 5.465520 0.388092 0.378400 0.257538 10 H -0.001926 -0.001490 0.388092 0.497276 -0.022707 -0.042159 11 H 0.003233 -0.000188 0.378400 -0.022707 0.496184 -0.045502 12 C 0.000634 0.004144 0.257538 -0.042159 -0.045502 5.312315 13 H 0.000059 -0.000017 -0.033843 -0.002106 0.001447 0.404084 14 C 0.003675 0.000230 -0.088508 0.002479 0.001329 0.529519 15 H 0.000194 0.000131 -0.002131 0.000006 0.000456 -0.053982 16 H -0.000079 0.000000 0.003095 -0.000040 -0.000072 -0.052304 13 14 15 16 1 C -0.000040 -0.019944 -0.010145 0.000274 2 H 0.000001 0.000124 0.000083 -0.000001 3 H 0.000000 0.000149 0.000356 0.000000 4 C 0.000004 -0.063648 -0.011252 0.000908 5 H -0.000001 -0.005295 -0.004514 0.000129 6 C 0.001690 -0.006528 -0.001751 -0.000008 7 H 0.000059 0.003675 0.000194 -0.000079 8 H -0.000017 0.000230 0.000131 0.000000 9 C -0.033843 -0.088508 -0.002131 0.003095 10 H -0.002106 0.002479 0.000006 -0.000040 11 H 0.001447 0.001329 0.000456 -0.000072 12 C 0.404084 0.529519 -0.053982 -0.052304 13 H 0.448628 -0.042338 0.001931 -0.002365 14 C -0.042338 5.344333 0.397041 0.387899 15 H 0.001931 0.397041 0.432609 -0.018404 16 H -0.002365 0.387899 -0.018404 0.479371 Mulliken atomic charges: 1 1 C -0.422043 2 H 0.206535 3 H 0.209050 4 C -0.275097 5 H 0.239496 6 C -0.434694 7 H 0.226056 8 H 0.232534 9 C -0.453496 10 H 0.218981 11 H 0.232681 12 C -0.233315 13 H 0.222864 14 C -0.440519 15 H 0.269373 16 H 0.201594 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006458 2 H 0.000000 3 H 0.000000 4 C -0.035601 5 H 0.000000 6 C 0.023896 7 H 0.000000 8 H 0.000000 9 C -0.001834 10 H 0.000000 11 H 0.000000 12 C -0.010451 13 H 0.000000 14 C 0.030448 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 605.2809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1290 Y= 0.4050 Z= 0.2282 Tot= 0.4824 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0486 YY= -37.7840 ZZ= -39.1784 XY= -1.6852 XZ= -0.5313 YZ= -1.6105 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0450 YY= 1.2196 ZZ= -0.1747 XY= -1.6852 XZ= -0.5313 YZ= -1.6105 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.1944 YYY= 0.9264 ZZZ= 0.8783 XYY= 2.1134 XXY= -1.9138 XXZ= -2.6980 XZZ= 2.9645 YZZ= 1.1542 YYZ= 2.6465 XYZ= 0.9797 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -453.8974 YYYY= -255.3284 ZZZZ= -121.9511 XXXY= -8.2990 XXXZ= -1.9245 YYYX= -4.0901 YYYZ= -4.8788 ZZZX= -2.3893 ZZZY= -3.8366 XXYY= -110.7018 XXZZ= -96.7740 YYZZ= -65.2889 XXYZ= -3.1512 YYXZ= -4.0553 ZZXY= -1.7505 N-N= 2.283950465093D+02 E-N=-9.950687577433D+02 KE= 2.312829751289D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.040252628 -0.011846103 -0.031493420 2 1 0.005110212 0.000300396 0.001533924 3 1 0.004685430 -0.000088080 0.003439655 4 6 0.037869045 -0.029970963 0.044643708 5 1 -0.002203937 -0.004530347 -0.000782054 6 6 0.017116270 0.010778074 -0.009444771 7 1 -0.008084885 -0.000490776 -0.004134936 8 1 -0.000881741 -0.009680753 0.003913267 9 6 0.005693374 0.016918565 -0.011342240 10 1 -0.007503239 0.001182227 0.007064255 11 1 0.003697638 -0.002224837 0.011079210 12 6 0.031108137 -0.013124896 -0.031264133 13 1 -0.014600377 -0.004347949 -0.004738493 14 6 -0.027211992 0.019431634 0.030475661 15 1 -0.015699161 0.013938764 -0.012249264 16 1 0.011157854 0.013755044 0.003299630 ------------------------------------------------------------------- Cartesian Forces: Max 0.044643708 RMS 0.017009477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.112963781 RMS 0.028492451 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=-1.56628896D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.430 Iteration 1 RMS(Cart)= 0.23945172 RMS(Int)= 0.01019499 Iteration 2 RMS(Cart)= 0.02264310 RMS(Int)= 0.00072626 Iteration 3 RMS(Cart)= 0.00028896 RMS(Int)= 0.00071841 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00071841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00153 0.00000 0.00125 0.00125 2.02325 R2 2.02201 0.00235 0.00000 0.00191 0.00191 2.02392 R3 2.56096 -0.03967 0.00000 -0.02450 -0.02450 2.53646 R4 2.02201 0.00078 0.00000 0.00064 0.00064 2.02264 R5 2.91018 -0.00413 0.00000 -0.00401 -0.00401 2.90616 R6 2.02201 0.00883 0.00000 0.00717 0.00717 2.02918 R7 2.02201 0.01020 0.00000 0.00829 0.00829 2.03030 R8 2.91018 0.03348 0.00000 0.03257 0.03257 2.94275 R9 2.02201 0.01003 0.00000 0.00815 0.00815 2.03015 R10 2.02201 0.01002 0.00000 0.00814 0.00814 2.03015 R11 2.91018 0.03171 0.00000 0.03085 0.03085 2.94102 R12 2.02201 0.00315 0.00000 0.00256 0.00256 2.02457 R13 2.56096 -0.03570 0.00000 -0.02205 -0.02205 2.53891 R14 2.02201 -0.02007 0.00000 -0.01631 -0.01631 2.00570 R15 2.02201 0.00436 0.00000 0.00354 0.00354 2.02555 A1 2.09241 -0.00703 0.00000 -0.00954 -0.00954 2.08287 A2 2.09836 0.00330 0.00000 0.00449 0.00449 2.10284 A3 2.09241 0.00372 0.00000 0.00505 0.00505 2.09747 A4 2.09836 -0.00485 0.00000 -0.00505 -0.00509 2.09326 A5 2.09241 0.01415 0.00000 0.01615 0.01611 2.10852 A6 2.09241 -0.00930 0.00000 -0.01110 -0.01114 2.08127 A7 1.91063 -0.00919 0.00000 0.00160 0.00092 1.91155 A8 1.91063 -0.04043 0.00000 -0.05508 -0.05460 1.85603 A9 1.91063 0.08374 0.00000 0.09839 0.09839 2.00903 A10 1.91063 0.01014 0.00000 0.00236 0.00157 1.91220 A11 1.91063 -0.02577 0.00000 -0.02543 -0.02681 1.88383 A12 1.91063 -0.01848 0.00000 -0.02184 -0.02081 1.88982 A13 1.91063 -0.03341 0.00000 -0.04329 -0.04141 1.86923 A14 1.91063 -0.02627 0.00000 -0.02056 -0.02328 1.88736 A15 1.91063 0.11296 0.00000 0.13305 0.13283 2.04346 A16 1.91063 0.01246 0.00000 0.00077 -0.00070 1.90993 A17 1.91063 -0.04918 0.00000 -0.06682 -0.06531 1.84532 A18 1.91063 -0.01656 0.00000 -0.00315 -0.00535 1.90529 A19 2.09241 -0.05493 0.00000 -0.06349 -0.06349 2.02892 A20 2.09836 0.10243 0.00000 0.11689 0.11689 2.21525 A21 2.09241 -0.04750 0.00000 -0.05340 -0.05340 2.03901 A22 2.09836 0.01564 0.00000 0.02124 0.02115 2.11950 A23 2.09241 -0.00572 0.00000 -0.00777 -0.00785 2.08456 A24 2.09241 -0.00992 0.00000 -0.01347 -0.01356 2.07886 D1 3.14159 0.00313 0.00000 0.00803 0.00805 -3.13355 D2 0.00000 -0.00366 0.00000 -0.00926 -0.00928 -0.00928 D3 0.00000 0.00332 0.00000 0.00846 0.00848 0.00848 D4 3.14159 -0.00347 0.00000 -0.00883 -0.00884 3.13275 D5 3.14140 0.01696 0.00000 0.03642 0.03677 -3.10502 D6 -1.04739 -0.00101 0.00000 0.00656 0.00720 -1.04020 D7 1.04700 0.00288 0.00000 0.00633 0.00531 1.05232 D8 -0.00019 0.01020 0.00000 0.01919 0.01956 0.01937 D9 2.09420 -0.00777 0.00000 -0.01067 -0.01001 2.08419 D10 -2.09459 -0.00389 0.00000 -0.01090 -0.01189 -2.10648 D11 3.14159 0.02543 0.00000 0.05567 0.05516 -3.08643 D12 -1.04720 0.00415 0.00000 0.01751 0.01748 -1.02972 D13 1.04720 0.03695 0.00000 0.08254 0.08283 1.13003 D14 1.04720 0.00119 0.00000 0.00903 0.00879 1.05599 D15 3.14159 -0.02009 0.00000 -0.02913 -0.02889 3.11270 D16 -1.04720 0.01271 0.00000 0.03590 0.03647 -1.01073 D17 -1.04720 0.01588 0.00000 0.03509 0.03455 -1.01265 D18 1.04720 -0.00541 0.00000 -0.00307 -0.00313 1.04407 D19 3.14159 0.02740 0.00000 0.06195 0.06223 -3.07937 D20 2.51327 -0.01210 0.00000 -0.02917 -0.03059 2.48269 D21 -0.62832 -0.01289 0.00000 -0.03118 -0.03259 -0.66091 D22 0.41888 -0.01024 0.00000 -0.01672 -0.01573 0.40315 D23 -2.72271 -0.01103 0.00000 -0.01872 -0.01773 -2.74044 D24 -1.67552 0.01476 0.00000 0.02519 0.02562 -1.64990 D25 1.46608 0.01397 0.00000 0.02319 0.02362 1.48969 D26 -0.39357 0.00503 0.00000 0.01187 0.01187 -0.38170 D27 2.74802 0.01561 0.00000 0.03665 0.03665 2.78468 D28 2.74802 0.00424 0.00000 0.00986 0.00986 2.75788 D29 -0.39357 0.01482 0.00000 0.03465 0.03464 -0.35893 Item Value Threshold Converged? Maximum Force 0.112964 0.000450 NO RMS Force 0.028492 0.000300 NO Maximum Displacement 0.928611 0.001800 NO RMS Displacement 0.254073 0.001200 NO Predicted change in Energy=-5.988198D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062869 -0.256092 0.043910 2 1 0 0.073007 -0.124309 1.106380 3 1 0 0.987978 -0.402033 -0.475645 4 6 0 -1.095835 -0.238625 -0.633362 5 1 0 -1.096421 -0.378633 -1.694501 6 6 0 -2.433554 -0.041724 0.099306 7 1 0 -3.240677 -0.094308 -0.606970 8 1 0 -2.516068 -0.851308 0.800784 9 6 0 -2.567499 1.298013 0.881703 10 1 0 -3.516632 1.276621 1.384530 11 1 0 -1.778385 1.340629 1.609456 12 6 0 -2.562623 2.610492 0.045333 13 1 0 -3.221203 3.387083 0.378466 14 6 0 -1.820721 2.870551 -1.044176 15 1 0 -0.924912 2.337563 -1.244063 16 1 0 -2.125932 3.647943 -1.716056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070660 0.000000 3 H 1.071010 1.848541 0.000000 4 C 1.342236 2.099038 2.096152 0.000000 5 H 2.093094 3.045846 2.414721 1.070336 0.000000 6 C 2.506222 2.702566 3.488161 1.537876 2.262560 7 H 3.370939 3.730545 4.241869 2.149853 2.421032 8 H 2.752827 2.706516 3.756256 2.109317 2.909514 9 C 3.167961 3.007616 4.168209 2.611987 3.407645 10 H 4.118166 3.863351 5.154574 3.496872 4.251790 11 H 2.896665 2.413873 3.877793 2.826685 3.786433 12 C 3.887224 3.943540 4.685455 3.275601 3.756547 13 H 4.916277 4.869451 5.727487 4.322817 4.795051 14 C 3.808903 4.144911 4.349923 3.218883 3.391863 15 H 3.059677 3.547004 3.428556 2.653095 2.758628 16 H 4.809347 5.199169 5.257125 4.163981 4.156161 6 7 8 9 10 6 C 0.000000 7 H 1.073796 0.000000 8 H 1.074387 1.754958 0.000000 9 C 1.557235 2.146596 2.151458 0.000000 10 H 2.136092 2.433448 2.422801 1.074311 0.000000 11 H 2.149581 3.018258 2.450043 1.074310 1.753907 12 C 2.655903 2.863774 3.543576 1.556323 2.117261 13 H 3.529169 3.618225 4.317352 2.246061 2.356585 14 C 3.188175 3.316296 4.211843 2.596067 3.363828 15 H 3.121161 3.417989 4.108780 2.880562 3.840847 16 H 4.123567 4.059208 5.170101 3.530652 4.143772 11 12 13 14 15 11 H 0.000000 12 C 2.161958 0.000000 13 H 2.790168 1.071354 0.000000 14 C 3.063367 1.343532 2.062053 0.000000 15 H 3.140838 2.102173 3.001174 1.061370 0.000000 16 H 4.062453 2.090334 2.377959 1.071874 1.839110 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 2.034057 -0.653157 -0.596900 2 1 0 1.964241 -0.049167 -1.478168 3 1 0 2.614682 -1.552775 -0.621899 4 6 0 1.401099 -0.289753 0.529554 5 1 0 1.482913 -0.896298 1.407637 6 6 0 0.572966 1.004918 0.585111 7 1 0 0.179220 1.136839 1.575363 8 1 0 1.250441 1.807134 0.357550 9 6 0 -0.617139 1.071593 -0.416979 10 1 0 -1.067100 2.041133 -0.308943 11 1 0 -0.223299 0.969150 -1.411231 12 6 0 -1.770714 0.046359 -0.216231 13 1 0 -2.762550 0.406959 -0.400697 14 6 0 -1.652730 -1.237915 0.160331 15 1 0 -0.743579 -1.770711 0.033531 16 1 0 -2.500191 -1.744529 0.577544 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3581480 2.4417104 2.0029589 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 220.2697821138 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) = -231.668127631 A.U. after 13 cycles Convg = 0.7461D-08 -V/T = 2.0024 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029346034 -0.001487198 -0.025053286 2 1 0.004552348 -0.000147441 0.001918435 3 1 0.003584699 -0.000232692 0.003574489 4 6 0.022158639 0.005044356 0.031265016 5 1 -0.002289509 0.000494253 -0.002175684 6 6 0.011155167 0.011870019 -0.014091294 7 1 -0.005440948 -0.003256443 -0.003387782 8 1 -0.006360844 -0.004249667 0.005319146 9 6 0.011874084 0.016004917 -0.011144806 10 1 -0.003729499 -0.001034883 0.007899512 11 1 0.002249854 0.000348453 0.009293260 12 6 0.019192440 -0.011120231 -0.023031179 13 1 -0.015174031 -0.006031584 -0.003476277 14 6 -0.021153918 -0.004422743 0.030905537 15 1 -0.001897295 -0.012588267 -0.012908062 16 1 0.010624845 0.010809150 0.005092973 ------------------------------------------------------------------- Cartesian Forces: Max 0.031265016 RMS 0.012620867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028154517 RMS 0.007363122 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= 4.07D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00237 0.00237 0.00253 0.01221 0.01230 Eigenvalues --- 0.02633 0.02681 0.02681 0.02695 0.03703 Eigenvalues --- 0.04077 0.05314 0.05484 0.09521 0.09827 Eigenvalues --- 0.13041 0.13216 0.15928 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21826 0.22035 Eigenvalues --- 0.22118 0.27894 0.28474 0.28519 0.36969 Eigenvalues --- 0.37007 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.52154 Eigenvalues --- 0.53928 0.891921000.000001000.000001000.00000 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=-2.38451687D-02. Quartic linear search produced a step of 0.00948. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.502 Iteration 1 RMS(Cart)= 0.04728222 RMS(Int)= 0.00227801 Iteration 2 RMS(Cart)= 0.00239506 RMS(Int)= 0.00001669 Iteration 3 RMS(Cart)= 0.00000635 RMS(Int)= 0.00001546 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02325 0.00193 0.00001 0.00252 0.00253 2.02579 R2 2.02392 0.00139 0.00002 0.00190 0.00192 2.02584 R3 2.53646 -0.02815 -0.00023 -0.02678 -0.02701 2.50945 R4 2.02264 0.00209 0.00001 0.00268 0.00269 2.02533 R5 2.90616 -0.00618 -0.00004 -0.01027 -0.01031 2.89586 R6 2.02918 0.00648 0.00007 0.00870 0.00877 2.03795 R7 2.03030 0.00716 0.00008 0.00965 0.00973 2.04003 R8 2.94275 -0.00576 0.00031 -0.00665 -0.00634 2.93641 R9 2.03015 0.00701 0.00008 0.00945 0.00953 2.03968 R10 2.03015 0.00796 0.00008 0.01065 0.01072 2.04087 R11 2.94102 -0.01788 0.00029 -0.02631 -0.02601 2.91501 R12 2.02457 0.00387 0.00002 0.00507 0.00509 2.02966 R13 2.53891 -0.02679 -0.00021 -0.02538 -0.02559 2.51332 R14 2.00570 0.00715 -0.00015 0.00769 0.00754 2.01324 R15 2.02555 0.00162 0.00003 0.00232 0.00235 2.02790 A1 2.08287 -0.00635 -0.00009 -0.01800 -0.01809 2.06479 A2 2.10284 0.00286 0.00004 0.00812 0.00817 2.11101 A3 2.09747 0.00349 0.00005 0.00987 0.00992 2.10739 A4 2.09326 -0.00366 -0.00005 -0.00635 -0.00641 2.08685 A5 2.10852 0.01204 0.00015 0.02588 0.02602 2.13454 A6 2.08127 -0.00839 -0.00011 -0.01966 -0.01977 2.06150 A7 1.91155 0.00100 0.00001 0.00455 0.00453 1.91608 A8 1.85603 0.00384 -0.00052 0.00838 0.00788 1.86391 A9 2.00903 -0.00336 0.00093 0.00348 0.00439 2.01342 A10 1.91220 -0.00239 0.00001 -0.01245 -0.01246 1.89974 A11 1.88383 0.00202 -0.00025 0.00263 0.00232 1.88615 A12 1.88982 -0.00125 -0.00020 -0.00779 -0.00800 1.88182 A13 1.86923 0.00370 -0.00039 0.00176 0.00136 1.87059 A14 1.88736 0.00476 -0.00022 0.01089 0.01067 1.89802 A15 2.04346 -0.01345 0.00126 -0.01417 -0.01292 2.03054 A16 1.90993 -0.00468 -0.00001 -0.01750 -0.01750 1.89243 A17 1.84532 0.00406 -0.00062 0.00110 0.00048 1.84580 A18 1.90529 0.00551 -0.00005 0.01596 0.01591 1.92120 A19 2.02892 -0.00570 -0.00060 -0.02065 -0.02126 2.00766 A20 2.21525 0.00010 0.00111 0.00988 0.01098 2.22623 A21 2.03901 0.00560 -0.00051 0.01079 0.01028 2.04929 A22 2.11950 0.00275 0.00020 0.00926 0.00946 2.12896 A23 2.08456 0.00216 -0.00007 0.00516 0.00509 2.08965 A24 2.07886 -0.00490 -0.00013 -0.01442 -0.01455 2.06431 D1 -3.13355 0.00024 0.00008 0.00435 0.00444 -3.12911 D2 -0.00928 -0.00026 -0.00009 -0.00470 -0.00481 -0.01409 D3 0.00848 -0.00006 0.00008 0.00141 0.00151 0.00999 D4 3.13275 -0.00056 -0.00008 -0.00764 -0.00774 3.12501 D5 -3.10502 0.00128 0.00035 0.02384 0.02419 -3.08083 D6 -1.04020 0.00113 0.00007 0.01619 0.01624 -1.02396 D7 1.05232 0.00024 0.00005 0.01442 0.01445 1.06676 D8 0.01937 0.00083 0.00019 0.01498 0.01519 0.03456 D9 2.08419 0.00068 -0.00009 0.00733 0.00724 2.09143 D10 -2.10648 -0.00022 -0.00011 0.00556 0.00545 -2.10103 D11 -3.08643 0.00064 0.00052 0.02480 0.02534 -3.06110 D12 -1.02972 -0.00041 0.00017 0.01086 0.01104 -1.01868 D13 1.13003 0.00107 0.00079 0.03095 0.03174 1.16177 D14 1.05599 0.00009 0.00008 0.01450 0.01459 1.07058 D15 3.11270 -0.00095 -0.00027 0.00056 0.00030 3.11300 D16 -1.01073 0.00052 0.00035 0.02065 0.02099 -0.98974 D17 -1.01265 0.00249 0.00033 0.03210 0.03241 -0.98023 D18 1.04407 0.00145 -0.00003 0.01816 0.01811 1.06219 D19 -3.07937 0.00293 0.00059 0.03824 0.03881 -3.04055 D20 2.48269 -0.00031 -0.00029 -0.00450 -0.00477 2.47792 D21 -0.66091 0.00017 -0.00031 0.00180 0.00147 -0.65943 D22 0.40315 0.00013 -0.00015 0.00105 0.00092 0.40407 D23 -2.74044 0.00061 -0.00017 0.00735 0.00716 -2.73328 D24 -1.64990 0.00066 0.00024 0.01297 0.01323 -1.63667 D25 1.48969 0.00114 0.00022 0.01927 0.01948 1.50917 D26 -0.38170 0.01369 0.00011 0.13493 0.13502 -0.24668 D27 2.78468 0.01340 0.00035 0.13500 0.13532 2.92000 D28 2.75788 0.01416 0.00009 0.14123 0.14136 2.89924 D29 -0.35893 0.01387 0.00033 0.14131 0.14166 -0.21727 Item Value Threshold Converged? Maximum Force 0.028155 0.000450 NO RMS Force 0.007363 0.000300 NO Maximum Displacement 0.170028 0.001800 NO RMS Displacement 0.047155 0.001200 NO Predicted change in Energy=-9.907036D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075584 -0.280114 0.052807 2 1 0 0.101911 -0.164605 1.118240 3 1 0 1.000935 -0.440751 -0.464070 4 6 0 -1.073060 -0.228712 -0.611578 5 1 0 -1.074932 -0.358494 -1.675447 6 6 0 -2.418093 -0.022249 0.093106 7 1 0 -3.219189 -0.073973 -0.627033 8 1 0 -2.529107 -0.833103 0.797089 9 6 0 -2.560630 1.311472 0.877590 10 1 0 -3.513598 1.283355 1.383622 11 1 0 -1.780008 1.361325 1.622245 12 6 0 -2.571819 2.603425 0.034847 13 1 0 -3.247376 3.364376 0.378589 14 6 0 -1.852573 2.868567 -1.052012 15 1 0 -1.014887 2.273468 -1.333308 16 1 0 -2.099769 3.717876 -1.659591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072000 0.000000 3 H 1.072026 1.840708 0.000000 4 C 1.327943 2.092113 2.090018 0.000000 5 H 2.077665 3.037637 2.404875 1.071758 0.000000 6 C 2.507299 2.724259 3.489318 1.532423 2.246090 7 H 3.370490 3.752852 4.239166 2.151755 2.403739 8 H 2.764810 2.733548 3.769040 2.114168 2.907459 9 C 3.187952 3.053824 4.189879 2.608190 3.393241 10 H 4.134940 3.903706 5.173733 3.496197 4.242719 11 H 2.932692 2.474692 3.915844 2.831600 3.785457 12 C 3.914570 3.998070 4.720222 3.268813 3.733462 13 H 4.942722 4.921230 5.765172 4.314899 4.774760 14 C 3.853908 4.210717 4.409056 3.224091 3.377472 15 H 3.103421 3.633390 3.490859 2.604838 2.654786 16 H 4.862961 5.257128 5.323328 4.210465 4.203253 6 7 8 9 10 6 C 0.000000 7 H 1.078438 0.000000 8 H 1.079538 1.755168 0.000000 9 C 1.553881 2.148732 2.146317 0.000000 10 H 2.137794 2.443716 2.406789 1.079355 0.000000 11 H 2.158633 3.031596 2.461208 1.079984 1.751672 12 C 2.630815 2.832955 3.520307 1.542557 2.109200 13 H 3.498348 3.582501 4.279005 2.221494 2.326288 14 C 3.160368 3.272123 4.192760 2.578615 3.347270 15 H 3.045317 3.296703 4.059832 2.864058 3.821725 16 H 4.142682 4.086245 5.189511 3.527104 4.145715 11 12 13 14 15 11 H 0.000000 12 C 2.165550 0.000000 13 H 2.777060 1.074049 0.000000 14 C 3.070618 1.329992 2.058621 0.000000 15 H 3.186331 2.098751 3.017395 1.065358 0.000000 16 H 4.052903 2.082295 2.365616 1.073118 1.835686 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 2.072190 -0.622716 -0.587896 2 1 0 2.030588 -0.007942 -1.465112 3 1 0 2.671713 -1.510931 -0.617652 4 6 0 1.401317 -0.292965 0.509658 5 1 0 1.467917 -0.917715 1.377942 6 6 0 0.551024 0.978812 0.598573 7 1 0 0.147353 1.079178 1.593563 8 1 0 1.211970 1.810098 0.404883 9 6 0 -0.627625 1.063275 -0.410485 10 1 0 -1.081270 2.035242 -0.290097 11 1 0 -0.232069 0.992940 -1.412959 12 6 0 -1.767749 0.042177 -0.218244 13 1 0 -2.754961 0.423433 -0.401653 14 6 0 -1.661550 -1.232219 0.147152 15 1 0 -0.728333 -1.746032 0.137673 16 1 0 -2.538552 -1.776447 0.440862 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4769580 2.4171141 1.9953820 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 220.7445645287 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) = -231.677583847 A.U. after 11 cycles Convg = 0.9099D-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 -0.014582989 -0.000568173 -0.012948543 2 1 0.003440131 -0.000107825 0.001429527 3 1 0.002295320 -0.000064716 0.002604986 4 6 0.009055661 0.002913993 0.017018913 5 1 -0.001754121 0.000600767 -0.001861798 6 6 0.007134057 0.006241772 -0.007703978 7 1 -0.002256048 -0.002114130 -0.001753203 8 1 -0.004775311 -0.002525489 0.002422982 9 6 0.006555914 0.010589118 -0.008286840 10 1 -0.001292609 -0.001729696 0.005542461 11 1 0.000919951 0.001090830 0.004393624 12 6 0.009897015 -0.006811680 -0.011190026 13 1 -0.008529567 -0.003803881 -0.002408113 14 6 -0.011267843 -0.002177667 0.018030586 15 1 -0.002636955 -0.006793380 -0.008480908 16 1 0.007797394 0.005260155 0.003190329 ------------------------------------------------------------------- Cartesian Forces: Max 0.018030586 RMS 0.006943388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014453648 RMS 0.004155282 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 1 2 3 Trust test= 9.54D-01 RLast= 3.01D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.996 Quartic linear search produced a step of 1.41050. Iteration 1 RMS(Cart)= 0.06607893 RMS(Int)= 0.00448268 Iteration 2 RMS(Cart)= 0.00473867 RMS(Int)= 0.00005785 Iteration 3 RMS(Cart)= 0.00002523 RMS(Int)= 0.00005228 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02579 0.00149 0.00357 0.00000 0.00357 2.02936 R2 2.02584 0.00073 0.00271 0.00000 0.00271 2.02854 R3 2.50945 -0.01208 -0.03810 0.00000 -0.03810 2.47135 R4 2.02533 0.00178 0.00379 0.00000 0.00379 2.02912 R5 2.89586 -0.00460 -0.01454 0.00000 -0.01454 2.88132 R6 2.03795 0.00295 0.01237 0.00000 0.01237 2.05033 R7 2.04003 0.00397 0.01373 0.00000 0.01373 2.05376 R8 2.93641 -0.00349 -0.00894 0.00000 -0.00894 2.92747 R9 2.03968 0.00378 0.01344 0.00000 0.01344 2.05313 R10 2.04087 0.00374 0.01512 0.00000 0.01512 2.05600 R11 2.91501 -0.01150 -0.03669 0.00000 -0.03669 2.87832 R12 2.02966 0.00190 0.00718 0.00000 0.00718 2.03684 R13 2.51332 -0.01445 -0.03609 0.00000 -0.03609 2.47723 R14 2.01324 0.00396 0.01063 0.00000 0.01063 2.02387 R15 2.02790 0.00056 0.00332 0.00000 0.00332 2.03122 A1 2.06479 -0.00460 -0.02551 0.00000 -0.02552 2.03927 A2 2.11101 0.00232 0.01152 0.00000 0.01151 2.12252 A3 2.10739 0.00228 0.01399 0.00000 0.01399 2.12137 A4 2.08685 -0.00165 -0.00905 0.00000 -0.00908 2.07777 A5 2.13454 0.00697 0.03670 0.00000 0.03667 2.17121 A6 2.06150 -0.00533 -0.02789 0.00000 -0.02792 2.03358 A7 1.91608 0.00078 0.00639 0.00000 0.00631 1.92239 A8 1.86391 0.00289 0.01112 0.00000 0.01117 1.87509 A9 2.01342 -0.00357 0.00620 0.00000 0.00614 2.01956 A10 1.89974 -0.00194 -0.01758 0.00000 -0.01766 1.88208 A11 1.88615 0.00184 0.00327 0.00000 0.00313 1.88928 A12 1.88182 -0.00005 -0.01128 0.00000 -0.01135 1.87048 A13 1.87059 0.00163 0.00192 0.00000 0.00184 1.87242 A14 1.89802 0.00310 0.01505 0.00000 0.01511 1.91314 A15 2.03054 -0.00743 -0.01822 0.00000 -0.01823 2.01231 A16 1.89243 -0.00289 -0.02469 0.00000 -0.02462 1.86781 A17 1.84580 0.00337 0.00067 0.00000 0.00060 1.84640 A18 1.92120 0.00225 0.02245 0.00000 0.02252 1.94372 A19 2.00766 -0.00217 -0.02999 0.00000 -0.03001 1.97766 A20 2.22623 -0.00144 0.01549 0.00000 0.01547 2.24170 A21 2.04929 0.00361 0.01449 0.00000 0.01448 2.06376 A22 2.12896 0.00140 0.01334 0.00000 0.01334 2.14230 A23 2.08965 0.00209 0.00718 0.00000 0.00718 2.09683 A24 2.06431 -0.00347 -0.02052 0.00000 -0.02052 2.04379 D1 -3.12911 -0.00003 0.00626 0.00000 0.00632 -3.12278 D2 -0.01409 -0.00016 -0.00678 0.00000 -0.00684 -0.02093 D3 0.00999 -0.00002 0.00213 0.00000 0.00218 0.01217 D4 3.12501 -0.00015 -0.01092 0.00000 -0.01098 3.11403 D5 -3.08083 0.00071 0.03412 0.00000 0.03411 -3.04672 D6 -1.02396 0.00045 0.02290 0.00000 0.02283 -1.00113 D7 1.06676 0.00025 0.02038 0.00000 0.02034 1.08711 D8 0.03456 0.00063 0.02143 0.00000 0.02150 0.05606 D9 2.09143 0.00037 0.01021 0.00000 0.01021 2.10164 D10 -2.10103 0.00017 0.00769 0.00000 0.00773 -2.09330 D11 -3.06110 0.00088 0.03574 0.00000 0.03580 -3.02530 D12 -1.01868 -0.00003 0.01557 0.00000 0.01561 -1.00306 D13 1.16177 -0.00003 0.04477 0.00000 0.04478 1.20655 D14 1.07058 0.00092 0.02059 0.00000 0.02063 1.09121 D15 3.11300 0.00001 0.00042 0.00000 0.00044 3.11344 D16 -0.98974 0.00001 0.02961 0.00000 0.02960 -0.96014 D17 -0.98023 0.00226 0.04572 0.00000 0.04569 -0.93454 D18 1.06219 0.00135 0.02555 0.00000 0.02550 1.08769 D19 -3.04055 0.00135 0.05474 0.00000 0.05467 -2.98589 D20 2.47792 0.00024 -0.00673 0.00000 -0.00663 2.47129 D21 -0.65943 0.00034 0.00208 0.00000 0.00205 -0.65739 D22 0.40407 0.00016 0.00129 0.00000 0.00132 0.40538 D23 -2.73328 0.00026 0.01010 0.00000 0.00999 -2.72329 D24 -1.63667 0.00058 0.01867 0.00000 0.01874 -1.61793 D25 1.50917 0.00068 0.02747 0.00000 0.02741 1.53658 D26 -0.24668 0.00866 0.19044 0.00000 0.19034 -0.05634 D27 2.92000 0.00830 0.19087 0.00000 0.19078 3.11077 D28 2.89924 0.00878 0.19938 0.00000 0.19948 3.09872 D29 -0.21727 0.00841 0.19982 0.00000 0.19991 -0.01735 Item Value Threshold Converged? Maximum Force 0.014454 0.000450 NO RMS Force 0.004155 0.000300 NO Maximum Displacement 0.266993 0.001800 NO RMS Displacement 0.065809 0.001200 NO Predicted change in Energy=-5.198128D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091845 -0.311761 0.064892 2 1 0 0.140334 -0.221256 1.133863 3 1 0 1.017091 -0.491732 -0.448766 4 6 0 -1.041413 -0.214720 -0.580560 5 1 0 -1.044772 -0.329197 -1.648197 6 6 0 -2.395613 0.005142 0.084728 7 1 0 -3.187868 -0.045394 -0.654848 8 1 0 -2.547165 -0.806951 0.790898 9 6 0 -2.550530 1.330457 0.871751 10 1 0 -3.508844 1.292555 1.382253 11 1 0 -1.782613 1.390852 1.640108 12 6 0 -2.584125 2.592935 0.020295 13 1 0 -3.282927 3.330954 0.379136 14 6 0 -1.896573 2.864315 -1.062325 15 1 0 -1.156173 2.200462 -1.459960 16 1 0 -2.047262 3.795199 -1.578174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073891 0.000000 3 H 1.073459 1.829365 0.000000 4 C 1.307784 2.082262 2.081236 0.000000 5 H 2.055937 3.025886 2.390885 1.073763 0.000000 6 C 2.507642 2.753719 3.489706 1.524731 2.222517 7 H 3.368307 3.782505 4.233600 2.154404 2.379106 8 H 2.781487 2.771879 3.786826 2.121066 2.904242 9 C 3.214039 3.117252 4.218063 2.602732 3.372225 10 H 4.156228 3.958512 5.198115 3.494672 4.229109 11 H 2.982245 2.559863 3.968105 2.838769 3.783640 12 C 3.949691 4.072146 4.764865 3.259434 3.700314 13 H 4.975661 4.990643 5.812788 4.303162 4.745115 14 C 3.913040 4.300347 4.486529 3.231695 3.356684 15 H 3.192802 3.778038 3.604650 2.572863 2.539098 16 H 4.913508 5.317202 5.389211 4.252813 4.245059 6 7 8 9 10 6 C 0.000000 7 H 1.084986 0.000000 8 H 1.086803 1.755179 0.000000 9 C 1.549150 2.151667 2.138939 0.000000 10 H 2.140161 2.458234 2.383790 1.086469 0.000000 11 H 2.171444 3.050307 2.477103 1.087988 1.748150 12 C 2.595449 2.789462 3.486319 1.523140 2.097861 13 H 3.454710 3.532405 4.222931 2.186564 2.283057 14 C 3.120840 3.209343 4.163640 2.553631 3.323524 15 H 2.956637 3.133665 4.005715 2.852721 3.799675 16 H 4.153447 4.111406 5.200211 3.511462 4.142895 11 12 13 14 15 11 H 0.000000 12 C 2.170534 0.000000 13 H 2.757714 1.077851 0.000000 14 C 3.080134 1.310893 2.053665 0.000000 15 H 3.264708 2.093857 3.030407 1.070984 0.000000 16 H 4.025949 2.070933 2.360816 1.074873 1.830628 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 2.121102 -0.582106 -0.575153 2 1 0 2.120477 0.049738 -1.443493 3 1 0 2.744340 -1.455354 -0.611587 4 6 0 1.402501 -0.297918 0.479905 5 1 0 1.447567 -0.949353 1.332294 6 6 0 0.523020 0.940234 0.615176 7 1 0 0.107063 0.995604 1.615730 8 1 0 1.159597 1.809174 0.470772 9 6 0 -0.640970 1.052106 -0.400932 10 1 0 -1.098322 2.027735 -0.261680 11 1 0 -0.245019 1.027728 -1.414019 12 6 0 -1.763252 0.038493 -0.219198 13 1 0 -2.743075 0.450264 -0.398520 14 6 0 -1.674382 -1.222011 0.129620 15 1 0 -0.736640 -1.714546 0.287910 16 1 0 -2.564098 -1.813781 0.246089 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6487245 2.3854516 1.9864137 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 221.4548329346 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) = -231.682633119 A.U. after 11 cycles Convg = 0.7622D-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 0.008635330 -0.001235867 0.005179062 2 1 0.001859994 0.000029206 0.000810377 3 1 0.000527836 0.000308209 0.001214897 4 6 -0.011453350 0.001739722 -0.004162606 5 1 -0.000909417 0.000729101 -0.001492377 6 6 0.001131009 -0.001820867 0.000961504 7 1 0.002002115 -0.000608456 0.000633128 8 1 -0.002253202 -0.000326415 -0.001401124 9 6 -0.001363433 0.001885287 -0.003915450 10 1 0.001988187 -0.002684002 0.002439124 11 1 -0.000599108 0.002132909 -0.002440116 12 6 -0.004913973 -0.001398637 0.008963652 13 1 0.000603997 0.000290519 -0.000830374 14 6 0.003853325 0.001773015 -0.004057622 15 1 -0.001097943 -0.000050290 -0.001386978 16 1 0.001988633 -0.000763433 -0.000515098 ------------------------------------------------------------------- Cartesian Forces: Max 0.011453350 RMS 0.003162746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013174444 RMS 0.002285393 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 Eigenvalues --- 0.00236 0.00238 0.00252 0.01252 0.01265 Eigenvalues --- 0.02680 0.02681 0.02692 0.03352 0.03667 Eigenvalues --- 0.04307 0.05321 0.05373 0.09634 0.09653 Eigenvalues --- 0.13137 0.13173 0.15274 0.15993 0.16000 Eigenvalues --- 0.16000 0.16029 0.16088 0.21339 0.22026 Eigenvalues --- 0.22304 0.27408 0.28390 0.28526 0.36615 Eigenvalues --- 0.36992 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37292 0.53623 Eigenvalues --- 0.54761 0.887871000.000001000.000001000.00000 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=-2.77550436D-03. Quartic linear search produced a step of 0.00847. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.768 Iteration 1 RMS(Cart)= 0.10354854 RMS(Int)= 0.00336647 Iteration 2 RMS(Cart)= 0.00471099 RMS(Int)= 0.00005784 Iteration 3 RMS(Cart)= 0.00000821 RMS(Int)= 0.00005747 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02936 0.00089 0.00003 0.00162 0.00165 2.03101 R2 2.02854 -0.00018 0.00002 -0.00060 -0.00057 2.02797 R3 2.47135 0.01317 -0.00032 0.02163 0.02131 2.49266 R4 2.02912 0.00141 0.00003 0.00272 0.00275 2.03187 R5 2.88132 -0.00209 -0.00012 -0.00488 -0.00501 2.87632 R6 2.05033 -0.00187 0.00010 -0.00468 -0.00457 2.04575 R7 2.05376 -0.00035 0.00012 -0.00177 -0.00165 2.05210 R8 2.92747 0.00008 -0.00008 -0.00291 -0.00298 2.92449 R9 2.05313 -0.00051 0.00011 -0.00208 -0.00196 2.05117 R10 2.05600 -0.00203 0.00013 -0.00515 -0.00502 2.05098 R11 2.87832 -0.00135 -0.00031 -0.00610 -0.00641 2.87191 R12 2.03684 -0.00047 0.00006 -0.00131 -0.00125 2.03560 R13 2.47723 0.00761 -0.00031 0.01359 0.01328 2.49051 R14 2.02387 -0.00021 0.00009 0.00116 0.00125 2.02512 R15 2.03122 -0.00069 0.00003 -0.00181 -0.00178 2.02943 A1 2.03927 -0.00212 -0.00022 -0.00869 -0.00892 2.03035 A2 2.12252 0.00156 0.00010 0.00671 0.00679 2.12932 A3 2.12137 0.00057 0.00012 0.00204 0.00214 2.12352 A4 2.07777 0.00102 -0.00008 0.00547 0.00537 2.08314 A5 2.17121 0.00001 0.00031 -0.00187 -0.00157 2.16963 A6 2.03358 -0.00102 -0.00024 -0.00324 -0.00350 2.03008 A7 1.92239 0.00057 0.00005 -0.00139 -0.00136 1.92103 A8 1.87509 0.00147 0.00009 0.01275 0.01294 1.88803 A9 2.01956 -0.00390 0.00005 -0.02083 -0.02076 1.99880 A10 1.88208 -0.00132 -0.00015 -0.00984 -0.01002 1.87206 A11 1.88928 0.00156 0.00003 0.00712 0.00705 1.89633 A12 1.87048 0.00173 -0.00010 0.01277 0.01274 1.88322 A13 1.87242 -0.00120 0.00002 0.00558 0.00549 1.87791 A14 1.91314 0.00054 0.00013 -0.00112 -0.00120 1.91194 A15 2.01231 0.00119 -0.00015 -0.00585 -0.00618 2.00614 A16 1.86781 -0.00036 -0.00021 -0.00887 -0.00893 1.85888 A17 1.84640 0.00241 0.00001 0.03104 0.03105 1.87745 A18 1.94372 -0.00257 0.00019 -0.01893 -0.01879 1.92493 A19 1.97766 0.00284 -0.00025 0.01709 0.01678 1.99444 A20 2.24170 -0.00370 0.00013 -0.02345 -0.02337 2.21832 A21 2.06376 0.00087 0.00012 0.00657 0.00664 2.07040 A22 2.14230 -0.00021 0.00011 -0.00277 -0.00268 2.13963 A23 2.09683 0.00206 0.00006 0.01014 0.01018 2.10700 A24 2.04379 -0.00183 -0.00017 -0.00709 -0.00729 2.03650 D1 -3.12278 -0.00035 0.00005 -0.01032 -0.01028 -3.13307 D2 -0.02093 -0.00002 -0.00006 0.00070 0.00065 -0.02027 D3 0.01217 0.00007 0.00002 0.00046 0.00046 0.01264 D4 3.11403 0.00040 -0.00009 0.01147 0.01140 3.12543 D5 -3.04672 0.00002 0.00029 0.03076 0.03110 -3.01562 D6 -1.00113 -0.00041 0.00019 0.02558 0.02579 -0.97534 D7 1.08711 0.00040 0.00017 0.03802 0.03816 1.12526 D8 0.05606 0.00038 0.00018 0.04170 0.04191 0.09797 D9 2.10164 -0.00005 0.00009 0.03652 0.03661 2.13825 D10 -2.09330 0.00076 0.00007 0.04896 0.04897 -2.04433 D11 -3.02530 0.00134 0.00030 0.13517 0.13548 -2.88981 D12 -1.00306 0.00053 0.00013 0.12716 0.12730 -0.87577 D13 1.20655 -0.00157 0.00038 0.09576 0.09616 1.30270 D14 1.09121 0.00215 0.00017 0.14637 0.14656 1.23777 D15 3.11344 0.00135 0.00000 0.13836 0.13838 -3.03137 D16 -0.96014 -0.00075 0.00025 0.10697 0.10724 -0.85290 D17 -0.93454 0.00201 0.00039 0.14764 0.14800 -0.78655 D18 1.08769 0.00121 0.00022 0.13963 0.13982 1.22750 D19 -2.98589 -0.00089 0.00046 0.10824 0.10867 -2.87721 D20 2.47129 0.00105 -0.00006 0.07395 0.07388 2.54517 D21 -0.65739 0.00065 0.00002 0.05305 0.05303 -0.60436 D22 0.40538 0.00020 0.00001 0.04895 0.04887 0.45425 D23 -2.72329 -0.00020 0.00008 0.02805 0.02801 -2.69528 D24 -1.61793 0.00055 0.00016 0.05126 0.05157 -1.56636 D25 1.53658 0.00015 0.00023 0.03036 0.03071 1.56729 D26 -0.05634 0.00156 0.00161 0.04296 0.04455 -0.01179 D27 3.11077 0.00090 0.00162 0.02943 0.03102 -3.14139 D28 3.09872 0.00113 0.00169 0.02112 0.02284 3.12156 D29 -0.01735 0.00047 0.00169 0.00759 0.00931 -0.00804 Item Value Threshold Converged? Maximum Force 0.013174 0.000450 NO RMS Force 0.002285 0.000300 NO Maximum Displacement 0.346331 0.001800 NO RMS Displacement 0.103920 0.001200 NO Predicted change in Energy=-1.564302D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098550 -0.374093 0.138445 2 1 0 0.099747 -0.359191 1.213104 3 1 0 1.046019 -0.543146 -0.336304 4 6 0 -1.004025 -0.190549 -0.561950 5 1 0 -0.957734 -0.221881 -1.635715 6 6 0 -2.380493 0.033582 0.047830 7 1 0 -3.135419 0.030783 -0.728073 8 1 0 -2.596850 -0.798732 0.710914 9 6 0 -2.515799 1.340632 0.865322 10 1 0 -3.426703 1.268443 1.451155 11 1 0 -1.697618 1.411456 1.574906 12 6 0 -2.604134 2.610037 0.034391 13 1 0 -3.235538 3.373282 0.457625 14 6 0 -1.995477 2.856142 -1.108364 15 1 0 -1.339444 2.149979 -1.576745 16 1 0 -2.131692 3.795120 -1.611444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074763 0.000000 3 H 1.073156 1.824811 0.000000 4 C 1.319058 2.097038 2.092348 0.000000 5 H 2.070398 3.041856 2.409710 1.075218 0.000000 6 C 2.513974 2.768343 3.495878 1.522082 2.218970 7 H 3.372438 3.792960 4.238785 2.149285 2.372755 8 H 2.788050 2.777953 3.799011 2.127713 2.919953 9 C 3.209899 3.138698 4.204648 2.582069 3.335296 10 H 4.104698 3.891235 5.146077 3.471401 4.224410 11 H 2.911671 2.548845 3.873078 2.759284 3.677404 12 C 4.027452 4.185290 4.837727 3.280131 3.676908 13 H 5.026017 5.062236 5.856660 4.326671 4.742960 14 C 4.046468 4.485258 4.626222 3.250211 3.290780 15 H 3.373522 4.018764 3.805529 2.573012 2.403103 16 H 5.041670 5.496880 5.526697 4.273012 4.185100 6 7 8 9 10 6 C 0.000000 7 H 1.082565 0.000000 8 H 1.085927 1.746092 0.000000 9 C 1.547572 2.153727 2.146460 0.000000 10 H 2.142138 2.523031 2.347302 1.085430 0.000000 11 H 2.167214 3.045857 2.537722 1.085332 1.739397 12 C 2.586178 2.741563 3.475262 1.519750 2.117479 13 H 3.471690 3.547987 4.228213 2.194518 2.335379 14 C 3.074389 3.070300 4.126685 2.542232 3.334717 15 H 2.863943 2.904611 3.938192 2.828877 3.781790 16 H 4.118769 3.994752 5.168481 3.508050 4.176202 11 12 13 14 15 11 H 0.000000 12 C 2.152105 0.000000 13 H 2.731717 1.077191 0.000000 14 C 3.061989 1.317923 2.063374 0.000000 15 H 3.256779 2.099251 3.038142 1.071646 0.000000 16 H 4.002887 2.082401 2.382744 1.073929 1.826293 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 2.193378 -0.498273 -0.588275 2 1 0 2.259227 0.250673 -1.356298 3 1 0 2.815153 -1.363998 -0.713088 4 6 0 1.390299 -0.366274 0.449778 5 1 0 1.364053 -1.138533 1.197456 6 6 0 0.499172 0.842683 0.696860 7 1 0 0.035356 0.769107 1.672261 8 1 0 1.125779 1.729558 0.704095 9 6 0 -0.608569 1.051566 -0.363450 10 1 0 -1.000660 2.055516 -0.234964 11 1 0 -0.172085 1.015743 -1.356498 12 6 0 -1.778436 0.086312 -0.266841 13 1 0 -2.729274 0.514494 -0.536857 14 6 0 -1.736254 -1.180286 0.094919 15 1 0 -0.823048 -1.675163 0.358695 16 1 0 -2.632041 -1.771762 0.127261 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8753216 2.3036704 1.9693054 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 221.2043725422 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) = -231.683911882 A.U. after 13 cycles Convg = 0.2544D-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 -0.003131271 0.000829977 -0.002452740 2 1 0.000182933 -0.000395611 0.000140587 3 1 0.000156277 0.000132758 0.000211650 4 6 0.001686497 -0.000914092 0.002229529 5 1 0.000577295 0.000003557 -0.000079913 6 6 0.002214733 -0.001966633 0.001012234 7 1 0.000355631 0.000176794 -0.000316789 8 1 -0.000291057 -0.000038506 -0.000173330 9 6 -0.003167641 0.000571964 -0.002191928 10 1 -0.000010633 -0.000025137 0.000496803 11 1 0.000664086 0.000989905 -0.000771087 12 6 0.001666213 0.000389336 0.000620204 13 1 0.000861338 0.000353161 -0.000305138 14 6 -0.001919060 -0.000436028 0.002265444 15 1 -0.000546258 0.000659658 -0.000272371 16 1 0.000700916 -0.000331103 -0.000413156 ------------------------------------------------------------------- Cartesian Forces: Max 0.003167641 RMS 0.001192455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003528073 RMS 0.000834466 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= 8.17D-01 RLast= 4.25D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00197 0.00237 0.00435 0.01248 0.01269 Eigenvalues --- 0.02653 0.02689 0.02701 0.02955 0.03764 Eigenvalues --- 0.04241 0.05293 0.05521 0.09490 0.09636 Eigenvalues --- 0.13049 0.13088 0.15155 0.15826 0.15999 Eigenvalues --- 0.16000 0.16028 0.16128 0.21218 0.21432 Eigenvalues --- 0.22015 0.27446 0.28260 0.28607 0.36656 Eigenvalues --- 0.36996 0.37187 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37312 0.53746 Eigenvalues --- 0.65044 0.913101000.000001000.000001000.00000 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=-1.09768389D-03. Quartic linear search produced a step of 0.29889. Iteration 1 RMS(Cart)= 0.13204344 RMS(Int)= 0.01007088 Iteration 2 RMS(Cart)= 0.01501967 RMS(Int)= 0.00018474 Iteration 3 RMS(Cart)= 0.00019752 RMS(Int)= 0.00013662 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03101 0.00014 0.00049 0.00081 0.00131 2.03231 R2 2.02797 0.00002 -0.00017 0.00021 0.00004 2.02801 R3 2.49266 -0.00353 0.00637 -0.00853 -0.00216 2.49050 R4 2.03187 0.00010 0.00082 0.00081 0.00163 2.03350 R5 2.87632 -0.00045 -0.00150 -0.00316 -0.00466 2.87166 R6 2.04575 -0.00002 -0.00137 0.00028 -0.00109 2.04466 R7 2.05210 -0.00002 -0.00049 0.00070 0.00020 2.05231 R8 2.92449 0.00169 -0.00089 0.00802 0.00713 2.93162 R9 2.05117 0.00028 -0.00059 0.00163 0.00104 2.05221 R10 2.05098 0.00006 -0.00150 0.00066 -0.00084 2.05014 R11 2.87191 -0.00055 -0.00191 -0.00306 -0.00498 2.86693 R12 2.03560 -0.00037 -0.00037 -0.00095 -0.00133 2.03427 R13 2.49051 -0.00220 0.00397 -0.00611 -0.00214 2.48838 R14 2.02512 -0.00065 0.00037 -0.00236 -0.00199 2.02313 R15 2.02943 -0.00018 -0.00053 -0.00049 -0.00103 2.02841 A1 2.03035 -0.00034 -0.00267 -0.00471 -0.00739 2.02296 A2 2.12932 0.00017 0.00203 0.00255 0.00457 2.13389 A3 2.12352 0.00017 0.00064 0.00219 0.00283 2.12634 A4 2.08314 -0.00061 0.00161 -0.00446 -0.00292 2.08022 A5 2.16963 0.00006 -0.00047 0.00228 0.00175 2.17138 A6 2.03008 0.00055 -0.00105 0.00257 0.00147 2.03155 A7 1.92103 -0.00014 -0.00041 -0.00507 -0.00550 1.91553 A8 1.88803 -0.00008 0.00387 0.00186 0.00576 1.89379 A9 1.99880 0.00011 -0.00620 0.00197 -0.00425 1.99455 A10 1.87206 0.00003 -0.00300 0.00036 -0.00263 1.86943 A11 1.89633 -0.00010 0.00211 -0.00371 -0.00166 1.89468 A12 1.88322 0.00018 0.00381 0.00476 0.00858 1.89180 A13 1.87791 -0.00017 0.00164 0.01366 0.01471 1.89261 A14 1.91194 -0.00115 -0.00036 -0.01735 -0.01771 1.89423 A15 2.00614 0.00331 -0.00185 0.02169 0.01938 2.02552 A16 1.85888 0.00055 -0.00267 0.00169 -0.00068 1.85820 A17 1.87745 -0.00082 0.00928 0.00877 0.01749 1.89494 A18 1.92493 -0.00184 -0.00562 -0.02793 -0.03348 1.89145 A19 1.99444 0.00054 0.00502 0.00246 0.00744 2.00188 A20 2.21832 0.00018 -0.00699 0.00371 -0.00331 2.21501 A21 2.07040 -0.00072 0.00198 -0.00621 -0.00426 2.06614 A22 2.13963 0.00017 -0.00080 0.00222 0.00139 2.14102 A23 2.10700 0.00076 0.00304 0.00687 0.00989 2.11689 A24 2.03650 -0.00093 -0.00218 -0.00902 -0.01122 2.02528 D1 -3.13307 0.00024 -0.00307 0.00492 0.00186 -3.13121 D2 -0.02027 0.00038 0.00019 0.02182 0.02201 0.00174 D3 0.01264 0.00006 0.00014 -0.00217 -0.00202 0.01061 D4 3.12543 0.00020 0.00341 0.01473 0.01813 -3.13963 D5 -3.01562 0.00003 0.00929 0.01383 0.02315 -2.99247 D6 -0.97534 -0.00006 0.00771 0.01254 0.02024 -0.95510 D7 1.12526 0.00018 0.01140 0.02122 0.03260 1.15786 D8 0.09797 0.00015 0.01253 0.03016 0.04272 0.14069 D9 2.13825 0.00005 0.01094 0.02887 0.03981 2.17807 D10 -2.04433 0.00030 0.01464 0.03755 0.05217 -1.99216 D11 -2.88981 0.00046 0.04049 0.03834 0.07897 -2.81084 D12 -0.87577 0.00042 0.03805 0.03875 0.07678 -0.79898 D13 1.30270 -0.00047 0.02874 0.00368 0.03232 1.33502 D14 1.23777 0.00064 0.04381 0.04642 0.09036 1.32813 D15 -3.03137 0.00060 0.04136 0.04684 0.08818 -2.94319 D16 -0.85290 -0.00029 0.03205 0.01177 0.04371 -0.80919 D17 -0.78655 0.00056 0.04423 0.04540 0.08976 -0.69678 D18 1.22750 0.00052 0.04179 0.04581 0.08757 1.31508 D19 -2.87721 -0.00037 0.03248 0.01075 0.04311 -2.83411 D20 2.54517 0.00114 0.02208 0.21442 0.23664 2.78181 D21 -0.60436 0.00109 0.01585 0.20944 0.22539 -0.37897 D22 0.45425 -0.00015 0.01461 0.17707 0.19146 0.64572 D23 -2.69528 -0.00020 0.00837 0.17209 0.18021 -2.51507 D24 -1.56636 0.00064 0.01541 0.18492 0.20046 -1.36590 D25 1.56729 0.00058 0.00918 0.17994 0.18921 1.75650 D26 -0.01179 0.00029 0.01332 0.02049 0.03378 0.02199 D27 -3.14139 0.00021 0.00927 0.01328 0.02253 -3.11886 D28 3.12156 0.00024 0.00683 0.01535 0.02220 -3.13943 D29 -0.00804 0.00016 0.00278 0.00815 0.01096 0.00291 Item Value Threshold Converged? Maximum Force 0.003528 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.654337 0.001800 NO RMS Displacement 0.140246 0.001200 NO Predicted change in Energy=-7.215738D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109909 -0.427410 0.218248 2 1 0 0.050214 -0.488159 1.290325 3 1 0 1.083370 -0.580970 -0.206609 4 6 0 -0.944782 -0.179577 -0.532158 5 1 0 -0.830314 -0.139223 -1.601372 6 6 0 -2.347271 0.049127 0.006317 7 1 0 -3.052870 0.081511 -0.813305 8 1 0 -2.619722 -0.797778 0.629208 9 6 0 -2.505131 1.344544 0.845153 10 1 0 -3.403170 1.255289 1.449236 11 1 0 -1.673312 1.409831 1.538546 12 6 0 -2.577063 2.641410 0.061185 13 1 0 -3.023389 3.464223 0.592787 14 6 0 -2.138937 2.850951 -1.162776 15 1 0 -1.685704 2.082005 -1.753939 16 1 0 -2.218438 3.816088 -1.625751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075454 0.000000 3 H 1.073178 1.821218 0.000000 4 C 1.317916 2.099210 2.092964 0.000000 5 H 2.068354 3.042859 2.408877 1.076080 0.000000 6 C 2.511919 2.772235 3.494518 1.519617 2.218400 7 H 3.365454 3.791954 4.232664 2.142720 2.368445 8 H 2.785129 2.767941 3.802431 2.129875 2.934478 9 C 3.220445 3.175967 4.206085 2.579655 3.315428 10 H 4.085160 3.871786 5.122763 3.468203 4.227346 11 H 2.880715 2.575757 3.822061 2.710128 3.601291 12 C 4.081929 4.267033 4.884078 3.312758 3.680645 13 H 5.010254 5.055187 5.819629 4.343200 4.754864 14 C 4.208585 4.686122 4.803706 3.317798 3.293326 15 H 3.662091 4.345883 4.141670 2.675157 2.385125 16 H 5.179654 5.672463 5.678910 4.333992 4.191893 6 7 8 9 10 6 C 0.000000 7 H 1.081989 0.000000 8 H 1.086034 1.744021 0.000000 9 C 1.551345 2.155402 2.156226 0.000000 10 H 2.156795 2.572850 2.345490 1.085981 0.000000 11 H 2.157189 3.032956 2.568293 1.084887 1.739042 12 C 2.603026 2.746672 3.486041 1.517116 2.128489 13 H 3.530434 3.663428 4.281230 2.196660 2.399401 14 C 3.043090 2.937209 4.093358 2.536757 3.311649 15 H 2.769254 2.599214 3.852912 2.823223 3.727395 16 H 4.107341 3.911958 5.151081 3.506579 4.173347 11 12 13 14 15 11 H 0.000000 12 C 2.125123 0.000000 13 H 2.633950 1.076489 0.000000 14 C 3.096897 1.316792 2.059213 0.000000 15 H 3.360421 2.098125 3.034312 1.070594 0.000000 16 H 4.012483 2.086681 2.386141 1.073386 1.818594 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 2.257737 -0.415240 -0.611092 2 1 0 2.383045 0.452285 -1.234229 3 1 0 2.875244 -1.259108 -0.852510 4 6 0 1.399632 -0.445246 0.388737 5 1 0 1.321522 -1.336483 0.986687 6 6 0 0.496388 0.712380 0.780259 7 1 0 0.001356 0.489576 1.716208 8 1 0 1.113680 1.590348 0.946372 9 6 0 -0.582514 1.065525 -0.277064 10 1 0 -0.938992 2.072417 -0.080988 11 1 0 -0.112272 1.090652 -1.254417 12 6 0 -1.778296 0.134367 -0.345556 13 1 0 -2.652994 0.558764 -0.807746 14 6 0 -1.835496 -1.111691 0.076355 15 1 0 -1.007760 -1.601042 0.547057 16 1 0 -2.727535 -1.697986 -0.036259 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1166801 2.2039213 1.9389040 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 220.7220437468 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) = -231.684993897 A.U. after 13 cycles Convg = 0.3084D-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 -0.001410866 -0.000149865 -0.000889485 2 1 -0.000543057 0.000081111 -0.000217353 3 1 -0.000091157 -0.000055068 -0.000372436 4 6 0.002231756 0.001322313 0.000876474 5 1 0.000472161 -0.000017682 0.000666825 6 6 -0.000447075 0.000226880 -0.000384520 7 1 -0.000786949 -0.000422730 -0.000542263 8 1 0.000091292 0.001099976 0.000560282 9 6 0.000575528 -0.000601049 -0.000414594 10 1 -0.000652766 0.000573990 -0.001025118 11 1 0.000326194 0.000205408 0.001501766 12 6 0.000964403 -0.001113697 -0.001301432 13 1 0.000812010 -0.000127829 0.001321251 14 6 -0.001836403 -0.000689360 0.000493481 15 1 0.000553345 -0.000461782 -0.000358735 16 1 -0.000258415 0.000129383 0.000085857 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231756 RMS 0.000799507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002455617 RMS 0.000769655 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= 1.50D+00 RLast= 5.61D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00024 0.00249 0.00439 0.01263 0.01313 Eigenvalues --- 0.02685 0.02695 0.02705 0.03606 0.03794 Eigenvalues --- 0.05271 0.05369 0.06101 0.09609 0.09752 Eigenvalues --- 0.13022 0.13511 0.15222 0.15972 0.16000 Eigenvalues --- 0.16023 0.16038 0.17313 0.21358 0.21479 Eigenvalues --- 0.24959 0.27431 0.28571 0.30844 0.36666 Eigenvalues --- 0.37007 0.37203 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37258 0.39260 0.53938 Eigenvalues --- 0.63659 1.010831000.000001000.000001000.00000 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=-6.69197017D-04. Quartic linear search produced a step of 0.54103. Iteration 1 RMS(Cart)= 0.16303932 RMS(Int)= 0.04003321 Iteration 2 RMS(Cart)= 0.07098492 RMS(Int)= 0.00296256 Iteration 3 RMS(Cart)= 0.00412781 RMS(Int)= 0.00018133 Iteration 4 RMS(Cart)= 0.00000829 RMS(Int)= 0.00018125 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03231 -0.00019 0.00071 0.00049 0.00119 2.03351 R2 2.02801 0.00007 0.00002 0.00015 0.00017 2.02818 R3 2.49050 -0.00246 -0.00117 -0.00353 -0.00470 2.48580 R4 2.03350 -0.00061 0.00088 -0.00029 0.00059 2.03409 R5 2.87166 0.00041 -0.00252 -0.00197 -0.00449 2.86717 R6 2.04466 0.00091 -0.00059 0.00108 0.00049 2.04515 R7 2.05231 -0.00056 0.00011 -0.00152 -0.00141 2.05089 R8 2.93162 -0.00163 0.00386 0.00044 0.00430 2.93592 R9 2.05221 -0.00008 0.00056 0.00024 0.00080 2.05301 R10 2.05014 0.00122 -0.00046 0.00195 0.00150 2.05163 R11 2.86693 -0.00207 -0.00269 -0.00875 -0.01144 2.85549 R12 2.03427 0.00022 -0.00072 -0.00055 -0.00126 2.03301 R13 2.48838 -0.00088 -0.00116 -0.00143 -0.00258 2.48580 R14 2.02313 0.00076 -0.00108 -0.00005 -0.00112 2.02200 R15 2.02841 0.00010 -0.00055 -0.00057 -0.00112 2.02728 A1 2.02296 0.00063 -0.00400 -0.00173 -0.00573 2.01722 A2 2.13389 -0.00051 0.00247 0.00054 0.00301 2.13689 A3 2.12634 -0.00012 0.00153 0.00119 0.00271 2.12905 A4 2.08022 -0.00028 -0.00158 -0.00355 -0.00516 2.07506 A5 2.17138 -0.00053 0.00095 -0.00169 -0.00078 2.17061 A6 2.03155 0.00080 0.00079 0.00518 0.00595 2.03749 A7 1.91553 0.00066 -0.00298 0.00372 0.00073 1.91626 A8 1.89379 0.00102 0.00311 0.00447 0.00760 1.90138 A9 1.99455 -0.00193 -0.00230 -0.01022 -0.01253 1.98202 A10 1.86943 -0.00016 -0.00142 -0.00061 -0.00204 1.86739 A11 1.89468 0.00081 -0.00090 0.00519 0.00426 1.89894 A12 1.89180 -0.00032 0.00464 -0.00214 0.00252 1.89432 A13 1.89261 0.00115 0.00796 0.01069 0.01791 1.91052 A14 1.89423 0.00041 -0.00958 -0.00651 -0.01595 1.87828 A15 2.02552 -0.00183 0.01049 0.00904 0.01895 2.04446 A16 1.85820 -0.00019 -0.00037 0.00082 0.00075 1.85895 A17 1.89494 -0.00036 0.00946 0.00079 0.00934 1.90427 A18 1.89145 0.00092 -0.01811 -0.01541 -0.03340 1.85805 A19 2.00188 -0.00115 0.00403 -0.00159 0.00243 2.00431 A20 2.21501 0.00025 -0.00179 0.00061 -0.00119 2.21382 A21 2.06614 0.00091 -0.00230 0.00109 -0.00122 2.06492 A22 2.14102 0.00021 0.00075 0.00240 0.00314 2.14416 A23 2.11689 -0.00034 0.00535 0.00498 0.01031 2.12720 A24 2.02528 0.00013 -0.00607 -0.00738 -0.01347 2.01181 D1 -3.13121 0.00015 0.00101 0.01232 0.01333 -3.11787 D2 0.00174 -0.00009 0.01191 0.00252 0.01442 0.01616 D3 0.01061 0.00004 -0.00109 0.00757 0.00649 0.01711 D4 -3.13963 -0.00020 0.00981 -0.00222 0.00758 -3.13205 D5 -2.99247 0.00017 0.01252 0.08939 0.10192 -2.89056 D6 -0.95510 0.00093 0.01095 0.09328 0.10423 -0.85086 D7 1.15786 -0.00002 0.01764 0.08703 0.10464 1.26250 D8 0.14069 -0.00006 0.02311 0.07980 0.10293 0.24362 D9 2.17807 0.00070 0.02154 0.08369 0.10525 2.28332 D10 -1.99216 -0.00025 0.02823 0.07744 0.10565 -1.88651 D11 -2.81084 -0.00038 0.04273 0.04816 0.09111 -2.71974 D12 -0.79898 0.00022 0.04154 0.05134 0.09285 -0.70614 D13 1.33502 0.00047 0.01748 0.03227 0.04956 1.38458 D14 1.32813 -0.00052 0.04889 0.04648 0.09560 1.42374 D15 -2.94319 0.00008 0.04771 0.04967 0.09734 -2.84585 D16 -0.80919 0.00033 0.02365 0.03060 0.05405 -0.75513 D17 -0.69678 -0.00059 0.04856 0.04558 0.09437 -0.60242 D18 1.31508 0.00001 0.04738 0.04876 0.09611 1.41118 D19 -2.83411 0.00026 0.02332 0.02969 0.05282 -2.78129 D20 2.78181 0.00066 0.12803 0.22364 0.35182 3.13363 D21 -0.37897 0.00090 0.12194 0.23086 0.35294 -0.02604 D22 0.64572 0.00072 0.10359 0.20250 0.30592 0.95163 D23 -2.51507 0.00096 0.09750 0.20973 0.30704 -2.20804 D24 -1.36590 0.00064 0.10845 0.20926 0.31776 -1.04814 D25 1.75650 0.00088 0.10237 0.21648 0.31888 2.07538 D26 0.02199 -0.00033 0.01827 0.00254 0.02080 0.04279 D27 -3.11886 -0.00026 0.01219 0.00004 0.01222 -3.10664 D28 -3.13943 -0.00010 0.01201 0.00997 0.02199 -3.11744 D29 0.00291 -0.00003 0.00593 0.00747 0.01341 0.01632 Item Value Threshold Converged? Maximum Force 0.002456 0.000450 NO RMS Force 0.000770 0.000300 NO Maximum Displacement 1.096056 0.001800 NO RMS Displacement 0.224043 0.001200 NO Predicted change in Energy=-1.470090D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120860 -0.543858 0.336708 2 1 0 -0.053246 -0.745405 1.379315 3 1 0 1.129178 -0.688843 -0.001198 4 6 0 -0.836807 -0.152494 -0.475734 5 1 0 -0.603516 0.011861 -1.513610 6 6 0 -2.275588 0.080491 -0.054244 7 1 0 -2.907818 0.147253 -0.930079 8 1 0 -2.617578 -0.775005 0.519353 9 6 0 -2.471833 1.360771 0.803725 10 1 0 -3.366925 1.256261 1.410492 11 1 0 -1.636623 1.424688 1.494403 12 6 0 -2.522827 2.680905 0.070278 13 1 0 -2.667471 3.541862 0.698943 14 6 0 -2.391099 2.869228 -1.224916 15 1 0 -2.265712 2.064335 -1.918692 16 1 0 -2.409605 3.849812 -1.659648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076087 0.000000 3 H 1.073269 1.818555 0.000000 4 C 1.315429 2.099218 2.092355 0.000000 5 H 2.063304 3.040603 2.404289 1.076394 0.000000 6 C 2.507113 2.770559 3.491005 1.517243 2.220424 7 H 3.354888 3.778719 4.226016 2.141347 2.380892 8 H 2.754238 2.704849 3.783725 2.132806 2.967919 9 C 3.250810 3.258349 4.220912 2.569104 3.268059 10 H 4.069161 3.871447 5.098160 3.455999 4.211333 11 H 2.881696 2.688797 3.788599 2.647384 3.480162 12 C 4.178416 4.421765 4.969653 3.341997 3.649144 13 H 4.959749 5.067320 5.727443 4.287128 4.649323 14 C 4.516388 5.031217 5.152640 3.479641 3.382800 15 H 4.193474 4.864822 4.773055 3.006365 2.672010 16 H 5.449131 5.991974 5.989394 4.460247 4.244190 6 7 8 9 10 6 C 0.000000 7 H 1.082247 0.000000 8 H 1.085285 1.742313 0.000000 9 C 1.553622 2.160737 2.159548 0.000000 10 H 2.172304 2.630390 2.341301 1.086405 0.000000 11 H 2.147894 3.020909 2.598393 1.085678 1.740504 12 C 2.615107 2.751058 3.486253 1.511059 2.130325 13 H 3.563981 3.772910 4.320890 2.192354 2.493895 14 C 3.026693 2.786229 4.046505 2.529298 3.240258 15 H 2.722481 2.250524 3.758953 2.819405 3.598488 16 H 4.099155 3.806498 5.116663 3.502486 4.131432 11 12 13 14 15 11 H 0.000000 12 C 2.095607 0.000000 13 H 2.485524 1.075820 0.000000 14 C 3.170272 1.315426 2.056710 0.000000 15 H 3.529039 2.098158 3.032574 1.069999 0.000000 16 H 4.052995 2.090887 2.392547 1.072791 1.809900 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 2.386432 -0.273470 -0.589808 2 1 0 2.609697 0.735641 -0.889491 3 1 0 3.013816 -1.032935 -1.015848 4 6 0 1.414671 -0.561836 0.248570 5 1 0 1.255369 -1.589464 0.526471 6 6 0 0.489069 0.465545 0.872889 7 1 0 -0.045878 0.020972 1.702013 8 1 0 1.085381 1.276568 1.278473 9 6 0 -0.541088 1.061478 -0.125800 10 1 0 -0.861485 2.038639 0.224598 11 1 0 -0.028168 1.224726 -1.068646 12 6 0 -1.759465 0.224923 -0.440496 13 1 0 -2.451575 0.675908 -1.129688 14 6 0 -2.032848 -0.975699 0.022231 15 1 0 -1.406990 -1.482652 0.726644 16 1 0 -2.910787 -1.513042 -0.280038 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6776990 2.0383052 1.8649038 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 219.7726461916 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) = -231.685579750 A.U. after 13 cycles Convg = 0.5312D-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 0.001165457 -0.001779239 0.002128251 2 1 -0.000950592 0.000707253 -0.000408215 3 1 -0.000172057 0.000087998 -0.000847051 4 6 0.000569165 0.002023410 -0.002672237 5 1 -0.000308553 0.001510656 0.001047462 6 6 -0.003096467 0.002600854 -0.000944206 7 1 -0.001166370 -0.001777394 -0.000194917 8 1 0.000385282 0.001239948 0.000988015 9 6 0.005500940 -0.001127945 0.004035379 10 1 -0.001226383 0.000439472 -0.001503574 11 1 -0.000859357 -0.001641880 0.002860419 12 6 -0.000252888 -0.000981955 -0.005403855 13 1 0.000701603 -0.000514719 0.002044733 14 6 -0.000954458 0.000284525 -0.001502356 15 1 0.001701829 -0.002082214 -0.000698983 16 1 -0.001037153 0.001011229 0.001071135 ------------------------------------------------------------------- Cartesian Forces: Max 0.005500940 RMS 0.001846449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007553040 RMS 0.001582982 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= 3.99D-01 RLast= 8.78D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00133 0.00399 0.00501 0.01258 0.01304 Eigenvalues --- 0.02684 0.02695 0.02705 0.03688 0.03839 Eigenvalues --- 0.05070 0.05276 0.06082 0.09362 0.09866 Eigenvalues --- 0.12852 0.13380 0.15219 0.15712 0.16002 Eigenvalues --- 0.16010 0.16029 0.16942 0.20909 0.21363 Eigenvalues --- 0.25101 0.27168 0.28599 0.30256 0.36666 Eigenvalues --- 0.37013 0.37130 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37245 0.37256 0.37763 0.53770 Eigenvalues --- 0.61615 0.999571000.000001000.000001000.00000 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=-9.94022158D-04. Quartic linear search produced a step of -0.25121. Iteration 1 RMS(Cart)= 0.06661824 RMS(Int)= 0.00240480 Iteration 2 RMS(Cart)= 0.00331252 RMS(Int)= 0.00002583 Iteration 3 RMS(Cart)= 0.00000424 RMS(Int)= 0.00002566 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03351 -0.00037 -0.00030 -0.00007 -0.00037 2.03314 R2 2.02818 0.00009 -0.00004 0.00028 0.00024 2.02842 R3 2.48580 0.00086 0.00118 -0.00491 -0.00373 2.48207 R4 2.03409 -0.00085 -0.00015 -0.00125 -0.00140 2.03269 R5 2.86717 0.00010 0.00113 -0.00203 -0.00091 2.86627 R6 2.04515 0.00073 -0.00012 0.00142 0.00130 2.04645 R7 2.05089 -0.00058 0.00036 -0.00166 -0.00130 2.04959 R8 2.93592 -0.00375 -0.00108 -0.00065 -0.00173 2.93419 R9 2.05301 0.00013 -0.00020 0.00095 0.00074 2.05375 R10 2.05163 0.00106 -0.00038 0.00248 0.00211 2.05374 R11 2.85549 0.00018 0.00288 -0.00146 0.00141 2.85690 R12 2.03301 0.00069 0.00032 -0.00004 0.00028 2.03328 R13 2.48580 0.00097 0.00065 -0.00229 -0.00164 2.48416 R14 2.02200 0.00222 0.00028 0.00083 0.00111 2.02312 R15 2.02728 0.00051 0.00028 0.00025 0.00053 2.02781 A1 2.01722 0.00134 0.00144 0.00242 0.00386 2.02108 A2 2.13689 -0.00095 -0.00076 -0.00231 -0.00306 2.13383 A3 2.12905 -0.00039 -0.00068 -0.00011 -0.00079 2.12826 A4 2.07506 0.00106 0.00130 -0.00058 0.00070 2.07576 A5 2.17061 -0.00113 0.00019 -0.00391 -0.00373 2.16688 A6 2.03749 0.00007 -0.00149 0.00455 0.00305 2.04054 A7 1.91626 0.00053 -0.00018 0.00049 0.00031 1.91657 A8 1.90138 0.00213 -0.00191 0.00594 0.00402 1.90541 A9 1.98202 -0.00366 0.00315 -0.00829 -0.00514 1.97689 A10 1.86739 -0.00068 0.00051 -0.00157 -0.00105 1.86633 A11 1.89894 0.00181 -0.00107 0.00572 0.00466 1.90360 A12 1.89432 0.00001 -0.00063 -0.00201 -0.00264 1.89168 A13 1.91052 0.00164 -0.00450 0.00177 -0.00265 1.90787 A14 1.87828 0.00214 0.00401 0.00062 0.00458 1.88285 A15 2.04446 -0.00755 -0.00476 0.00479 0.00009 2.04455 A16 1.85895 -0.00118 -0.00019 0.00021 0.00000 1.85895 A17 1.90427 0.00187 -0.00235 -0.00704 -0.00925 1.89502 A18 1.85805 0.00358 0.00839 -0.00061 0.00775 1.86580 A19 2.00431 -0.00236 -0.00061 -0.00969 -0.01030 1.99401 A20 2.21382 0.00082 0.00030 0.01071 0.01101 2.22483 A21 2.06492 0.00154 0.00031 -0.00099 -0.00069 2.06423 A22 2.14416 -0.00001 -0.00079 0.00302 0.00221 2.14636 A23 2.12720 -0.00152 -0.00259 -0.00036 -0.00298 2.12422 A24 2.01181 0.00154 0.00338 -0.00258 0.00078 2.01258 D1 -3.11787 -0.00045 -0.00335 -0.00130 -0.00464 -3.12252 D2 0.01616 -0.00022 -0.00362 0.00841 0.00478 0.02094 D3 0.01711 -0.00023 -0.00163 -0.00219 -0.00381 0.01329 D4 -3.13205 0.00000 -0.00190 0.00752 0.00561 -3.12644 D5 -2.89056 0.00032 -0.02560 0.16482 0.13921 -2.75134 D6 -0.85086 0.00104 -0.02618 0.16663 0.14045 -0.71041 D7 1.26250 0.00015 -0.02629 0.16283 0.13654 1.39904 D8 0.24362 0.00055 -0.02586 0.17431 0.14846 0.39208 D9 2.28332 0.00126 -0.02644 0.17613 0.14969 2.43301 D10 -1.88651 0.00038 -0.02654 0.17232 0.14578 -1.74073 D11 -2.71974 -0.00187 -0.02289 -0.04114 -0.06407 -2.78380 D12 -0.70614 -0.00126 -0.02332 -0.03964 -0.06297 -0.76910 D13 1.38458 0.00008 -0.01245 -0.03679 -0.04921 1.33537 D14 1.42374 -0.00137 -0.02402 -0.04031 -0.06437 1.35937 D15 -2.84585 -0.00076 -0.02445 -0.03881 -0.06326 -2.90911 D16 -0.75513 0.00058 -0.01358 -0.03596 -0.04950 -0.80464 D17 -0.60242 -0.00155 -0.02371 -0.04045 -0.06419 -0.66660 D18 1.41118 -0.00094 -0.02414 -0.03895 -0.06309 1.34810 D19 -2.78129 0.00040 -0.01327 -0.03610 -0.04933 -2.83061 D20 3.13363 -0.00103 -0.08838 0.08255 -0.00584 3.12779 D21 -0.02604 -0.00092 -0.08866 0.08418 -0.00450 -0.03054 D22 0.95163 0.00101 -0.07685 0.08250 0.00566 0.95729 D23 -2.20804 0.00112 -0.07713 0.08413 0.00700 -2.20104 D24 -1.04814 -0.00037 -0.07982 0.08598 0.00617 -1.04197 D25 2.07538 -0.00026 -0.08011 0.08760 0.00751 2.08289 D26 0.04279 -0.00129 -0.00523 -0.02214 -0.02737 0.01542 D27 -3.10664 -0.00077 -0.00307 -0.00896 -0.01203 -3.11867 D28 -3.11744 -0.00122 -0.00552 -0.02054 -0.02606 3.13969 D29 0.01632 -0.00069 -0.00337 -0.00736 -0.01073 0.00560 Item Value Threshold Converged? Maximum Force 0.007553 0.000450 NO RMS Force 0.001583 0.000300 NO Maximum Displacement 0.291163 0.001800 NO RMS Displacement 0.067072 0.001200 NO Predicted change in Energy=-6.751683D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121554 -0.585791 0.306227 2 1 0 -0.058900 -0.895284 1.320719 3 1 0 1.130887 -0.693935 -0.042669 4 6 0 -0.832107 -0.110973 -0.462050 5 1 0 -0.595566 0.165938 -1.474176 6 6 0 -2.269013 0.080632 -0.015775 7 1 0 -2.922281 0.098267 -0.879300 8 1 0 -2.569696 -0.766903 0.590545 9 6 0 -2.486717 1.376420 0.811528 10 1 0 -3.400186 1.282526 1.392812 11 1 0 -1.672357 1.456425 1.526744 12 6 0 -2.532559 2.681516 0.049830 13 1 0 -2.698664 3.547457 0.666481 14 6 0 -2.377202 2.858614 -1.243448 15 1 0 -2.206305 2.051521 -1.925760 16 1 0 -2.407499 3.835432 -1.686613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 H 1.073395 1.820704 0.000000 4 C 1.313457 2.095533 2.090232 0.000000 5 H 2.061357 3.037375 2.401924 1.075654 0.000000 6 C 2.502521 2.761019 3.487119 1.516763 2.221403 7 H 3.337415 3.745154 4.213752 2.141660 2.402511 8 H 2.712280 2.617964 3.755076 2.134810 3.005071 9 C 3.302828 3.363660 4.254771 2.563605 3.204084 10 H 4.132061 3.989016 5.147584 3.460835 4.163205 11 H 2.979668 2.859410 3.865913 2.667969 3.439529 12 C 4.217268 4.530745 4.982275 3.309313 3.521742 13 H 5.016687 5.209062 5.758278 4.259311 4.521073 14 C 4.528709 5.103061 5.135092 3.437492 3.236969 15 H 4.166066 4.882073 4.713854 2.950805 2.520680 16 H 5.469436 6.077799 5.978118 4.422164 4.097977 6 7 8 9 10 6 C 0.000000 7 H 1.082934 0.000000 8 H 1.084597 1.741631 0.000000 9 C 1.552704 2.163860 2.156281 0.000000 10 H 2.169843 2.606406 2.352340 1.086799 0.000000 11 H 2.151318 3.032483 2.573883 1.086793 1.741715 12 C 2.615026 2.772786 3.490751 1.511808 2.124512 13 H 3.559347 3.786338 4.316955 2.186176 2.479839 14 C 3.039091 2.837117 4.067549 2.536103 3.237347 15 H 2.745247 2.328713 3.795703 2.833220 3.609657 16 H 4.112104 3.857870 5.137435 3.506241 4.121361 11 12 13 14 15 11 H 0.000000 12 C 2.102873 0.000000 13 H 2.483098 1.075966 0.000000 14 C 3.183851 1.314560 2.055644 0.000000 15 H 3.543872 2.099117 3.033143 1.070586 0.000000 16 H 4.065191 2.088635 2.388464 1.073073 1.811079 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 2.416772 -0.311818 -0.542662 2 1 0 2.722156 0.688003 -0.796911 3 1 0 3.011817 -1.102179 -0.959109 4 6 0 1.385084 -0.553763 0.233387 5 1 0 1.137790 -1.574147 0.467251 6 6 0 0.499580 0.521974 0.832757 7 1 0 -0.005500 0.135376 1.709217 8 1 0 1.118261 1.349022 1.163780 9 6 0 -0.558955 1.069872 -0.162331 10 1 0 -0.900662 2.044226 0.176791 11 1 0 -0.066898 1.230538 -1.117938 12 6 0 -1.767554 0.202200 -0.430652 13 1 0 -2.476821 0.632174 -1.116048 14 6 0 -2.020024 -0.991177 0.059427 15 1 0 -1.366139 -1.489927 0.744874 16 1 0 -2.903418 -1.536813 -0.211464 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7146268 2.0445371 1.8455025 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 219.7399417049 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) = -231.686639202 A.U. after 11 cycles Convg = 0.4098D-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 0.002941306 -0.002766919 0.003184938 2 1 -0.000614247 0.000441981 -0.000242349 3 1 -0.000107679 0.000151205 -0.000430073 4 6 -0.001853823 0.002504206 -0.002987204 5 1 -0.000538056 0.001486262 0.000816622 6 6 -0.002074160 0.002370214 -0.001591076 7 1 -0.001077755 -0.000780399 -0.000119611 8 1 0.000782277 0.000756773 0.001152757 9 6 0.004583597 -0.000455440 0.002480813 10 1 -0.000903588 -0.000044905 -0.001256342 11 1 -0.001029817 -0.001622286 0.001701447 12 6 0.000154925 -0.000564113 -0.002145455 13 1 -0.000098672 -0.000049885 0.001459102 14 6 0.000335549 -0.000232570 -0.002548349 15 1 0.000281815 -0.001922729 -0.000417787 16 1 -0.000781673 0.000728603 0.000942567 ------------------------------------------------------------------- Cartesian Forces: Max 0.004583597 RMS 0.001593815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006732951 RMS 0.001448950 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= 1.57D+00 RLast= 3.97D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00036 0.00362 0.00593 0.01245 0.01327 Eigenvalues --- 0.02684 0.02694 0.02808 0.03760 0.03931 Eigenvalues --- 0.04945 0.05344 0.05772 0.09320 0.09936 Eigenvalues --- 0.13076 0.13763 0.15178 0.15904 0.15981 Eigenvalues --- 0.16013 0.16040 0.16526 0.21215 0.21389 Eigenvalues --- 0.24135 0.27128 0.28459 0.29234 0.36630 Eigenvalues --- 0.37016 0.37149 0.37200 0.37230 0.37230 Eigenvalues --- 0.37230 0.37252 0.37323 0.37606 0.54030 Eigenvalues --- 0.63918 0.934971000.000001000.000001000.00000 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=-1.36921596D-03. Quartic linear search produced a step of 1.82089. Iteration 1 RMS(Cart)= 0.09820952 RMS(Int)= 0.07841698 Iteration 2 RMS(Cart)= 0.10095788 RMS(Int)= 0.01975207 Iteration 3 RMS(Cart)= 0.03119001 RMS(Int)= 0.00065299 Iteration 4 RMS(Cart)= 0.00084261 RMS(Int)= 0.00016050 Iteration 5 RMS(Cart)= 0.00000041 RMS(Int)= 0.00016050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03314 -0.00025 -0.00067 -0.00065 -0.00131 2.03183 R2 2.02842 0.00002 0.00043 -0.00003 0.00040 2.02882 R3 2.48207 0.00387 -0.00678 0.00524 -0.00154 2.48053 R4 2.03269 -0.00050 -0.00255 -0.00152 -0.00407 2.02862 R5 2.86627 -0.00049 -0.00165 -0.00548 -0.00712 2.85914 R6 2.04645 0.00073 0.00236 0.00194 0.00430 2.05075 R7 2.04959 -0.00016 -0.00237 -0.00083 -0.00320 2.04639 R8 2.93419 -0.00372 -0.00316 -0.00758 -0.01074 2.92344 R9 2.05375 0.00009 0.00136 0.00108 0.00244 2.05619 R10 2.05374 0.00023 0.00384 -0.00112 0.00272 2.05646 R11 2.85690 -0.00039 0.00257 0.00138 0.00395 2.86085 R12 2.03328 0.00081 0.00050 0.00144 0.00194 2.03522 R13 2.48416 0.00178 -0.00298 0.00126 -0.00173 2.48243 R14 2.02312 0.00176 0.00202 0.00252 0.00454 2.02766 R15 2.02781 0.00030 0.00097 0.00021 0.00118 2.02900 A1 2.02108 0.00081 0.00703 0.00492 0.01195 2.03303 A2 2.13383 -0.00067 -0.00557 -0.00493 -0.01050 2.12333 A3 2.12826 -0.00014 -0.00145 0.00000 -0.00144 2.12681 A4 2.07576 0.00125 0.00128 0.00691 0.00785 2.08361 A5 2.16688 -0.00088 -0.00679 -0.00758 -0.01471 2.15217 A6 2.04054 -0.00037 0.00555 0.00062 0.00582 2.04636 A7 1.91657 0.00108 0.00056 0.00928 0.00987 1.92644 A8 1.90541 0.00122 0.00733 -0.00219 0.00494 1.91035 A9 1.97689 -0.00315 -0.00936 -0.01577 -0.02517 1.95172 A10 1.86633 -0.00025 -0.00192 0.00858 0.00661 1.87295 A11 1.90360 0.00084 0.00848 -0.00062 0.00793 1.91152 A12 1.89168 0.00040 -0.00481 0.00201 -0.00287 1.88881 A13 1.90787 0.00144 -0.00482 -0.00309 -0.00851 1.89936 A14 1.88285 0.00139 0.00833 0.00013 0.00839 1.89124 A15 2.04455 -0.00673 0.00016 -0.01392 -0.01417 2.03038 A16 1.85895 -0.00091 0.00001 0.00328 0.00357 1.86252 A17 1.89502 0.00179 -0.01685 -0.00640 -0.02364 1.87138 A18 1.86580 0.00345 0.01412 0.02215 0.03633 1.90213 A19 1.99401 -0.00054 -0.01876 0.00142 -0.01757 1.97643 A20 2.22483 -0.00139 0.02005 -0.00556 0.01426 2.23909 A21 2.06423 0.00193 -0.00125 0.00468 0.00319 2.06742 A22 2.14636 -0.00039 0.00402 -0.00266 0.00130 2.14766 A23 2.12422 -0.00109 -0.00543 -0.00386 -0.00934 2.11487 A24 2.01258 0.00148 0.00141 0.00671 0.00806 2.02065 D1 -3.12252 -0.00029 -0.00846 -0.00658 -0.01504 -3.13756 D2 0.02094 -0.00006 0.00870 0.02496 0.03368 0.05461 D3 0.01329 -0.00013 -0.00694 -0.00698 -0.01394 -0.00064 D4 -3.12644 0.00010 0.01022 0.02455 0.03478 -3.09165 D5 -2.75134 0.00010 0.25349 0.17757 0.43103 -2.32031 D6 -0.71041 0.00113 0.25574 0.19198 0.44777 -0.26265 D7 1.39904 0.00042 0.24863 0.18254 0.43118 1.83022 D8 0.39208 0.00032 0.27032 0.20852 0.47878 0.87086 D9 2.43301 0.00135 0.27257 0.22292 0.49552 2.92852 D10 -1.74073 0.00064 0.26545 0.21348 0.47893 -1.26179 D11 -2.78380 -0.00106 -0.11666 0.00412 -0.11253 -2.89634 D12 -0.76910 -0.00062 -0.11465 0.00644 -0.10828 -0.87738 D13 1.33537 0.00044 -0.08960 0.02616 -0.06355 1.27182 D14 1.35937 -0.00090 -0.11720 0.00344 -0.11369 1.24568 D15 -2.90911 -0.00047 -0.11520 0.00576 -0.10944 -3.01855 D16 -0.80464 0.00060 -0.09014 0.02549 -0.06471 -0.86935 D17 -0.66660 -0.00128 -0.11688 -0.00751 -0.12427 -0.79088 D18 1.34810 -0.00084 -0.11487 -0.00519 -0.12002 1.22808 D19 -2.83061 0.00022 -0.08982 0.01454 -0.07529 -2.90590 D20 3.12779 -0.00056 -0.01063 0.04147 0.03107 -3.12433 D21 -0.03054 -0.00019 -0.00819 0.08018 0.07204 0.04151 D22 0.95729 0.00106 0.01030 0.06165 0.07175 1.02903 D23 -2.20104 0.00143 0.01274 0.10036 0.11272 -2.08832 D24 -1.04197 -0.00051 0.01124 0.04971 0.06118 -0.98079 D25 2.08289 -0.00014 0.01368 0.08842 0.10215 2.18504 D26 0.01542 -0.00022 -0.04983 -0.01074 -0.06069 -0.04527 D27 -3.11867 -0.00068 -0.02191 -0.04316 -0.06519 3.09932 D28 3.13969 0.00015 -0.04745 0.02930 -0.01803 3.12166 D29 0.00560 -0.00032 -0.01953 -0.00312 -0.02253 -0.01693 Item Value Threshold Converged? Maximum Force 0.006733 0.000450 NO RMS Force 0.001449 0.000300 NO Maximum Displacement 0.953131 0.001800 NO RMS Displacement 0.219680 0.001200 NO Predicted change in Energy=-2.420364D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112824 -0.749976 0.220729 2 1 0 -0.156540 -1.399659 1.033996 3 1 0 1.141661 -0.767609 -0.085567 4 6 0 -0.772389 0.019567 -0.368534 5 1 0 -0.464070 0.651475 -1.179726 6 6 0 -2.215340 0.117300 0.075862 7 1 0 -2.879904 0.040479 -0.778614 8 1 0 -2.445414 -0.707923 0.738249 9 6 0 -2.496087 1.437357 0.832104 10 1 0 -3.454572 1.353847 1.340310 11 1 0 -1.740634 1.556202 1.606320 12 6 0 -2.542396 2.695843 -0.008108 13 1 0 -2.723991 3.586280 0.569870 14 6 0 -2.416304 2.810026 -1.310694 15 1 0 -2.216791 1.975326 -1.954729 16 1 0 -2.506663 3.763327 -1.796372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075197 0.000000 3 H 1.073608 1.827084 0.000000 4 C 1.312642 2.088197 2.088852 0.000000 5 H 2.063528 3.033528 2.406108 1.073499 0.000000 6 C 2.488674 2.730905 3.475425 1.512993 2.220088 7 H 3.252679 3.574390 4.160084 2.147143 2.523977 8 H 2.610398 2.409338 3.680944 2.133829 3.074462 9 C 3.458992 3.682785 4.351690 2.534324 2.965496 10 H 4.290203 4.307278 5.259188 3.448848 3.973287 11 H 3.267051 3.402062 4.070651 2.683057 3.195341 12 C 4.356171 4.852982 5.057052 3.228821 3.141905 13 H 5.193508 5.627327 5.859113 4.172624 4.096512 14 C 4.627673 5.322176 5.192256 3.372949 2.913368 15 H 4.193686 4.956576 4.721934 2.902982 2.329215 16 H 5.594668 6.339597 6.063539 4.366024 3.773070 6 7 8 9 10 6 C 0.000000 7 H 1.085208 0.000000 8 H 1.082905 1.746356 0.000000 9 C 1.547020 2.166332 2.147930 0.000000 10 H 2.159530 2.558323 2.373135 1.088090 0.000000 11 H 2.153622 3.046845 2.525178 1.088230 1.746222 12 C 2.600558 2.785418 3.485983 1.513899 2.109799 13 H 3.540705 3.796765 4.306522 2.176827 2.472061 14 C 3.035408 2.858046 4.071239 2.546011 3.197856 15 H 2.752375 2.359365 3.808442 2.851992 3.574300 16 H 4.108972 3.877466 5.140052 3.509863 4.067297 11 12 13 14 15 11 H 0.000000 12 C 2.132601 0.000000 13 H 2.482425 1.076993 0.000000 14 C 3.246164 1.313646 2.057611 0.000000 15 H 3.617107 2.101070 3.037437 1.072992 0.000000 16 H 4.127532 2.082951 2.382789 1.073699 1.818254 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 2.534296 -0.358630 -0.379624 2 1 0 3.042878 0.584756 -0.293496 3 1 0 3.071655 -1.149398 -0.868055 4 6 0 1.322191 -0.533514 0.092865 5 1 0 0.850073 -1.492132 -0.009880 6 6 0 0.511206 0.573288 0.730393 7 1 0 0.071650 0.231257 1.661780 8 1 0 1.161435 1.406115 0.967635 9 6 0 -0.604982 1.084000 -0.211184 10 1 0 -0.989089 2.024876 0.177602 11 1 0 -0.161884 1.303509 -1.180579 12 6 0 -1.790397 0.163303 -0.408659 13 1 0 -2.528387 0.559835 -1.085450 14 6 0 -2.017405 -1.003023 0.151538 15 1 0 -1.325346 -1.474687 0.822281 16 1 0 -2.922450 -1.546677 -0.043815 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1140373 2.0167827 1.7808993 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 219.7690008672 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) = -231.688654208 A.U. after 13 cycles Convg = 0.3745D-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 0.003704749 -0.003912674 0.001344544 2 1 0.000868856 0.000279713 0.000270993 3 1 -0.000132444 -0.000751100 -0.000065148 4 6 -0.002822599 0.001887147 0.001565785 5 1 -0.000958592 0.000850530 0.000045339 6 6 0.000447704 0.002363213 -0.003425891 7 1 -0.000482247 0.000280850 0.000326817 8 1 0.000841263 -0.001066867 0.000417653 9 6 0.000517569 -0.000263619 -0.000823339 10 1 0.000212546 -0.000378338 0.000145821 11 1 -0.001296018 0.000146970 -0.000962758 12 6 -0.000281590 0.001061009 0.004868304 13 1 -0.000376534 0.000565236 -0.000330645 14 6 0.000578313 -0.000993275 -0.003902153 15 1 -0.001728725 -0.000060871 0.000156332 16 1 0.000907750 -0.000007924 0.000368344 ------------------------------------------------------------------- Cartesian Forces: Max 0.004868304 RMS 0.001566397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006261176 RMS 0.001201166 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 8 9 Trust test= 8.33D-01 RLast= 1.19D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00064 0.00415 0.00643 0.01290 0.01360 Eigenvalues --- 0.02686 0.02720 0.02839 0.03824 0.04121 Eigenvalues --- 0.04816 0.05343 0.05657 0.09099 0.09684 Eigenvalues --- 0.13036 0.13253 0.15106 0.15665 0.16000 Eigenvalues --- 0.16012 0.16044 0.16606 0.21166 0.21638 Eigenvalues --- 0.24908 0.27063 0.28330 0.29247 0.36632 Eigenvalues --- 0.37012 0.37110 0.37189 0.37230 0.37230 Eigenvalues --- 0.37231 0.37254 0.37299 0.37890 0.54036 Eigenvalues --- 0.64348 0.880761000.000001000.000001000.00000 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=-1.03142855D-03. Quartic linear search produced a step of 0.14650. Iteration 1 RMS(Cart)= 0.11192872 RMS(Int)= 0.00706608 Iteration 2 RMS(Cart)= 0.01021129 RMS(Int)= 0.00005585 Iteration 3 RMS(Cart)= 0.00008611 RMS(Int)= 0.00002810 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03183 -0.00018 -0.00019 -0.00024 -0.00044 2.03139 R2 2.02882 -0.00010 0.00006 0.00003 0.00009 2.02891 R3 2.48053 0.00626 -0.00023 0.00432 0.00409 2.48463 R4 2.02862 0.00019 -0.00060 -0.00003 -0.00063 2.02799 R5 2.85914 -0.00019 -0.00104 -0.00197 -0.00301 2.85613 R6 2.05075 0.00002 0.00063 -0.00018 0.00045 2.05119 R7 2.04639 0.00089 -0.00047 0.00093 0.00046 2.04685 R8 2.92344 0.00009 -0.00157 0.00355 0.00198 2.92542 R9 2.05619 -0.00009 0.00036 0.00083 0.00118 2.05738 R10 2.05646 -0.00157 0.00040 -0.00197 -0.00157 2.05488 R11 2.86085 -0.00015 0.00058 0.00124 0.00182 2.86268 R12 2.03522 0.00035 0.00028 0.00007 0.00036 2.03558 R13 2.48243 0.00323 -0.00025 0.00300 0.00274 2.48518 R14 2.02766 -0.00037 0.00067 -0.00057 0.00010 2.02776 R15 2.02900 -0.00025 0.00017 -0.00038 -0.00021 2.02879 A1 2.03303 -0.00081 0.00175 -0.00379 -0.00204 2.03099 A2 2.12333 0.00072 -0.00154 0.00361 0.00207 2.12540 A3 2.12681 0.00008 -0.00021 0.00018 -0.00004 2.12678 A4 2.08361 -0.00002 0.00115 0.00064 0.00170 2.08531 A5 2.15217 0.00248 -0.00216 0.00876 0.00653 2.15869 A6 2.04636 -0.00244 0.00085 -0.00845 -0.00768 2.03868 A7 1.92644 0.00077 0.00145 0.00196 0.00341 1.92985 A8 1.91035 -0.00171 0.00072 -0.00459 -0.00389 1.90646 A9 1.95172 0.00114 -0.00369 0.00043 -0.00326 1.94846 A10 1.87295 0.00026 0.00097 -0.00572 -0.00477 1.86818 A11 1.91152 -0.00121 0.00116 0.00185 0.00302 1.91454 A12 1.88881 0.00070 -0.00042 0.00586 0.00543 1.89424 A13 1.89936 0.00036 -0.00125 0.00561 0.00428 1.90364 A14 1.89124 -0.00018 0.00123 -0.00202 -0.00079 1.89045 A15 2.03038 -0.00026 -0.00208 0.00676 0.00463 2.03501 A16 1.86252 -0.00016 0.00052 -0.00384 -0.00328 1.85924 A17 1.87138 0.00005 -0.00346 0.00208 -0.00146 1.86991 A18 1.90213 0.00019 0.00532 -0.00938 -0.00405 1.89808 A19 1.97643 0.00186 -0.00257 0.00008 -0.00254 1.97390 A20 2.23909 -0.00250 0.00209 0.00230 0.00435 2.24343 A21 2.06742 0.00064 0.00047 -0.00213 -0.00170 2.06572 A22 2.14766 -0.00008 0.00019 0.00307 0.00325 2.15091 A23 2.11487 -0.00013 -0.00137 0.00015 -0.00123 2.11364 A24 2.02065 0.00022 0.00118 -0.00325 -0.00209 2.01856 D1 -3.13756 -0.00021 -0.00220 -0.00461 -0.00680 3.13883 D2 0.05461 -0.00075 0.00493 -0.02718 -0.02227 0.03234 D3 -0.00064 -0.00026 -0.00204 -0.00509 -0.00711 -0.00776 D4 -3.09165 -0.00080 0.00510 -0.02766 -0.02259 -3.11424 D5 -2.32031 0.00068 0.06315 0.15582 0.21895 -2.10136 D6 -0.26265 0.00043 0.06560 0.14721 0.21279 -0.04985 D7 1.83022 0.00090 0.06317 0.15177 0.21493 2.04515 D8 0.87086 0.00009 0.07014 0.13346 0.20361 1.07447 D9 2.92852 -0.00016 0.07259 0.12485 0.19746 3.12598 D10 -1.26179 0.00031 0.07017 0.12941 0.19960 -1.06220 D11 -2.89634 0.00102 -0.01649 -0.00831 -0.02479 -2.92112 D12 -0.87738 0.00093 -0.01586 -0.01095 -0.02682 -0.90420 D13 1.27182 0.00085 -0.00931 -0.02017 -0.02950 1.24232 D14 1.24568 0.00011 -0.01666 -0.01240 -0.02903 1.21665 D15 -3.01855 0.00002 -0.01603 -0.01504 -0.03107 -3.04962 D16 -0.86935 -0.00006 -0.00948 -0.02426 -0.03375 -0.90310 D17 -0.79088 0.00007 -0.01821 -0.00988 -0.02807 -0.81894 D18 1.22808 -0.00003 -0.01758 -0.01252 -0.03010 1.19798 D19 -2.90590 -0.00010 -0.01103 -0.02174 -0.03278 -2.93869 D20 -3.12433 0.00082 0.00455 0.14441 0.14899 -2.97533 D21 0.04151 0.00099 0.01055 0.13209 0.14266 0.18416 D22 1.02903 0.00049 0.01051 0.13091 0.14140 1.17044 D23 -2.08832 0.00066 0.01651 0.11859 0.13506 -1.95325 D24 -0.98079 0.00055 0.00896 0.13904 0.14802 -0.83277 D25 2.18504 0.00071 0.01497 0.12672 0.14169 2.32673 D26 -0.04527 0.00136 -0.00889 0.01334 0.00443 -0.04084 D27 3.09932 0.00073 -0.00955 0.02459 0.01503 3.11435 D28 3.12166 0.00152 -0.00264 0.00043 -0.00219 3.11946 D29 -0.01693 0.00089 -0.00330 0.01169 0.00841 -0.00853 Item Value Threshold Converged? Maximum Force 0.006261 0.000450 NO RMS Force 0.001201 0.000300 NO Maximum Displacement 0.406426 0.001800 NO RMS Displacement 0.114334 0.001200 NO Predicted change in Energy=-7.772713D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124791 -0.820961 0.187563 2 1 0 -0.184833 -1.588639 0.873389 3 1 0 1.160649 -0.823295 -0.094797 4 6 0 -0.720898 0.068694 -0.283653 5 1 0 -0.371295 0.820822 -0.964655 6 6 0 -2.178373 0.131377 0.111523 7 1 0 -2.815166 0.009941 -0.759073 8 1 0 -2.401136 -0.687650 0.784413 9 6 0 -2.519429 1.461737 0.825897 10 1 0 -3.501924 1.376152 1.287072 11 1 0 -1.808895 1.606380 1.636238 12 6 0 -2.537236 2.708413 -0.034506 13 1 0 -2.618058 3.616581 0.539093 14 6 0 -2.486491 2.800034 -1.345428 15 1 0 -2.386176 1.948852 -1.991065 16 1 0 -2.532138 3.753423 -1.836917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074967 0.000000 3 H 1.073655 1.825776 0.000000 4 C 1.314808 2.091139 2.090820 0.000000 5 H 2.066194 3.036227 2.409694 1.073165 0.000000 6 C 2.493450 2.741003 3.478942 1.511399 2.213374 7 H 3.198416 3.484113 4.116145 2.148357 2.583080 8 H 2.598905 2.394096 3.671202 2.129794 3.074896 9 C 3.551068 3.841535 4.428547 2.531084 2.869029 10 H 4.380558 4.468133 5.337294 3.451192 3.896088 11 H 3.424877 3.664377 4.209274 2.689646 3.073831 12 C 4.426306 4.982241 5.113800 3.213919 3.019847 13 H 5.228631 5.755576 5.864550 4.106535 3.889148 14 C 4.720219 5.429662 5.290957 3.421244 2.921699 15 H 4.327036 5.056170 4.884731 3.037006 2.526997 16 H 5.664167 6.433757 6.133352 4.389813 3.745696 6 7 8 9 10 6 C 0.000000 7 H 1.085445 0.000000 8 H 1.083149 1.743676 0.000000 9 C 1.548065 2.169632 2.153040 0.000000 10 H 2.164062 2.554385 2.392422 1.088716 0.000000 11 H 2.153346 3.049380 2.517723 1.087398 1.743923 12 C 2.605997 2.807845 3.496055 1.514863 2.110002 13 H 3.538755 3.838222 4.316671 2.176083 2.521946 14 C 3.056039 2.869924 4.087475 2.550838 3.160474 15 H 2.786983 2.336924 3.828139 2.861872 3.509852 16 H 4.128049 3.905831 5.158650 3.513199 4.043663 11 12 13 14 15 11 H 0.000000 12 C 2.129870 0.000000 13 H 2.428864 1.077181 0.000000 14 C 3.282420 1.315099 2.058027 0.000000 15 H 3.688885 2.104251 3.039209 1.073044 0.000000 16 H 4.146768 2.083449 2.381498 1.073590 1.817015 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 2.596353 -0.382869 -0.307121 2 1 0 3.158211 0.499973 -0.061235 3 1 0 3.131825 -1.162926 -0.814580 4 6 0 1.324007 -0.502300 0.002059 5 1 0 0.797924 -1.399190 -0.263477 6 6 0 0.521938 0.581652 0.684745 7 1 0 0.124257 0.224265 1.629369 8 1 0 1.172033 1.418162 0.910217 9 6 0 -0.635458 1.085570 -0.211362 10 1 0 -1.040750 2.002508 0.213215 11 1 0 -0.225142 1.349628 -1.183137 12 6 0 -1.798092 0.136102 -0.415331 13 1 0 -2.489346 0.470649 -1.170688 14 6 0 -2.055691 -0.990566 0.212162 15 1 0 -1.411504 -1.406233 0.962938 16 1 0 -2.935859 -1.562370 -0.013538 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3116822 1.9622288 1.7378069 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 219.0807805367 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) = -231.689341904 A.U. after 13 cycles Convg = 0.2288D-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 0.001676795 -0.002016763 0.000260525 2 1 0.000528098 0.000101153 0.000207845 3 1 -0.000145891 -0.000241176 -0.000032207 4 6 -0.001030720 -0.000526251 0.001467820 5 1 -0.000952108 0.001189297 -0.000600023 6 6 0.000102301 0.003315767 -0.001818574 7 1 0.000041628 0.000818438 -0.000359231 8 1 0.000193817 -0.000603691 0.000613745 9 6 -0.000594246 -0.001112708 -0.000467456 10 1 0.000449624 -0.000826790 0.000119984 11 1 -0.000731982 0.000084839 -0.000907125 12 6 0.001298687 0.001525623 0.003359308 13 1 -0.000894222 0.000497651 -0.000540529 14 6 0.001240142 -0.001497327 -0.002175686 15 1 -0.001253672 -0.000743862 0.000533511 16 1 0.000071750 0.000035800 0.000338092 ------------------------------------------------------------------- Cartesian Forces: Max 0.003359308 RMS 0.001129011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005043738 RMS 0.001166123 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 9 10 Trust test= 8.85D-01 RLast= 6.26D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00137 0.00496 0.00577 0.01229 0.01313 Eigenvalues --- 0.02512 0.02687 0.02857 0.03763 0.03980 Eigenvalues --- 0.04482 0.05306 0.05625 0.09054 0.09767 Eigenvalues --- 0.12366 0.13134 0.15222 0.15245 0.15963 Eigenvalues --- 0.16017 0.16076 0.16443 0.20159 0.21653 Eigenvalues --- 0.23566 0.27087 0.28391 0.29170 0.36625 Eigenvalues --- 0.37007 0.37073 0.37131 0.37229 0.37230 Eigenvalues --- 0.37237 0.37253 0.37301 0.37463 0.54014 Eigenvalues --- 0.59756 0.901201000.000001000.000001000.00000 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=-6.21967933D-04. Quartic linear search produced a step of 0.17870. Iteration 1 RMS(Cart)= 0.06123087 RMS(Int)= 0.00160524 Iteration 2 RMS(Cart)= 0.00276390 RMS(Int)= 0.00007489 Iteration 3 RMS(Cart)= 0.00000492 RMS(Int)= 0.00007484 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03139 -0.00009 -0.00008 -0.00115 -0.00123 2.03016 R2 2.02891 -0.00013 0.00002 -0.00049 -0.00047 2.02844 R3 2.48463 0.00294 0.00073 0.00623 0.00696 2.49158 R4 2.02799 0.00090 -0.00011 0.00207 0.00195 2.02994 R5 2.85613 -0.00021 -0.00054 0.00057 0.00003 2.85616 R6 2.05119 0.00017 0.00008 0.00000 0.00008 2.05127 R7 2.04685 0.00080 0.00008 0.00281 0.00289 2.04975 R8 2.92542 -0.00154 0.00035 -0.00434 -0.00398 2.92144 R9 2.05738 -0.00029 0.00021 -0.00078 -0.00057 2.05681 R10 2.05488 -0.00114 -0.00028 -0.00495 -0.00524 2.04965 R11 2.86268 -0.00102 0.00033 0.00176 0.00209 2.86477 R12 2.03558 0.00020 0.00006 0.00053 0.00059 2.03617 R13 2.48518 0.00115 0.00049 0.00359 0.00408 2.48925 R14 2.02776 0.00015 0.00002 0.00074 0.00076 2.02852 R15 2.02879 -0.00013 -0.00004 -0.00023 -0.00027 2.02853 A1 2.03099 -0.00042 -0.00036 -0.00078 -0.00115 2.02985 A2 2.12540 0.00053 0.00037 0.00325 0.00362 2.12902 A3 2.12678 -0.00011 -0.00001 -0.00246 -0.00246 2.12431 A4 2.08531 0.00038 0.00030 0.00561 0.00569 2.09101 A5 2.15869 0.00200 0.00117 0.01402 0.01496 2.17365 A6 2.03868 -0.00238 -0.00137 -0.01857 -0.02016 2.01852 A7 1.92985 -0.00015 0.00061 -0.00126 -0.00064 1.92920 A8 1.90646 -0.00065 -0.00069 -0.00820 -0.00892 1.89754 A9 1.94846 0.00121 -0.00058 0.00957 0.00899 1.95745 A10 1.86818 0.00051 -0.00085 0.00184 0.00098 1.86916 A11 1.91454 -0.00092 0.00054 -0.00660 -0.00606 1.90848 A12 1.89424 -0.00001 0.00097 0.00441 0.00540 1.89963 A13 1.90364 0.00040 0.00076 -0.00289 -0.00217 1.90147 A14 1.89045 0.00110 -0.00014 0.01034 0.01027 1.90072 A15 2.03501 -0.00348 0.00083 -0.02184 -0.02101 2.01400 A16 1.85924 -0.00043 -0.00059 -0.00089 -0.00151 1.85773 A17 1.86991 0.00169 -0.00026 0.00621 0.00583 1.87574 A18 1.89808 0.00092 -0.00072 0.01047 0.00980 1.90788 A19 1.97390 0.00325 -0.00045 0.01827 0.01776 1.99166 A20 2.24343 -0.00504 0.00078 -0.02442 -0.02369 2.21975 A21 2.06572 0.00179 -0.00030 0.00586 0.00551 2.07124 A22 2.15091 -0.00094 0.00058 -0.00605 -0.00551 2.14540 A23 2.11364 0.00016 -0.00022 -0.00271 -0.00297 2.11067 A24 2.01856 0.00079 -0.00037 0.00896 0.00855 2.02711 D1 3.13883 -0.00017 -0.00121 -0.00269 -0.00374 3.13509 D2 0.03234 -0.00041 -0.00398 -0.03960 -0.04374 -0.01139 D3 -0.00776 -0.00005 -0.00127 0.00126 0.00015 -0.00761 D4 -3.11424 -0.00029 -0.00404 -0.03565 -0.03985 3.12909 D5 -2.10136 0.00003 0.03913 0.04376 0.08277 -2.01859 D6 -0.04985 0.00016 0.03803 0.04030 0.07824 0.02838 D7 2.04515 0.00048 0.03841 0.04645 0.08473 2.12988 D8 1.07447 -0.00026 0.03639 0.00733 0.04383 1.11830 D9 3.12598 -0.00012 0.03529 0.00387 0.03929 -3.11792 D10 -1.06220 0.00019 0.03567 0.01002 0.04578 -1.01641 D11 -2.92112 0.00008 -0.00443 0.03931 0.03489 -2.88623 D12 -0.90420 0.00038 -0.00479 0.04231 0.03751 -0.86669 D13 1.24232 -0.00001 -0.00527 0.04892 0.04360 1.28592 D14 1.21665 0.00010 -0.00519 0.03902 0.03386 1.25051 D15 -3.04962 0.00040 -0.00555 0.04203 0.03648 -3.01313 D16 -0.90310 0.00001 -0.00603 0.04864 0.04257 -0.86053 D17 -0.81894 0.00001 -0.00502 0.03797 0.03300 -0.78594 D18 1.19798 0.00031 -0.00538 0.04098 0.03562 1.23360 D19 -2.93869 -0.00008 -0.00586 0.04759 0.04171 -2.89698 D20 -2.97533 -0.00010 0.02663 -0.01705 0.00956 -2.96577 D21 0.18416 0.00028 0.02549 0.00228 0.02780 0.21196 D22 1.17044 0.00042 0.02527 -0.00322 0.02205 1.19249 D23 -1.95325 0.00079 0.02414 0.01611 0.04029 -1.91297 D24 -0.83277 -0.00041 0.02645 -0.01059 0.01581 -0.81695 D25 2.32673 -0.00003 0.02532 0.00874 0.03405 2.36078 D26 -0.04084 0.00090 0.00079 0.00797 0.00879 -0.03205 D27 3.11435 -0.00011 0.00269 -0.01065 -0.00794 3.10641 D28 3.11946 0.00128 -0.00039 0.02810 0.02768 -3.13605 D29 -0.00853 0.00027 0.00150 0.00947 0.01094 0.00241 Item Value Threshold Converged? Maximum Force 0.005044 0.000450 NO RMS Force 0.001166 0.000300 NO Maximum Displacement 0.212535 0.001800 NO RMS Displacement 0.061190 0.001200 NO Predicted change in Energy=-3.419681D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127883 -0.863255 0.169430 2 1 0 -0.206877 -1.670210 0.794662 3 1 0 1.163551 -0.877974 -0.112303 4 6 0 -0.686157 0.092996 -0.232240 5 1 0 -0.312648 0.886759 -0.852186 6 6 0 -2.155802 0.168316 0.112494 7 1 0 -2.762257 0.073552 -0.782780 8 1 0 -2.405560 -0.667779 0.756771 9 6 0 -2.517440 1.484026 0.839205 10 1 0 -3.503054 1.379882 1.289055 11 1 0 -1.821367 1.636590 1.656899 12 6 0 -2.544312 2.722872 -0.034123 13 1 0 -2.628191 3.646461 0.514458 14 6 0 -2.515094 2.769886 -1.350216 15 1 0 -2.438117 1.892453 -1.963789 16 1 0 -2.571167 3.707288 -1.870242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074317 0.000000 3 H 1.073406 1.824363 0.000000 4 C 1.318490 2.095980 2.092507 0.000000 5 H 2.073721 3.043254 2.416790 1.074199 0.000000 6 C 2.506511 2.764750 3.487601 1.511414 2.200905 7 H 3.183900 3.472606 4.094741 2.147944 2.581997 8 H 2.607971 2.416715 3.679406 2.124445 3.063595 9 C 3.599453 3.910229 4.475948 2.537037 2.842295 10 H 4.412361 4.517994 5.370189 3.450410 3.873858 11 H 3.501623 3.779545 4.285189 2.690768 3.022249 12 C 4.476870 5.044765 5.169182 3.226180 3.003474 13 H 5.296464 5.848783 5.936383 4.117787 3.852974 14 C 4.742823 5.444522 5.326513 3.429376 2.940232 15 H 4.327691 5.027928 4.906657 3.050520 2.600904 16 H 5.686387 6.450510 6.169530 4.393111 3.754028 6 7 8 9 10 6 C 0.000000 7 H 1.085487 0.000000 8 H 1.084678 1.745571 0.000000 9 C 1.545957 2.163379 2.156288 0.000000 10 H 2.160388 2.558863 2.383429 1.088415 0.000000 11 H 2.157049 3.046374 2.541973 1.084627 1.740482 12 C 2.588086 2.761681 3.484433 1.515969 2.115091 13 H 3.533018 3.803483 4.326771 2.189486 2.550052 14 C 3.006123 2.766458 4.033476 2.539096 3.142281 15 H 2.713541 2.192773 3.735947 2.833705 3.460899 16 H 4.077756 3.797780 5.105863 3.505266 4.033162 11 12 13 14 15 11 H 0.000000 12 C 2.135934 0.000000 13 H 2.448615 1.077494 0.000000 14 C 3.287607 1.317257 2.063537 0.000000 15 H 3.681743 2.103446 3.042101 1.073445 0.000000 16 H 4.158211 2.083538 2.386158 1.073450 1.822109 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 2.633677 -0.363523 -0.269875 2 1 0 3.195121 0.487224 0.069485 3 1 0 3.187694 -1.123188 -0.787729 4 6 0 1.336163 -0.471973 -0.062236 5 1 0 0.808151 -1.335415 -0.422202 6 6 0 0.497332 0.549284 0.671090 7 1 0 0.091092 0.124008 1.583445 8 1 0 1.133443 1.378476 0.961487 9 6 0 -0.659013 1.088924 -0.201629 10 1 0 -1.062233 1.987258 0.262112 11 1 0 -0.260960 1.392395 -1.163854 12 6 0 -1.813477 0.130154 -0.416421 13 1 0 -2.523002 0.454916 -1.159454 14 6 0 -2.040464 -0.998626 0.223498 15 1 0 -1.382358 -1.383358 0.979251 16 1 0 -2.912262 -1.587751 0.010904 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4723281 1.9409632 1.7249773 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 219.0154971091 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) = -231.689495071 A.U. after 11 cycles Convg = 0.5441D-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 -0.001943425 0.002635248 -0.000577646 2 1 -0.000281105 -0.000491490 -0.000194364 3 1 0.000142027 0.000383458 0.000533077 4 6 0.000380136 -0.002028744 -0.001846601 5 1 0.000737432 0.000458013 -0.000076450 6 6 0.001077828 -0.001315874 0.003038092 7 1 0.000730388 -0.000300282 0.000117866 8 1 -0.000751342 0.000276433 0.000141819 9 6 -0.001723651 -0.000366579 -0.001759828 10 1 0.000155363 -0.000274243 0.000007538 11 1 0.000837290 0.000322191 -0.000048459 12 6 0.000079746 0.000326559 0.000424149 13 1 0.000271927 -0.000268351 -0.000427501 14 6 0.000194462 0.000041621 0.000874460 15 1 -0.000111158 0.000868313 0.000145703 16 1 0.000204082 -0.000266272 -0.000351856 ------------------------------------------------------------------- Cartesian Forces: Max 0.003038092 RMS 0.000949507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003191428 RMS 0.000687661 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 10 11 Trust test= 4.48D-01 RLast= 2.24D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00133 0.00506 0.00606 0.01293 0.01422 Eigenvalues --- 0.02661 0.02760 0.02855 0.03609 0.03986 Eigenvalues --- 0.04988 0.05326 0.05849 0.09149 0.09582 Eigenvalues --- 0.12895 0.13505 0.15183 0.15364 0.15954 Eigenvalues --- 0.16012 0.16082 0.16365 0.20965 0.21940 Eigenvalues --- 0.23243 0.27074 0.28371 0.29173 0.36618 Eigenvalues --- 0.36935 0.37037 0.37203 0.37229 0.37230 Eigenvalues --- 0.37244 0.37259 0.37347 0.37418 0.54165 Eigenvalues --- 0.61428 0.898211000.000001000.000001000.00000 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=-1.02876876D-04. Quartic linear search produced a step of -0.34713. Iteration 1 RMS(Cart)= 0.01861837 RMS(Int)= 0.00017079 Iteration 2 RMS(Cart)= 0.00028557 RMS(Int)= 0.00001687 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03016 0.00034 0.00043 0.00038 0.00081 2.03097 R2 2.02844 -0.00001 0.00016 -0.00013 0.00003 2.02847 R3 2.49158 -0.00319 -0.00242 -0.00190 -0.00431 2.48727 R4 2.02994 0.00064 -0.00068 0.00225 0.00157 2.03151 R5 2.85616 -0.00049 -0.00001 -0.00128 -0.00128 2.85487 R6 2.05127 -0.00048 -0.00003 -0.00038 -0.00041 2.05086 R7 2.04975 0.00004 -0.00100 0.00099 -0.00002 2.04973 R8 2.92144 -0.00019 0.00138 -0.00239 -0.00101 2.92043 R9 2.05681 -0.00011 0.00020 -0.00051 -0.00031 2.05650 R10 2.04965 0.00055 0.00182 -0.00013 0.00169 2.05134 R11 2.86477 0.00018 -0.00073 0.00020 -0.00052 2.86425 R12 2.03617 -0.00047 -0.00021 -0.00059 -0.00080 2.03537 R13 2.48925 -0.00064 -0.00142 0.00031 -0.00111 2.48815 R14 2.02852 -0.00080 -0.00026 -0.00155 -0.00181 2.02671 R15 2.02853 -0.00007 0.00009 -0.00013 -0.00004 2.02849 A1 2.02985 0.00007 0.00040 -0.00058 -0.00018 2.02967 A2 2.12902 -0.00007 -0.00126 0.00130 0.00004 2.12906 A3 2.12431 0.00001 0.00086 -0.00072 0.00013 2.12445 A4 2.09101 -0.00001 -0.00198 0.00156 -0.00043 2.09058 A5 2.17365 -0.00096 -0.00519 0.00234 -0.00287 2.17078 A6 2.01852 0.00097 0.00700 -0.00386 0.00313 2.02164 A7 1.92920 -0.00065 0.00022 -0.00688 -0.00666 1.92255 A8 1.89754 0.00119 0.00310 0.00543 0.00854 1.90608 A9 1.95745 -0.00073 -0.00312 0.00381 0.00068 1.95813 A10 1.86916 -0.00018 -0.00034 -0.00014 -0.00046 1.86869 A11 1.90848 0.00073 0.00210 -0.00158 0.00052 1.90900 A12 1.89963 -0.00034 -0.00187 -0.00068 -0.00258 1.89706 A13 1.90147 -0.00070 0.00075 -0.00241 -0.00168 1.89979 A14 1.90072 -0.00067 -0.00356 -0.00076 -0.00432 1.89640 A15 2.01400 0.00215 0.00729 0.00269 0.00998 2.02397 A16 1.85773 0.00046 0.00052 0.00046 0.00099 1.85873 A17 1.87574 -0.00005 -0.00202 0.00525 0.00324 1.87899 A18 1.90788 -0.00128 -0.00340 -0.00531 -0.00870 1.89918 A19 1.99166 -0.00018 -0.00617 0.00388 -0.00228 1.98938 A20 2.21975 0.00084 0.00822 -0.00307 0.00516 2.22491 A21 2.07124 -0.00065 -0.00191 -0.00075 -0.00266 2.06858 A22 2.14540 0.00021 0.00191 -0.00086 0.00106 2.14647 A23 2.11067 0.00035 0.00103 0.00097 0.00202 2.11268 A24 2.02711 -0.00056 -0.00297 -0.00012 -0.00308 2.02403 D1 3.13509 0.00010 0.00130 -0.00452 -0.00326 3.13183 D2 -0.01139 0.00074 0.01518 0.00790 0.02312 0.01173 D3 -0.00761 0.00026 -0.00005 0.00276 0.00267 -0.00494 D4 3.12909 0.00090 0.01383 0.01518 0.02905 -3.12504 D5 -2.01859 -0.00032 -0.02873 0.05006 0.02137 -1.99722 D6 0.02838 -0.00021 -0.02716 0.04918 0.02203 0.05041 D7 2.12988 -0.00029 -0.02941 0.05437 0.02499 2.15488 D8 1.11830 0.00029 -0.01521 0.06203 0.04680 1.16509 D9 -3.11792 0.00040 -0.01364 0.06114 0.04746 -3.07046 D10 -1.01641 0.00032 -0.01589 0.06633 0.05042 -0.96599 D11 -2.88623 -0.00037 -0.01211 -0.00669 -0.01880 -2.90504 D12 -0.86669 -0.00056 -0.01302 -0.00787 -0.02088 -0.88757 D13 1.28592 -0.00124 -0.01513 -0.01354 -0.02866 1.25726 D14 1.25051 0.00043 -0.01175 0.00063 -0.01114 1.23937 D15 -3.01313 0.00023 -0.01266 -0.00055 -0.01322 -3.02635 D16 -0.86053 -0.00044 -0.01478 -0.00622 -0.02099 -0.88152 D17 -0.78594 0.00043 -0.01146 0.00206 -0.00942 -0.79536 D18 1.23360 0.00023 -0.01237 0.00088 -0.01150 1.22211 D19 -2.89698 -0.00045 -0.01448 -0.00479 -0.01927 -2.91625 D20 -2.96577 0.00040 -0.00332 0.02655 0.02325 -2.94252 D21 0.21196 0.00013 -0.00965 0.02468 0.01504 0.22700 D22 1.19249 -0.00009 -0.00765 0.02392 0.01625 1.20873 D23 -1.91297 -0.00036 -0.01398 0.02205 0.00803 -1.90494 D24 -0.81695 0.00005 -0.00549 0.02329 0.01781 -0.79914 D25 2.36078 -0.00022 -0.01182 0.02142 0.00960 2.37037 D26 -0.03205 0.00018 -0.00305 0.00920 0.00614 -0.02591 D27 3.10641 0.00030 0.00276 0.00383 0.00658 3.11299 D28 -3.13605 -0.00011 -0.00961 0.00718 -0.00242 -3.13847 D29 0.00241 0.00001 -0.00380 0.00181 -0.00198 0.00044 Item Value Threshold Converged? Maximum Force 0.003191 0.000450 NO RMS Force 0.000688 0.000300 NO Maximum Displacement 0.060779 0.001800 NO RMS Displacement 0.018534 0.001200 NO Predicted change in Energy=-1.131483D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127055 -0.862297 0.156864 2 1 0 -0.205835 -1.685380 0.762499 3 1 0 1.166466 -0.859076 -0.111176 4 6 0 -0.690801 0.092980 -0.231675 5 1 0 -0.317833 0.904787 -0.829635 6 6 0 -2.156828 0.159069 0.127090 7 1 0 -2.765406 0.045598 -0.764296 8 1 0 -2.400540 -0.667130 0.786261 9 6 0 -2.525545 1.482608 0.834638 10 1 0 -3.513501 1.380199 1.279324 11 1 0 -1.833160 1.642228 1.655294 12 6 0 -2.540988 2.720585 -0.039719 13 1 0 -2.608762 3.644176 0.510252 14 6 0 -2.511063 2.772846 -1.355013 15 1 0 -2.447285 1.898471 -1.972774 16 1 0 -2.552584 3.712198 -1.872840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074745 0.000000 3 H 1.073421 1.824636 0.000000 4 C 1.316208 2.094311 2.090543 0.000000 5 H 2.072122 3.042433 2.414651 1.075031 0.000000 6 C 2.502038 2.759006 3.483917 1.510734 2.203025 7 H 3.168460 3.446563 4.087129 2.142410 2.594820 8 H 2.612080 2.419530 3.683173 2.130063 3.069154 9 C 3.604753 3.927138 4.473142 2.536607 2.824478 10 H 4.420673 4.539332 5.371214 3.450752 3.858240 11 H 3.515734 3.810282 4.286572 2.695516 3.002484 12 C 4.471481 5.050646 5.154056 3.219371 2.977165 13 H 5.283737 5.851655 5.909129 4.103660 3.814172 14 C 4.739167 5.447359 5.316222 3.428837 2.928468 15 H 4.334099 5.034859 4.912108 3.062101 2.613186 16 H 5.676809 6.448728 6.150719 4.388439 3.736836 6 7 8 9 10 6 C 0.000000 7 H 1.085271 0.000000 8 H 1.084669 1.745089 0.000000 9 C 1.545423 2.163127 2.153912 0.000000 10 H 2.158556 2.552879 2.381880 1.088251 0.000000 11 H 2.154050 3.045115 2.531852 1.085520 1.741711 12 C 2.595529 2.780455 3.489783 1.515693 2.117142 13 H 3.535114 3.820834 4.325147 2.187357 2.556485 14 C 3.025548 2.802056 4.053480 2.541553 3.143895 15 H 2.742136 2.234895 3.767860 2.839125 3.461440 16 H 4.096470 3.836420 5.125666 3.507455 4.037044 11 12 13 14 15 11 H 0.000000 12 C 2.130010 0.000000 13 H 2.433203 1.077071 0.000000 14 C 3.286304 1.316672 2.061062 0.000000 15 H 3.688589 2.102702 3.039570 1.072487 0.000000 16 H 4.153321 2.084170 2.384725 1.073430 1.819528 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 2.629434 -0.379582 -0.265048 2 1 0 3.203535 0.460276 0.081539 3 1 0 3.171383 -1.139984 -0.794492 4 6 0 1.332826 -0.470914 -0.057998 5 1 0 0.791679 -1.322823 -0.428273 6 6 0 0.508163 0.571490 0.660083 7 1 0 0.117498 0.165405 1.587600 8 1 0 1.143471 1.410548 0.922517 9 6 0 -0.662312 1.088488 -0.206538 10 1 0 -1.067213 1.989212 0.250672 11 1 0 -0.272828 1.383225 -1.175964 12 6 0 -1.811295 0.122117 -0.414602 13 1 0 -2.512357 0.431928 -1.171313 14 6 0 -2.042312 -0.999603 0.235013 15 1 0 -1.393997 -1.373607 1.003152 16 1 0 -2.908198 -1.596157 0.019104 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4314776 1.9436504 1.7238746 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 218.9998119147 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) = -231.689591105 A.U. after 10 cycles Convg = 0.8115D-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 0.000204917 0.000240412 0.000366087 2 1 -0.000015848 -0.000078787 -0.000048830 3 1 -0.000015679 -0.000227234 -0.000212476 4 6 -0.000035463 0.000833322 0.000308366 5 1 -0.000082045 -0.000186284 -0.000141791 6 6 -0.000103963 -0.000304292 -0.000257599 7 1 -0.000240264 -0.000033502 -0.000093120 8 1 0.000067191 0.000059508 -0.000121684 9 6 -0.000474690 -0.000105456 -0.000269773 10 1 0.000120453 -0.000007776 0.000048515 11 1 0.000198969 -0.000021603 0.000036740 12 6 0.000301359 0.000330255 0.000416193 13 1 -0.000030799 -0.000060414 -0.000092301 14 6 0.000057378 -0.000157402 0.000213636 15 1 -0.000034982 -0.000208033 -0.000079005 16 1 0.000083466 -0.000072715 -0.000072958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833322 RMS 0.000221168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000972223 RMS 0.000257662 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 10 11 12 Trust test= 8.49D-01 RLast= 1.22D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00158 0.00514 0.00614 0.01297 0.01489 Eigenvalues --- 0.02669 0.02823 0.02929 0.03621 0.03920 Eigenvalues --- 0.04966 0.05325 0.05809 0.09157 0.09635 Eigenvalues --- 0.12915 0.13436 0.15204 0.15383 0.15963 Eigenvalues --- 0.15996 0.16084 0.16319 0.21005 0.22019 Eigenvalues --- 0.22414 0.27129 0.28295 0.29140 0.36572 Eigenvalues --- 0.36835 0.37086 0.37132 0.37229 0.37231 Eigenvalues --- 0.37243 0.37274 0.37383 0.37481 0.54165 Eigenvalues --- 0.60997 0.908911000.000001000.000001000.00000 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=-2.48252736D-05. Quartic linear search produced a step of -0.12972. Iteration 1 RMS(Cart)= 0.01635670 RMS(Int)= 0.00017571 Iteration 2 RMS(Cart)= 0.00021268 RMS(Int)= 0.00000246 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03097 0.00004 -0.00010 0.00032 0.00021 2.03119 R2 2.02847 0.00004 0.00000 0.00007 0.00007 2.02854 R3 2.48727 0.00019 0.00056 -0.00028 0.00028 2.48756 R4 2.03151 -0.00009 -0.00020 0.00026 0.00006 2.03157 R5 2.85487 -0.00004 0.00017 -0.00008 0.00008 2.85496 R6 2.05086 0.00021 0.00005 0.00019 0.00024 2.05111 R7 2.04973 -0.00013 0.00000 -0.00014 -0.00014 2.04959 R8 2.92043 -0.00022 0.00013 0.00003 0.00016 2.92058 R9 2.05650 -0.00009 0.00004 -0.00037 -0.00033 2.05616 R10 2.05134 0.00015 -0.00022 0.00060 0.00038 2.05172 R11 2.86425 -0.00036 0.00007 -0.00023 -0.00016 2.86408 R12 2.03537 -0.00010 0.00010 -0.00043 -0.00033 2.03504 R13 2.48815 -0.00008 0.00014 -0.00006 0.00008 2.48823 R14 2.02671 0.00021 0.00023 -0.00056 -0.00033 2.02638 R15 2.02849 -0.00003 0.00000 -0.00009 -0.00008 2.02840 A1 2.02967 -0.00007 0.00002 -0.00070 -0.00068 2.02898 A2 2.12906 -0.00004 -0.00001 0.00007 0.00005 2.12911 A3 2.12445 0.00011 -0.00002 0.00066 0.00064 2.12508 A4 2.09058 0.00000 0.00006 -0.00024 -0.00019 2.09039 A5 2.17078 -0.00001 0.00037 -0.00058 -0.00021 2.17057 A6 2.02164 0.00001 -0.00041 0.00094 0.00053 2.02217 A7 1.92255 0.00029 0.00086 0.00042 0.00128 1.92383 A8 1.90608 0.00030 -0.00111 0.00055 -0.00056 1.90551 A9 1.95813 -0.00091 -0.00009 -0.00043 -0.00051 1.95761 A10 1.86869 -0.00015 0.00006 -0.00018 -0.00012 1.86858 A11 1.90900 0.00026 -0.00007 0.00040 0.00034 1.90934 A12 1.89706 0.00024 0.00033 -0.00077 -0.00044 1.89662 A13 1.89979 0.00025 0.00022 0.00018 0.00040 1.90018 A14 1.89640 0.00014 0.00056 -0.00263 -0.00208 1.89432 A15 2.02397 -0.00081 -0.00129 0.00296 0.00167 2.02564 A16 1.85873 -0.00009 -0.00013 0.00020 0.00007 1.85880 A17 1.87899 0.00041 -0.00042 0.00229 0.00187 1.88086 A18 1.89918 0.00014 0.00113 -0.00313 -0.00200 1.89717 A19 1.98938 0.00054 0.00030 0.00094 0.00123 1.99061 A20 2.22491 -0.00097 -0.00067 -0.00037 -0.00104 2.22386 A21 2.06858 0.00044 0.00034 -0.00043 -0.00009 2.06849 A22 2.14647 -0.00014 -0.00014 -0.00010 -0.00024 2.14623 A23 2.11268 0.00018 -0.00026 0.00124 0.00098 2.11366 A24 2.02403 -0.00003 0.00040 -0.00114 -0.00074 2.02329 D1 3.13183 0.00015 0.00042 0.00808 0.00850 3.14032 D2 0.01173 0.00000 -0.00300 0.00155 -0.00144 0.01028 D3 -0.00494 -0.00018 -0.00035 -0.00009 -0.00044 -0.00538 D4 -3.12504 -0.00033 -0.00377 -0.00661 -0.01038 -3.13542 D5 -1.99722 -0.00009 -0.00277 -0.02238 -0.02515 -2.02237 D6 0.05041 0.00008 -0.00286 -0.02202 -0.02488 0.02553 D7 2.15488 -0.00001 -0.00324 -0.02290 -0.02614 2.12874 D8 1.16509 -0.00024 -0.00607 -0.02865 -0.03472 1.13037 D9 -3.07046 -0.00007 -0.00616 -0.02830 -0.03445 -3.10491 D10 -0.96599 -0.00015 -0.00654 -0.02917 -0.03572 -1.00171 D11 -2.90504 -0.00007 0.00244 -0.00083 0.00161 -2.90342 D12 -0.88757 0.00004 0.00271 -0.00192 0.00079 -0.88678 D13 1.25726 -0.00024 0.00372 -0.00604 -0.00233 1.25493 D14 1.23937 -0.00001 0.00144 -0.00136 0.00009 1.23946 D15 -3.02635 0.00010 0.00171 -0.00245 -0.00074 -3.02709 D16 -0.88152 -0.00018 0.00272 -0.00658 -0.00385 -0.88537 D17 -0.79536 -0.00011 0.00122 -0.00094 0.00028 -0.79507 D18 1.22211 0.00000 0.00149 -0.00203 -0.00054 1.22157 D19 -2.91625 -0.00028 0.00250 -0.00616 -0.00366 -2.91990 D20 -2.94252 0.00012 -0.00302 -0.00397 -0.00698 -2.94950 D21 0.22700 0.00008 -0.00195 -0.00999 -0.01194 0.21506 D22 1.20873 0.00003 -0.00211 -0.00799 -0.01010 1.19863 D23 -1.90494 -0.00001 -0.00104 -0.01402 -0.01506 -1.91999 D24 -0.79914 -0.00016 -0.00231 -0.00783 -0.01013 -0.80928 D25 2.37037 -0.00020 -0.00124 -0.01385 -0.01509 2.35528 D26 -0.02591 0.00006 -0.00080 0.00603 0.00523 -0.02068 D27 3.11299 0.00009 -0.00085 0.00802 0.00716 3.12015 D28 -3.13847 0.00002 0.00031 -0.00025 0.00006 -3.13840 D29 0.00044 0.00005 0.00026 0.00174 0.00199 0.00243 Item Value Threshold Converged? Maximum Force 0.000972 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.072256 0.001800 NO RMS Displacement 0.016372 0.001200 NO Predicted change in Energy=-1.453417D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128072 -0.851373 0.165294 2 1 0 -0.196929 -1.661308 0.792749 3 1 0 1.164290 -0.854179 -0.114978 4 6 0 -0.697216 0.089918 -0.241729 5 1 0 -0.333514 0.884540 -0.867872 6 6 0 -2.161965 0.155723 0.122456 7 1 0 -2.775019 0.043260 -0.766143 8 1 0 -2.402653 -0.671088 0.781850 9 6 0 -2.527014 1.478300 0.833879 10 1 0 -3.512457 1.375660 1.283624 11 1 0 -1.829709 1.634407 1.651306 12 6 0 -2.542461 2.719719 -0.035435 13 1 0 -2.614552 3.641422 0.516812 14 6 0 -2.502688 2.776224 -1.350337 15 1 0 -2.434150 1.903845 -1.970108 16 1 0 -2.538646 3.716794 -1.866274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074857 0.000000 3 H 1.073456 1.824374 0.000000 4 C 1.316357 2.094570 2.091074 0.000000 5 H 2.072170 3.042639 2.415245 1.075062 0.000000 6 C 2.502069 2.759033 3.484287 1.510778 2.203442 7 H 3.177402 3.461538 4.092380 2.143468 2.584386 8 H 2.610979 2.417824 3.682514 2.129638 3.069674 9 C 3.594977 3.910003 4.468390 2.536276 2.839004 10 H 4.411779 4.522926 5.366585 3.450423 3.869860 11 H 3.495746 3.776881 4.275144 2.692874 3.024427 12 C 4.463714 5.037937 5.149668 3.219214 2.990030 13 H 5.275487 5.834380 5.906711 4.106671 3.836780 14 C 4.730486 5.440683 5.305908 3.421254 2.918314 15 H 4.326216 5.034764 4.898671 3.048699 2.581972 16 H 5.666287 6.440343 6.137798 4.379982 3.725732 6 7 8 9 10 6 C 0.000000 7 H 1.085399 0.000000 8 H 1.084596 1.745059 0.000000 9 C 1.545507 2.163543 2.153611 0.000000 10 H 2.158792 2.553556 2.381726 1.088074 0.000000 11 H 2.152738 3.044573 2.529729 1.085721 1.741775 12 C 2.596879 2.784143 3.490712 1.515607 2.118326 13 H 3.537011 3.823414 4.325840 2.187988 2.554978 14 C 3.025266 2.807942 4.054650 2.540866 3.149439 15 H 2.740226 2.242209 3.768892 2.837614 3.468213 16 H 4.096115 3.842006 5.126847 3.507394 4.043646 11 12 13 14 15 11 H 0.000000 12 C 2.128618 0.000000 13 H 2.435398 1.076899 0.000000 14 C 3.281236 1.316717 2.060904 0.000000 15 H 3.681384 2.102461 3.039159 1.072314 0.000000 16 H 4.148771 2.084741 2.385485 1.073385 1.818924 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 2.622782 -0.377435 -0.275814 2 1 0 3.194458 0.474820 0.043820 3 1 0 3.165496 -1.147104 -0.790965 4 6 0 1.330469 -0.476363 -0.045730 5 1 0 0.793237 -1.344527 -0.382525 6 6 0 0.508163 0.572628 0.665524 7 1 0 0.114750 0.174240 1.595366 8 1 0 1.146059 1.411102 0.923202 9 6 0 -0.658958 1.088588 -0.206373 10 1 0 -1.061032 1.993931 0.243732 11 1 0 -0.264562 1.375391 -1.176417 12 6 0 -1.810323 0.125397 -0.415395 13 1 0 -2.512066 0.437385 -1.170333 14 6 0 -2.039328 -0.999678 0.229202 15 1 0 -1.390145 -1.375833 0.995313 16 1 0 -2.903029 -1.598233 0.010322 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4038874 1.9497317 1.7280291 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 219.0526510640 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) = -231.689601194 A.U. after 10 cycles Convg = 0.5254D-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 -0.000051587 -0.000058566 -0.000052748 2 1 -0.000001539 0.000102820 0.000075733 3 1 0.000030871 0.000064151 0.000086222 4 6 -0.000158900 0.000210660 -0.000601789 5 1 0.000046379 -0.000036646 0.000314100 6 6 -0.000003170 -0.000031398 -0.000062100 7 1 -0.000012607 -0.000028869 -0.000113387 8 1 0.000031100 0.000084434 -0.000003732 9 6 -0.000261985 0.000089534 0.000153276 10 1 -0.000012319 0.000050790 0.000002590 11 1 0.000034338 -0.000037770 0.000083295 12 6 0.000478633 0.000033974 -0.000073825 13 1 -0.000038150 -0.000045922 0.000071738 14 6 0.000064750 -0.000051885 0.000262515 15 1 -0.000026872 -0.000343241 -0.000136269 16 1 -0.000118943 -0.000002066 -0.000005618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601789 RMS 0.000156947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001061310 RMS 0.000227962 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 Trust test= 6.94D-01 RLast= 8.23D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00156 0.00513 0.00641 0.01392 0.01722 Eigenvalues --- 0.02710 0.02822 0.03580 0.03694 0.03798 Eigenvalues --- 0.05004 0.05336 0.05735 0.09163 0.09631 Eigenvalues --- 0.13043 0.13475 0.15205 0.15349 0.15959 Eigenvalues --- 0.16005 0.16087 0.16253 0.20817 0.21787 Eigenvalues --- 0.22137 0.27093 0.28215 0.29040 0.36522 Eigenvalues --- 0.36745 0.37063 0.37138 0.37229 0.37231 Eigenvalues --- 0.37244 0.37301 0.37399 0.37619 0.54122 Eigenvalues --- 0.59847 0.802281000.000001000.000001000.00000 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=-6.87154859D-06. Quartic linear search produced a step of -0.23340. Iteration 1 RMS(Cart)= 0.00319942 RMS(Int)= 0.00000547 Iteration 2 RMS(Cart)= 0.00000834 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03119 -0.00003 -0.00005 0.00001 -0.00004 2.03114 R2 2.02854 0.00001 -0.00002 0.00006 0.00004 2.02858 R3 2.48756 -0.00006 -0.00007 -0.00034 -0.00041 2.48715 R4 2.03157 -0.00019 -0.00001 -0.00041 -0.00042 2.03115 R5 2.85496 -0.00010 -0.00002 -0.00027 -0.00029 2.85467 R6 2.05111 0.00010 -0.00006 0.00038 0.00032 2.05143 R7 2.04959 -0.00007 0.00003 -0.00027 -0.00024 2.04935 R8 2.92058 -0.00013 -0.00004 0.00009 0.00006 2.92064 R9 2.05616 0.00001 0.00008 -0.00013 -0.00005 2.05611 R10 2.05172 0.00008 -0.00009 0.00042 0.00033 2.05204 R11 2.86408 -0.00041 0.00004 -0.00038 -0.00034 2.86375 R12 2.03504 0.00000 0.00008 -0.00023 -0.00016 2.03489 R13 2.48823 -0.00014 -0.00002 -0.00025 -0.00027 2.48797 R14 2.02638 0.00036 0.00008 0.00032 0.00039 2.02677 R15 2.02840 0.00000 0.00002 -0.00001 0.00001 2.02841 A1 2.02898 0.00003 0.00016 0.00007 0.00023 2.02922 A2 2.12911 -0.00005 -0.00001 -0.00041 -0.00042 2.12870 A3 2.12508 0.00002 -0.00015 0.00033 0.00019 2.12527 A4 2.09039 0.00000 0.00004 -0.00019 -0.00015 2.09024 A5 2.17057 -0.00013 0.00005 -0.00073 -0.00068 2.16989 A6 2.02217 0.00013 -0.00012 0.00087 0.00075 2.02292 A7 1.92383 0.00009 -0.00030 0.00077 0.00047 1.92431 A8 1.90551 0.00023 0.00013 -0.00019 -0.00006 1.90545 A9 1.95761 -0.00056 0.00012 -0.00147 -0.00135 1.95626 A10 1.86858 -0.00006 0.00003 0.00017 0.00020 1.86877 A11 1.90934 0.00022 -0.00008 0.00110 0.00102 1.91036 A12 1.89662 0.00011 0.00010 -0.00032 -0.00022 1.89640 A13 1.90018 0.00037 -0.00009 0.00089 0.00080 1.90099 A14 1.89432 0.00023 0.00048 -0.00068 -0.00020 1.89413 A15 2.02564 -0.00106 -0.00039 -0.00098 -0.00137 2.02427 A16 1.85880 -0.00014 -0.00002 0.00011 0.00009 1.85889 A17 1.88086 0.00032 -0.00044 0.00056 0.00012 1.88098 A18 1.89717 0.00034 0.00047 0.00020 0.00067 1.89784 A19 1.99061 0.00027 -0.00029 0.00062 0.00034 1.99095 A20 2.22386 -0.00071 0.00024 -0.00130 -0.00105 2.22281 A21 2.06849 0.00044 0.00002 0.00064 0.00066 2.06915 A22 2.14623 -0.00012 0.00006 -0.00036 -0.00030 2.14593 A23 2.11366 0.00006 -0.00023 0.00048 0.00025 2.11391 A24 2.02329 0.00006 0.00017 -0.00012 0.00005 2.02335 D1 3.14032 -0.00019 -0.00198 -0.00280 -0.00478 3.13554 D2 0.01028 -0.00001 0.00034 0.00158 0.00191 0.01220 D3 -0.00538 0.00000 0.00010 -0.00243 -0.00233 -0.00771 D4 -3.13542 0.00019 0.00242 0.00194 0.00437 -3.13105 D5 -2.02237 -0.00015 0.00587 -0.00872 -0.00285 -2.02522 D6 0.02553 -0.00004 0.00581 -0.00818 -0.00237 0.02316 D7 2.12874 -0.00011 0.00610 -0.00966 -0.00356 2.12518 D8 1.13037 0.00003 0.00810 -0.00449 0.00361 1.13398 D9 -3.10491 0.00015 0.00804 -0.00395 0.00409 -3.10082 D10 -1.00171 0.00007 0.00834 -0.00543 0.00290 -0.99880 D11 -2.90342 -0.00014 -0.00038 0.00260 0.00223 -2.90120 D12 -0.88678 0.00002 -0.00018 0.00284 0.00266 -0.88413 D13 1.25493 -0.00011 0.00054 0.00186 0.00241 1.25734 D14 1.23946 -0.00002 -0.00002 0.00184 0.00182 1.24127 D15 -3.02709 0.00013 0.00017 0.00207 0.00225 -3.02484 D16 -0.88537 0.00001 0.00090 0.00110 0.00200 -0.88338 D17 -0.79507 -0.00014 -0.00007 0.00121 0.00114 -0.79393 D18 1.22157 0.00002 0.00013 0.00145 0.00157 1.22314 D19 -2.91990 -0.00011 0.00085 0.00047 0.00132 -2.91858 D20 -2.94950 0.00005 0.00163 -0.00260 -0.00097 -2.95047 D21 0.21506 0.00014 0.00279 -0.00103 0.00176 0.21682 D22 1.19863 0.00004 0.00236 -0.00353 -0.00117 1.19746 D23 -1.91999 0.00013 0.00351 -0.00195 0.00156 -1.91843 D24 -0.80928 -0.00013 0.00237 -0.00405 -0.00168 -0.81096 D25 2.35528 -0.00005 0.00352 -0.00247 0.00105 2.35633 D26 -0.02068 0.00000 -0.00122 -0.00085 -0.00207 -0.02275 D27 3.12015 -0.00015 -0.00167 -0.00104 -0.00271 3.11744 D28 -3.13840 0.00009 -0.00001 0.00079 0.00077 -3.13763 D29 0.00243 -0.00006 -0.00047 0.00060 0.00013 0.00256 Item Value Threshold Converged? Maximum Force 0.001061 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.009886 0.001800 NO RMS Displacement 0.003202 0.001200 NO Predicted change in Energy=-4.464017D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126808 -0.850828 0.165973 2 1 0 -0.200062 -1.660618 0.792605 3 1 0 1.164274 -0.852422 -0.109747 4 6 0 -0.697462 0.090163 -0.243106 5 1 0 -0.331282 0.887012 -0.864573 6 6 0 -2.162362 0.156175 0.119792 7 1 0 -2.775175 0.045590 -0.769418 8 1 0 -2.403930 -0.671264 0.777870 9 6 0 -2.525144 1.477973 0.833881 10 1 0 -3.509918 1.376327 1.285245 11 1 0 -1.825981 1.632216 1.650306 12 6 0 -2.540485 2.719454 -0.035034 13 1 0 -2.611697 3.641184 0.517120 14 6 0 -2.504357 2.774752 -1.349952 15 1 0 -2.437586 1.901449 -1.968973 16 1 0 -2.542250 3.714699 -1.866896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074835 0.000000 3 H 1.073480 1.824508 0.000000 4 C 1.316142 2.094119 2.091007 0.000000 5 H 2.071704 3.042018 2.414970 1.074839 0.000000 6 C 2.501297 2.757541 3.483742 1.510624 2.203623 7 H 3.178054 3.461541 4.094002 2.143801 2.586438 8 H 2.609846 2.415796 3.681407 2.129364 3.069481 9 C 3.591973 3.906208 4.464636 2.535023 2.836726 10 H 4.408942 4.518946 5.362965 3.449635 3.868447 11 H 3.490292 3.771209 4.267650 2.690073 3.018953 12 C 4.461140 5.034639 5.146758 3.217639 2.987735 13 H 5.272655 5.831036 5.902831 4.105118 3.833384 14 C 4.729259 5.438091 5.305973 3.420087 2.919146 15 H 4.325407 5.032012 4.900400 3.047525 2.585594 16 H 5.665728 6.438387 6.138769 4.379178 3.726774 6 7 8 9 10 6 C 0.000000 7 H 1.085571 0.000000 8 H 1.084470 1.745223 0.000000 9 C 1.545537 2.164442 2.153381 0.000000 10 H 2.159389 2.555847 2.381863 1.088045 0.000000 11 H 2.152748 3.045229 2.530057 1.085895 1.741951 12 C 2.595640 2.782796 3.489474 1.515429 2.118237 13 H 3.536250 3.822330 4.325317 2.187992 2.554681 14 C 3.022260 2.803336 4.051264 2.539921 3.148176 15 H 2.735813 2.235423 3.763660 2.836017 3.466351 16 H 4.093207 3.836806 5.123534 3.506770 4.042322 11 12 13 14 15 11 H 0.000000 12 C 2.129078 0.000000 13 H 2.436681 1.076815 0.000000 14 C 3.281331 1.316576 2.061112 0.000000 15 H 3.680453 2.102342 3.039350 1.072523 0.000000 16 H 4.149758 2.084763 2.386160 1.073391 1.819135 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 2.621668 -0.376190 -0.275906 2 1 0 3.192138 0.475814 0.046467 3 1 0 3.164766 -1.142393 -0.795843 4 6 0 1.329797 -0.477368 -0.045549 5 1 0 0.792794 -1.342847 -0.388844 6 6 0 0.507103 0.569821 0.667581 7 1 0 0.111991 0.169307 1.595987 8 1 0 1.144908 1.407343 0.928040 9 6 0 -0.657465 1.088292 -0.206292 10 1 0 -1.059632 1.993931 0.243064 11 1 0 -0.260464 1.374840 -1.175544 12 6 0 -1.808888 0.125829 -0.417041 13 1 0 -2.510000 0.438362 -1.172221 14 6 0 -2.039268 -0.997913 0.229102 15 1 0 -1.390401 -1.373434 0.996083 16 1 0 -2.903779 -1.595754 0.011446 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4096241 1.9508669 1.7301386 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 219.1080589338 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) = -231.689606656 A.U. after 9 cycles Convg = 0.4746D-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 0.000173345 -0.000217173 0.000082701 2 1 0.000020203 0.000003739 -0.000005421 3 1 -0.000001932 0.000011636 0.000035501 4 6 -0.000130121 0.000433267 -0.000184954 5 1 -0.000031715 -0.000019467 -0.000000060 6 6 -0.000104950 -0.000061398 -0.000137576 7 1 0.000014227 0.000029929 0.000070080 8 1 0.000013794 -0.000021846 -0.000001953 9 6 -0.000115317 0.000050799 0.000125099 10 1 -0.000026029 0.000019217 -0.000018895 11 1 -0.000053910 -0.000041663 -0.000011490 12 6 0.000224676 0.000018188 0.000072412 13 1 0.000020810 0.000026483 0.000061323 14 6 0.000085636 -0.000066330 -0.000020191 15 1 -0.000038491 -0.000164012 -0.000068657 16 1 -0.000050228 -0.000001370 0.000002083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433267 RMS 0.000103376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000637415 RMS 0.000139656 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 Trust test= 1.22D+00 RLast= 1.36D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00163 0.00546 0.00655 0.01393 0.01881 Eigenvalues --- 0.02741 0.02828 0.03467 0.03685 0.03843 Eigenvalues --- 0.05044 0.05354 0.05546 0.09149 0.09581 Eigenvalues --- 0.12870 0.13593 0.15210 0.15468 0.15951 Eigenvalues --- 0.16013 0.16064 0.16172 0.20143 0.21545 Eigenvalues --- 0.22182 0.26546 0.28399 0.28640 0.36294 Eigenvalues --- 0.36760 0.37119 0.37188 0.37221 0.37231 Eigenvalues --- 0.37250 0.37262 0.37395 0.38250 0.45694 Eigenvalues --- 0.54235 0.651191000.000001000.000001000.00000 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=-4.73105433D-06. Quartic linear search produced a step of 0.28523. Iteration 1 RMS(Cart)= 0.00343041 RMS(Int)= 0.00000547 Iteration 2 RMS(Cart)= 0.00000806 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03114 -0.00001 -0.00001 0.00000 -0.00001 2.03113 R2 2.02858 -0.00001 0.00001 0.00000 0.00001 2.02859 R3 2.48715 0.00030 -0.00012 0.00057 0.00046 2.48761 R4 2.03115 -0.00003 -0.00012 -0.00011 -0.00023 2.03092 R5 2.85467 0.00004 -0.00008 -0.00011 -0.00019 2.85447 R6 2.05143 -0.00007 0.00009 -0.00005 0.00004 2.05147 R7 2.04935 0.00001 -0.00007 0.00002 -0.00005 2.04931 R8 2.92064 -0.00008 0.00002 0.00030 0.00031 2.92096 R9 2.05611 0.00001 -0.00002 -0.00002 -0.00004 2.05607 R10 2.05204 -0.00005 0.00009 -0.00001 0.00009 2.05213 R11 2.86375 -0.00018 -0.00010 0.00022 0.00012 2.86387 R12 2.03489 0.00005 -0.00005 -0.00001 -0.00005 2.03483 R13 2.48797 0.00008 -0.00008 0.00013 0.00006 2.48803 R14 2.02677 0.00017 0.00011 0.00015 0.00026 2.02704 R15 2.02841 0.00000 0.00000 0.00001 0.00001 2.02843 A1 2.02922 -0.00002 0.00007 -0.00025 -0.00019 2.02903 A2 2.12870 0.00002 -0.00012 0.00007 -0.00005 2.12865 A3 2.12527 0.00000 0.00005 0.00018 0.00024 2.12551 A4 2.09024 0.00001 -0.00004 0.00027 0.00023 2.09047 A5 2.16989 0.00002 -0.00019 0.00001 -0.00019 2.16970 A6 2.02292 -0.00003 0.00021 -0.00027 -0.00006 2.02286 A7 1.92431 0.00009 0.00014 0.00035 0.00048 1.92479 A8 1.90545 0.00016 -0.00002 -0.00006 -0.00008 1.90537 A9 1.95626 -0.00040 -0.00039 -0.00080 -0.00119 1.95507 A10 1.86877 -0.00005 0.00006 0.00016 0.00021 1.86899 A11 1.91036 0.00009 0.00029 -0.00015 0.00014 1.91050 A12 1.89640 0.00013 -0.00006 0.00056 0.00049 1.89689 A13 1.90099 0.00021 0.00023 0.00044 0.00067 1.90166 A14 1.89413 0.00014 -0.00006 -0.00076 -0.00082 1.89331 A15 2.02427 -0.00064 -0.00039 -0.00048 -0.00087 2.02340 A16 1.85889 -0.00008 0.00003 0.00000 0.00003 1.85892 A17 1.88098 0.00022 0.00003 0.00048 0.00052 1.88149 A18 1.89784 0.00018 0.00019 0.00036 0.00055 1.89839 A19 1.99095 0.00017 0.00010 0.00045 0.00054 1.99149 A20 2.22281 -0.00041 -0.00030 -0.00074 -0.00104 2.22177 A21 2.06915 0.00024 0.00019 0.00027 0.00046 2.06961 A22 2.14593 -0.00005 -0.00009 -0.00020 -0.00029 2.14564 A23 2.11391 0.00002 0.00007 0.00025 0.00032 2.11423 A24 2.02335 0.00003 0.00001 -0.00005 -0.00004 2.02331 D1 3.13554 -0.00001 -0.00136 0.00062 -0.00074 3.13480 D2 0.01220 0.00001 0.00055 0.00028 0.00082 0.01302 D3 -0.00771 0.00002 -0.00066 0.00121 0.00054 -0.00717 D4 -3.13105 0.00004 0.00125 0.00086 0.00211 -3.12894 D5 -2.02522 -0.00008 -0.00081 -0.00155 -0.00237 -2.02759 D6 0.02316 0.00000 -0.00068 -0.00120 -0.00187 0.02129 D7 2.12518 0.00002 -0.00102 -0.00105 -0.00207 2.12311 D8 1.13398 -0.00007 0.00103 -0.00189 -0.00086 1.13312 D9 -3.10082 0.00002 0.00117 -0.00153 -0.00036 -3.10118 D10 -0.99880 0.00003 0.00083 -0.00139 -0.00056 -0.99936 D11 -2.90120 -0.00012 0.00064 -0.00408 -0.00345 -2.90464 D12 -0.88413 -0.00003 0.00076 -0.00425 -0.00350 -0.88762 D13 1.25734 -0.00014 0.00069 -0.00473 -0.00404 1.25330 D14 1.24127 -0.00003 0.00052 -0.00387 -0.00335 1.23792 D15 -3.02484 0.00007 0.00064 -0.00405 -0.00340 -3.02825 D16 -0.88338 -0.00004 0.00057 -0.00452 -0.00395 -0.88732 D17 -0.79393 -0.00009 0.00033 -0.00429 -0.00397 -0.79790 D18 1.22314 0.00001 0.00045 -0.00447 -0.00402 1.21912 D19 -2.91858 -0.00010 0.00038 -0.00494 -0.00456 -2.92314 D20 -2.95047 0.00007 -0.00028 0.00379 0.00351 -2.94696 D21 0.21682 0.00008 0.00050 0.00451 0.00501 0.22183 D22 1.19746 0.00005 -0.00033 0.00317 0.00283 1.20030 D23 -1.91843 0.00006 0.00045 0.00388 0.00433 -1.91410 D24 -0.81096 -0.00006 -0.00048 0.00273 0.00225 -0.80871 D25 2.35633 -0.00005 0.00030 0.00344 0.00374 2.36007 D26 -0.02275 0.00003 -0.00059 0.00138 0.00079 -0.02196 D27 3.11744 -0.00005 -0.00077 -0.00082 -0.00159 3.11585 D28 -3.13763 0.00005 0.00022 0.00212 0.00234 -3.13529 D29 0.00256 -0.00004 0.00004 -0.00008 -0.00004 0.00252 Item Value Threshold Converged? Maximum Force 0.000637 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.013744 0.001800 NO RMS Displacement 0.003430 0.001200 NO Predicted change in Energy=-2.647273D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126832 -0.847941 0.165713 2 1 0 -0.198678 -1.657671 0.793120 3 1 0 1.164616 -0.847514 -0.108831 4 6 0 -0.699251 0.091326 -0.244450 5 1 0 -0.334575 0.888595 -0.866050 6 6 0 -2.163942 0.155375 0.119215 7 1 0 -2.777525 0.044873 -0.769502 8 1 0 -2.404040 -0.672601 0.777114 9 6 0 -2.526238 1.477048 0.834144 10 1 0 -3.511962 1.377006 1.283741 11 1 0 -1.828021 1.628601 1.651941 12 6 0 -2.536999 2.718958 -0.034340 13 1 0 -2.604424 3.641029 0.517664 14 6 0 -2.502584 2.773201 -1.349379 15 1 0 -2.441629 1.898843 -1.967752 16 1 0 -2.538191 3.712734 -1.867253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074830 0.000000 3 H 1.073485 1.824402 0.000000 4 C 1.316385 2.094305 2.091366 0.000000 5 H 2.071954 3.042168 2.415580 1.074716 0.000000 6 C 2.501291 2.757453 3.483833 1.510521 2.203394 7 H 3.179156 3.462787 4.095523 2.144076 2.586348 8 H 2.609573 2.415418 3.681141 2.129198 3.069204 9 C 3.590426 3.904572 4.462644 2.534062 2.835547 10 H 4.409217 4.519715 5.362660 3.449592 3.867291 11 H 3.487633 3.767216 4.264662 2.689542 3.019647 12 C 4.456320 5.030638 5.140741 3.213396 2.982053 13 H 5.266354 5.825780 5.894504 4.100109 3.826588 14 C 4.724617 5.434235 5.300650 3.415455 2.913007 15 H 4.323597 5.030113 4.899292 3.045123 2.583414 16 H 5.659953 6.433674 6.131777 4.373762 3.719421 6 7 8 9 10 6 C 0.000000 7 H 1.085594 0.000000 8 H 1.084446 1.745360 0.000000 9 C 1.545704 2.164706 2.153875 0.000000 10 H 2.160014 2.555344 2.384334 1.088024 0.000000 11 H 2.152321 3.045183 2.528370 1.085941 1.741990 12 C 2.595132 2.783712 3.489816 1.515494 2.118662 13 H 3.535897 3.823494 4.326069 2.188399 2.556619 14 C 3.020672 2.802789 4.050338 2.539359 3.146669 15 H 2.733537 2.232898 3.761387 2.834730 3.462677 16 H 4.091567 3.836085 5.122679 3.506563 4.041364 11 12 13 14 15 11 H 0.000000 12 C 2.129571 0.000000 13 H 2.437058 1.076786 0.000000 14 C 3.282235 1.316607 2.061394 0.000000 15 H 3.681267 2.102324 3.039574 1.072662 0.000000 16 H 4.151226 2.084985 2.386914 1.073398 1.819238 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 2.619255 -0.377357 -0.276976 2 1 0 3.190612 0.475020 0.042814 3 1 0 3.161019 -1.143914 -0.797793 4 6 0 1.327603 -0.477782 -0.043693 5 1 0 0.789342 -1.343153 -0.384902 6 6 0 0.506818 0.571375 0.668526 7 1 0 0.111335 0.172998 1.597720 8 1 0 1.145901 1.408448 0.927185 9 6 0 -0.657288 1.089096 -0.206700 10 1 0 -1.061510 1.994093 0.242054 11 1 0 -0.258483 1.376410 -1.175035 12 6 0 -1.806452 0.124262 -0.419398 13 1 0 -2.505772 0.433574 -1.177519 14 6 0 -2.036948 -0.997546 0.230120 15 1 0 -1.390361 -1.368218 1.001567 16 1 0 -2.900013 -1.597549 0.012637 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3964754 1.9542418 1.7329894 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 219.1531261718 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) = -231.689610474 A.U. after 9 cycles Convg = 0.3047D-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 0.000008141 0.000034363 0.000053945 2 1 0.000000820 -0.000007473 -0.000018600 3 1 -0.000026253 0.000007301 -0.000034573 4 6 0.000129448 0.000108335 -0.000018882 5 1 0.000016671 -0.000010249 -0.000050946 6 6 -0.000153039 0.000002350 -0.000142041 7 1 0.000043177 0.000017091 0.000092828 8 1 -0.000043493 0.000003891 0.000022467 9 6 0.000018908 -0.000042649 0.000159422 10 1 -0.000042783 0.000001125 -0.000050106 11 1 -0.000088520 0.000032990 -0.000048853 12 6 0.000092807 -0.000060736 0.000039492 13 1 0.000089038 0.000036709 0.000054514 14 6 -0.000094793 -0.000080940 -0.000064347 15 1 0.000046720 -0.000047358 -0.000019730 16 1 0.000003153 0.000005248 0.000025408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159422 RMS 0.000062856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000348820 RMS 0.000075712 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 Trust test= 1.44D+00 RLast= 1.58D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00163 0.00365 0.00696 0.01393 0.01898 Eigenvalues --- 0.02701 0.02838 0.03719 0.03745 0.04071 Eigenvalues --- 0.05034 0.05274 0.05529 0.09178 0.09706 Eigenvalues --- 0.12885 0.13736 0.15207 0.15339 0.16007 Eigenvalues --- 0.16015 0.16112 0.16550 0.20073 0.21695 Eigenvalues --- 0.22258 0.25482 0.28162 0.30005 0.33577 Eigenvalues --- 0.36761 0.37094 0.37183 0.37216 0.37231 Eigenvalues --- 0.37242 0.37271 0.37387 0.37936 0.39867 Eigenvalues --- 0.54857 0.653271000.000001000.000001000.00000 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=-3.66258136D-06. Quartic linear search produced a step of 0.79096. Iteration 1 RMS(Cart)= 0.00646220 RMS(Int)= 0.00002401 Iteration 2 RMS(Cart)= 0.00003531 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03113 -0.00001 -0.00001 0.00003 0.00002 2.03116 R2 2.02859 -0.00002 0.00001 -0.00003 -0.00002 2.02857 R3 2.48761 -0.00004 0.00036 -0.00044 -0.00008 2.48753 R4 2.03092 0.00003 -0.00018 0.00001 -0.00017 2.03075 R5 2.85447 0.00014 -0.00015 0.00031 0.00016 2.85463 R6 2.05147 -0.00010 0.00003 -0.00018 -0.00014 2.05133 R7 2.04931 0.00002 -0.00004 -0.00002 -0.00006 2.04925 R8 2.92096 -0.00009 0.00025 -0.00006 0.00019 2.92115 R9 2.05607 0.00002 -0.00003 0.00001 -0.00003 2.05604 R10 2.05213 -0.00009 0.00007 -0.00016 -0.00009 2.05204 R11 2.86387 -0.00014 0.00010 -0.00034 -0.00025 2.86362 R12 2.03483 0.00005 -0.00004 -0.00001 -0.00005 2.03478 R13 2.48803 0.00005 0.00005 -0.00004 0.00000 2.48803 R14 2.02704 0.00005 0.00021 0.00004 0.00025 2.02728 R15 2.02843 -0.00001 0.00001 -0.00004 -0.00003 2.02840 A1 2.02903 0.00002 -0.00015 0.00005 -0.00010 2.02893 A2 2.12865 0.00002 -0.00004 0.00010 0.00006 2.12871 A3 2.12551 -0.00004 0.00019 -0.00015 0.00003 2.12554 A4 2.09047 -0.00004 0.00018 -0.00021 -0.00003 2.09043 A5 2.16970 0.00003 -0.00015 -0.00015 -0.00030 2.16941 A6 2.02286 0.00000 -0.00005 0.00035 0.00031 2.02316 A7 1.92479 0.00002 0.00038 -0.00002 0.00037 1.92516 A8 1.90537 0.00012 -0.00006 0.00083 0.00076 1.90613 A9 1.95507 -0.00017 -0.00094 -0.00061 -0.00155 1.95352 A10 1.86899 -0.00002 0.00017 -0.00002 0.00015 1.86914 A11 1.91050 0.00005 0.00011 0.00024 0.00035 1.91085 A12 1.89689 0.00001 0.00039 -0.00040 -0.00001 1.89689 A13 1.90166 0.00010 0.00053 0.00037 0.00090 1.90255 A14 1.89331 0.00013 -0.00065 0.00008 -0.00057 1.89273 A15 2.02340 -0.00035 -0.00069 -0.00074 -0.00142 2.02197 A16 1.85892 -0.00004 0.00002 0.00037 0.00039 1.85931 A17 1.88149 0.00012 0.00041 0.00055 0.00096 1.88246 A18 1.89839 0.00005 0.00043 -0.00054 -0.00011 1.89828 A19 1.99149 0.00006 0.00043 0.00052 0.00095 1.99244 A20 2.22177 -0.00017 -0.00082 -0.00080 -0.00162 2.22015 A21 2.06961 0.00011 0.00036 0.00031 0.00067 2.07029 A22 2.14564 0.00000 -0.00023 -0.00007 -0.00030 2.14534 A23 2.11423 -0.00003 0.00026 0.00014 0.00039 2.11463 A24 2.02331 0.00002 -0.00003 -0.00006 -0.00009 2.02322 D1 3.13480 0.00003 -0.00059 0.00073 0.00014 3.13494 D2 0.01302 0.00001 0.00065 0.00105 0.00170 0.01472 D3 -0.00717 -0.00002 0.00043 -0.00133 -0.00090 -0.00806 D4 -3.12894 -0.00004 0.00167 -0.00101 0.00066 -3.12828 D5 -2.02759 -0.00004 -0.00187 -0.00355 -0.00542 -2.03301 D6 0.02129 0.00002 -0.00148 -0.00309 -0.00457 0.01672 D7 2.12311 0.00000 -0.00164 -0.00343 -0.00506 2.11805 D8 1.13312 -0.00005 -0.00068 -0.00323 -0.00391 1.12921 D9 -3.10118 0.00000 -0.00029 -0.00278 -0.00307 -3.10425 D10 -0.99936 -0.00001 -0.00044 -0.00311 -0.00355 -1.00292 D11 -2.90464 -0.00010 -0.00273 -0.00199 -0.00472 -2.90936 D12 -0.88762 -0.00002 -0.00277 -0.00131 -0.00408 -0.89170 D13 1.25330 -0.00009 -0.00319 -0.00249 -0.00568 1.24762 D14 1.23792 -0.00004 -0.00265 -0.00172 -0.00438 1.23354 D15 -3.02825 0.00004 -0.00269 -0.00105 -0.00374 -3.03199 D16 -0.88732 -0.00004 -0.00312 -0.00222 -0.00534 -0.89267 D17 -0.79790 -0.00004 -0.00314 -0.00161 -0.00475 -0.80265 D18 1.21912 0.00004 -0.00318 -0.00093 -0.00411 1.21501 D19 -2.92314 -0.00004 -0.00361 -0.00211 -0.00571 -2.92886 D20 -2.94696 0.00005 0.00278 0.00898 0.01176 -2.93520 D21 0.22183 0.00003 0.00396 0.00780 0.01176 0.23359 D22 1.20030 0.00006 0.00224 0.00857 0.01081 1.21111 D23 -1.91410 0.00004 0.00342 0.00740 0.01082 -1.90328 D24 -0.80871 0.00001 0.00178 0.00812 0.00990 -0.79881 D25 2.36007 0.00000 0.00296 0.00695 0.00991 2.36998 D26 -0.02196 -0.00003 0.00062 -0.00140 -0.00078 -0.02274 D27 3.11585 0.00001 -0.00126 0.00165 0.00039 3.11624 D28 -3.13529 -0.00005 0.00185 -0.00263 -0.00078 -3.13607 D29 0.00252 0.00000 -0.00003 0.00042 0.00039 0.00292 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.032189 0.001800 NO RMS Displacement 0.006463 0.001200 NO Predicted change in Energy=-2.765187D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127380 -0.842744 0.167320 2 1 0 -0.196401 -1.651958 0.796306 3 1 0 1.165307 -0.840353 -0.106628 4 6 0 -0.701021 0.092942 -0.246211 5 1 0 -0.338008 0.889642 -0.869355 6 6 0 -2.165939 0.154188 0.117371 7 1 0 -2.779514 0.044417 -0.771351 8 1 0 -2.405503 -0.674550 0.774457 9 6 0 -2.528130 1.475069 0.834032 10 1 0 -3.515547 1.376910 1.280283 11 1 0 -1.831827 1.623189 1.654024 12 6 0 -2.531537 2.717835 -0.033058 13 1 0 -2.587391 3.640423 0.519324 14 6 0 -2.503260 2.771009 -1.348290 15 1 0 -2.453048 1.895498 -1.966224 16 1 0 -2.532172 3.710345 -1.866904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074842 0.000000 3 H 1.073473 1.824347 0.000000 4 C 1.316345 2.094315 2.091340 0.000000 5 H 2.071821 3.042073 2.415490 1.074625 0.000000 6 C 2.501136 2.757207 3.483746 1.510605 2.203600 7 H 3.180911 3.465214 4.097107 2.144356 2.585530 8 H 2.610058 2.415767 3.681641 2.129804 3.069747 9 C 3.587268 3.900856 4.459540 2.532889 2.835645 10 H 4.408681 4.519402 5.361918 3.449683 3.867186 11 H 3.482759 3.759905 4.260487 2.689102 3.022752 12 C 4.448339 5.023524 5.131547 3.207225 2.975441 13 H 5.252873 5.814021 5.878087 4.090117 3.815094 14 C 4.719804 5.429873 5.295474 3.410966 2.908133 15 H 4.325343 5.030752 4.902598 3.045858 2.586168 16 H 5.651717 6.426726 6.121991 4.366391 3.710233 6 7 8 9 10 6 C 0.000000 7 H 1.085519 0.000000 8 H 1.084416 1.745371 0.000000 9 C 1.545804 2.164997 2.153937 0.000000 10 H 2.160753 2.554698 2.386743 1.088011 0.000000 11 H 2.151952 3.045173 2.526330 1.085893 1.742197 12 C 2.593951 2.784553 3.489447 1.515364 2.119250 13 H 3.534547 3.825442 4.326334 2.188906 2.562035 14 C 3.018228 2.800621 4.048146 2.538229 3.142870 15 H 2.730561 2.227286 3.757491 2.832637 3.455090 16 H 4.088732 3.834116 5.120561 3.505929 4.039398 11 12 13 14 15 11 H 0.000000 12 C 2.129341 0.000000 13 H 2.434677 1.076760 0.000000 14 C 3.283626 1.316609 2.061780 0.000000 15 H 3.683241 2.102268 3.039862 1.072793 0.000000 16 H 4.152546 2.085202 2.387891 1.073383 1.819285 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 2.615721 -0.378352 -0.279012 2 1 0 3.187859 0.474907 0.037042 3 1 0 3.156198 -1.146042 -0.799475 4 6 0 1.325012 -0.478971 -0.040875 5 1 0 0.786062 -1.345268 -0.378337 6 6 0 0.506180 0.572396 0.670512 7 1 0 0.109609 0.175849 1.599939 8 1 0 1.146058 1.409108 0.928248 9 6 0 -0.656462 1.090017 -0.206894 10 1 0 -1.063767 1.993728 0.241635 11 1 0 -0.255109 1.378773 -1.173693 12 6 0 -1.801999 0.122077 -0.424067 13 1 0 -2.494747 0.424113 -1.191066 14 6 0 -2.035595 -0.995100 0.232294 15 1 0 -1.394483 -1.358086 1.012102 16 1 0 -2.894828 -1.599482 0.011856 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3809372 1.9584006 1.7373056 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 219.2235726127 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) = -231.689613641 A.U. after 9 cycles Convg = 0.5542D-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 0.000027643 -0.000091997 -0.000010986 2 1 0.000005404 0.000015630 0.000000064 3 1 -0.000007081 0.000024464 -0.000020044 4 6 0.000081308 -0.000025237 0.000114617 5 1 -0.000018734 0.000008307 -0.000086261 6 6 -0.000117901 0.000118042 -0.000077717 7 1 0.000038165 -0.000005010 0.000084877 8 1 0.000006419 -0.000027570 0.000013439 9 6 0.000130723 -0.000080735 0.000189789 10 1 -0.000045318 -0.000013963 -0.000066254 11 1 -0.000111982 0.000018733 -0.000021441 12 6 0.000003001 -0.000053697 -0.000057450 13 1 0.000043973 0.000038351 0.000022492 14 6 -0.000009790 -0.000017124 -0.000144337 15 1 0.000007383 0.000065343 0.000021796 16 1 -0.000033212 0.000026464 0.000037416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189789 RMS 0.000064776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000208046 RMS 0.000054230 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 Trust test= 1.15D+00 RLast= 3.23D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00146 0.00230 0.00701 0.01408 0.01902 Eigenvalues --- 0.02738 0.02891 0.03682 0.03981 0.03998 Eigenvalues --- 0.05063 0.05336 0.05594 0.09232 0.09652 Eigenvalues --- 0.13078 0.13791 0.15197 0.15687 0.16003 Eigenvalues --- 0.16013 0.16094 0.16496 0.21337 0.22121 Eigenvalues --- 0.23243 0.25745 0.28305 0.30388 0.35606 Eigenvalues --- 0.36830 0.37083 0.37177 0.37226 0.37234 Eigenvalues --- 0.37243 0.37287 0.37390 0.37959 0.45656 Eigenvalues --- 0.55556 0.655871000.000001000.000001000.00000 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=-2.17588244D-06. Quartic linear search produced a step of 0.17686. Iteration 1 RMS(Cart)= 0.00520733 RMS(Int)= 0.00001288 Iteration 2 RMS(Cart)= 0.00001927 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03116 -0.00001 0.00000 -0.00001 0.00000 2.03115 R2 2.02857 0.00000 0.00000 0.00002 0.00002 2.02859 R3 2.48753 0.00004 -0.00001 0.00022 0.00020 2.48774 R4 2.03075 0.00005 -0.00003 0.00001 -0.00002 2.03073 R5 2.85463 0.00009 0.00003 -0.00001 0.00002 2.85465 R6 2.05133 -0.00009 -0.00002 -0.00010 -0.00012 2.05121 R7 2.04925 0.00003 -0.00001 0.00004 0.00003 2.04928 R8 2.92115 -0.00002 0.00003 0.00010 0.00013 2.92128 R9 2.05604 0.00002 0.00000 0.00003 0.00003 2.05607 R10 2.05204 -0.00009 -0.00002 -0.00015 -0.00016 2.05188 R11 2.86362 0.00012 -0.00004 0.00042 0.00038 2.86400 R12 2.03478 0.00004 -0.00001 0.00004 0.00003 2.03481 R13 2.48803 0.00009 0.00000 0.00010 0.00010 2.48813 R14 2.02728 -0.00007 0.00004 -0.00007 -0.00003 2.02725 R15 2.02840 0.00001 -0.00001 0.00002 0.00001 2.02841 A1 2.02893 0.00002 -0.00002 -0.00006 -0.00007 2.02886 A2 2.12871 0.00002 0.00001 0.00012 0.00013 2.12884 A3 2.12554 -0.00004 0.00001 -0.00006 -0.00005 2.12549 A4 2.09043 -0.00002 -0.00001 0.00013 0.00012 2.09056 A5 2.16941 0.00008 -0.00005 0.00019 0.00014 2.16954 A6 2.02316 -0.00006 0.00005 -0.00032 -0.00026 2.02290 A7 1.92516 -0.00005 0.00006 -0.00006 0.00001 1.92516 A8 1.90613 -0.00004 0.00013 -0.00030 -0.00017 1.90597 A9 1.95352 0.00013 -0.00027 0.00034 0.00007 1.95359 A10 1.86914 0.00001 0.00003 -0.00005 -0.00002 1.86911 A11 1.91085 -0.00003 0.00006 0.00008 0.00014 1.91099 A12 1.89689 -0.00004 0.00000 -0.00003 -0.00003 1.89686 A13 1.90255 -0.00005 0.00016 -0.00040 -0.00025 1.90231 A14 1.89273 0.00002 -0.00010 0.00004 -0.00006 1.89267 A15 2.02197 0.00008 -0.00025 0.00023 -0.00002 2.02196 A16 1.85931 0.00001 0.00007 0.00003 0.00010 1.85941 A17 1.88246 -0.00003 0.00017 0.00002 0.00019 1.88264 A18 1.89828 -0.00004 -0.00002 0.00007 0.00005 1.89833 A19 1.99244 -0.00010 0.00017 -0.00009 0.00008 1.99252 A20 2.22015 0.00021 -0.00029 0.00037 0.00008 2.22023 A21 2.07029 -0.00011 0.00012 -0.00032 -0.00020 2.07008 A22 2.14534 0.00006 -0.00005 0.00014 0.00009 2.14542 A23 2.11463 -0.00008 0.00007 -0.00017 -0.00010 2.11453 A24 2.02322 0.00002 -0.00002 0.00002 0.00001 2.02323 D1 3.13494 0.00001 0.00002 -0.00081 -0.00078 3.13415 D2 0.01472 -0.00003 0.00030 -0.00101 -0.00071 0.01401 D3 -0.00806 0.00002 -0.00016 0.00046 0.00030 -0.00776 D4 -3.12828 -0.00003 0.00012 0.00026 0.00038 -3.12790 D5 -2.03301 0.00003 -0.00096 -0.00429 -0.00525 -2.03826 D6 0.01672 0.00000 -0.00081 -0.00457 -0.00538 0.01134 D7 2.11805 0.00001 -0.00090 -0.00458 -0.00548 2.11257 D8 1.12921 -0.00001 -0.00069 -0.00449 -0.00519 1.12403 D9 -3.10425 -0.00005 -0.00054 -0.00477 -0.00531 -3.10956 D10 -1.00292 -0.00003 -0.00063 -0.00479 -0.00541 -1.00833 D11 -2.90936 -0.00003 -0.00083 -0.00450 -0.00533 -2.91469 D12 -0.89170 -0.00003 -0.00072 -0.00465 -0.00537 -0.89707 D13 1.24762 0.00000 -0.00100 -0.00436 -0.00537 1.24225 D14 1.23354 -0.00003 -0.00077 -0.00471 -0.00548 1.22806 D15 -3.03199 -0.00003 -0.00066 -0.00486 -0.00553 -3.03751 D16 -0.89267 -0.00001 -0.00095 -0.00458 -0.00552 -0.89819 D17 -0.80265 -0.00001 -0.00084 -0.00467 -0.00551 -0.80816 D18 1.21501 -0.00001 -0.00073 -0.00483 -0.00556 1.20945 D19 -2.92886 0.00001 -0.00101 -0.00454 -0.00555 -2.93441 D20 -2.93520 -0.00001 0.00208 0.00463 0.00671 -2.92849 D21 0.23359 -0.00001 0.00208 0.00671 0.00879 0.24238 D22 1.21111 0.00002 0.00191 0.00499 0.00690 1.21801 D23 -1.90328 0.00003 0.00191 0.00707 0.00898 -1.89430 D24 -0.79881 0.00005 0.00175 0.00490 0.00666 -0.79215 D25 2.36998 0.00005 0.00175 0.00699 0.00874 2.37872 D26 -0.02274 -0.00001 -0.00014 0.00012 -0.00001 -0.02276 D27 3.11624 -0.00003 0.00007 -0.00212 -0.00205 3.11419 D28 -3.13607 -0.00001 -0.00014 0.00228 0.00215 -3.13392 D29 0.00292 -0.00002 0.00007 0.00004 0.00011 0.00302 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.020255 0.001800 NO RMS Displacement 0.005212 0.001200 NO Predicted change in Energy=-1.156606D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128428 -0.839808 0.169190 2 1 0 -0.192777 -1.645955 0.803409 3 1 0 1.166101 -0.836634 -0.105742 4 6 0 -0.702342 0.092113 -0.248413 5 1 0 -0.341718 0.886244 -0.876190 6 6 0 -2.166985 0.152641 0.116442 7 1 0 -2.781249 0.042262 -0.771649 8 1 0 -2.405361 -0.676173 0.773888 9 6 0 -2.529339 1.473423 0.833351 10 1 0 -3.518622 1.376368 1.275731 11 1 0 -1.835858 1.619159 1.656042 12 6 0 -2.527106 2.717370 -0.032397 13 1 0 -2.576673 3.639671 0.521094 14 6 0 -2.503014 2.772006 -1.347703 15 1 0 -2.461018 1.897014 -1.966958 16 1 0 -2.529078 3.712160 -1.865000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074839 0.000000 3 H 1.073481 1.824309 0.000000 4 C 1.316453 2.094485 2.091412 0.000000 5 H 2.071983 3.042247 2.415661 1.074615 0.000000 6 C 2.501331 2.757602 3.483890 1.510616 2.203427 7 H 3.182679 3.468583 4.098471 2.144322 2.583514 8 H 2.610081 2.415963 3.681689 2.129704 3.069613 9 C 3.585509 3.897555 4.458087 2.533012 2.837780 10 H 4.408724 4.518713 5.362133 3.450182 3.868295 11 H 3.480757 3.753354 4.259878 2.691408 3.030151 12 C 4.443649 5.018593 5.126022 3.204435 2.973370 13 H 5.244725 5.805213 5.868439 4.085391 3.811664 14 C 4.719179 5.429812 5.294068 3.410672 2.906824 15 H 4.331115 5.037110 4.908457 3.050247 2.588989 16 H 5.649839 6.425582 6.118895 4.365210 3.707842 6 7 8 9 10 6 C 0.000000 7 H 1.085454 0.000000 8 H 1.084432 1.745316 0.000000 9 C 1.545873 2.165111 2.153989 0.000000 10 H 2.160643 2.552513 2.388330 1.088026 0.000000 11 H 2.151903 3.045333 2.524100 1.085806 1.742205 12 C 2.594162 2.786986 3.490137 1.515563 2.119573 13 H 3.534255 3.828105 4.326634 2.189149 2.565012 14 C 3.019554 2.803704 4.049769 2.538505 3.140330 15 H 2.733103 2.229668 3.759871 2.832989 3.450309 16 H 4.089914 3.837598 5.122158 3.506143 4.037241 11 12 13 14 15 11 H 0.000000 12 C 2.129487 0.000000 13 H 2.432977 1.076776 0.000000 14 C 3.285824 1.316661 2.061716 0.000000 15 H 3.687025 2.102351 3.039841 1.072777 0.000000 16 H 4.154388 2.085196 2.387669 1.073390 1.819281 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 2.613910 -0.379579 -0.281145 2 1 0 3.186220 0.476321 0.027361 3 1 0 3.153148 -1.149295 -0.799915 4 6 0 1.324188 -0.480509 -0.037265 5 1 0 0.784860 -1.349201 -0.367866 6 6 0 0.506713 0.573574 0.671682 7 1 0 0.109999 0.179864 1.602177 8 1 0 1.147762 1.410108 0.927140 9 6 0 -0.655502 1.090555 -0.206789 10 1 0 -1.064976 1.992797 0.242755 11 1 0 -0.253083 1.381601 -1.172359 12 6 0 -1.799059 0.120747 -0.427427 13 1 0 -2.487580 0.419487 -1.199528 14 6 0 -2.036880 -0.993333 0.232771 15 1 0 -1.401337 -1.352189 1.019000 16 1 0 -2.895234 -1.598223 0.010277 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3688593 1.9595970 1.7387182 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 219.2239910303 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) = -231.689614851 A.U. after 9 cycles Convg = 0.5334D-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 -0.000043362 0.000058097 0.000011973 2 1 -0.000022383 -0.000006941 -0.000040038 3 1 -0.000016857 0.000019219 -0.000035589 4 6 0.000137405 -0.000085963 0.000125481 5 1 0.000011835 -0.000016354 -0.000078279 6 6 -0.000051515 0.000082235 -0.000030381 7 1 0.000029073 0.000008093 0.000032941 8 1 -0.000031537 -0.000003604 0.000027138 9 6 0.000181884 -0.000065303 0.000108524 10 1 -0.000041136 0.000017063 -0.000063252 11 1 -0.000070061 0.000015547 -0.000019806 12 6 -0.000160390 -0.000069547 -0.000058934 13 1 0.000106860 0.000022048 0.000025257 14 6 -0.000141967 -0.000029563 -0.000061923 15 1 0.000088775 0.000032755 0.000021498 16 1 0.000023378 0.000022218 0.000035389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181884 RMS 0.000067067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000128869 RMS 0.000042710 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 Trust test= 1.05D+00 RLast= 2.87D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00146 0.00177 0.00783 0.01439 0.01866 Eigenvalues --- 0.02760 0.03037 0.03714 0.03908 0.04514 Eigenvalues --- 0.05093 0.05288 0.05764 0.09279 0.09676 Eigenvalues --- 0.13092 0.13875 0.15169 0.15681 0.16002 Eigenvalues --- 0.16024 0.16097 0.16380 0.21359 0.21998 Eigenvalues --- 0.22322 0.26489 0.28400 0.29856 0.35217 Eigenvalues --- 0.36789 0.37121 0.37172 0.37230 0.37232 Eigenvalues --- 0.37248 0.37296 0.37396 0.37794 0.43115 Eigenvalues --- 0.55002 0.674631000.000001000.000001000.00000 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=-1.18817683D-06. Quartic linear search produced a step of 0.04669. Iteration 1 RMS(Cart)= 0.00222973 RMS(Int)= 0.00000360 Iteration 2 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03115 -0.00001 0.00000 -0.00003 -0.00003 2.03112 R2 2.02859 -0.00001 0.00000 -0.00001 0.00000 2.02858 R3 2.48774 -0.00012 0.00001 -0.00010 -0.00009 2.48765 R4 2.03073 0.00004 0.00000 0.00002 0.00002 2.03075 R5 2.85465 0.00007 0.00000 0.00003 0.00003 2.85468 R6 2.05121 -0.00004 -0.00001 -0.00008 -0.00009 2.05112 R7 2.04928 0.00003 0.00000 0.00003 0.00003 2.04931 R8 2.92128 -0.00005 0.00001 -0.00012 -0.00012 2.92116 R9 2.05607 0.00001 0.00000 0.00005 0.00005 2.05612 R10 2.05188 -0.00006 -0.00001 -0.00016 -0.00017 2.05171 R11 2.86400 0.00000 0.00002 0.00001 0.00003 2.86403 R12 2.03481 0.00003 0.00000 0.00005 0.00005 2.03486 R13 2.48813 0.00001 0.00000 -0.00002 -0.00002 2.48811 R14 2.02725 -0.00004 0.00000 0.00003 0.00003 2.02728 R15 2.02841 0.00000 0.00000 0.00001 0.00001 2.02842 A1 2.02886 0.00004 0.00000 0.00017 0.00017 2.02902 A2 2.12884 0.00000 0.00001 -0.00002 -0.00001 2.12883 A3 2.12549 -0.00004 0.00000 -0.00015 -0.00016 2.12533 A4 2.09056 -0.00002 0.00001 0.00000 0.00001 2.09057 A5 2.16954 0.00002 0.00001 -0.00001 0.00000 2.16954 A6 2.02290 0.00001 -0.00001 0.00003 0.00002 2.02291 A7 1.92516 -0.00005 0.00000 -0.00022 -0.00022 1.92494 A8 1.90597 -0.00001 -0.00001 0.00022 0.00021 1.90618 A9 1.95359 0.00013 0.00000 0.00005 0.00005 1.95364 A10 1.86911 0.00002 0.00000 0.00003 0.00003 1.86914 A11 1.91099 -0.00003 0.00001 -0.00005 -0.00004 1.91095 A12 1.89686 -0.00006 0.00000 -0.00002 -0.00002 1.89684 A13 1.90231 -0.00001 -0.00001 -0.00010 -0.00011 1.90220 A14 1.89267 0.00002 0.00000 0.00032 0.00032 1.89299 A15 2.02196 0.00005 0.00000 -0.00035 -0.00035 2.02161 A16 1.85941 0.00001 0.00000 0.00022 0.00022 1.85964 A17 1.88264 -0.00006 0.00001 -0.00039 -0.00038 1.88226 A18 1.89833 -0.00001 0.00000 0.00034 0.00034 1.89867 A19 1.99252 -0.00006 0.00000 0.00005 0.00006 1.99258 A20 2.22023 0.00011 0.00000 -0.00005 -0.00005 2.22018 A21 2.07008 -0.00004 -0.00001 0.00003 0.00002 2.07010 A22 2.14542 0.00003 0.00000 0.00004 0.00005 2.14547 A23 2.11453 -0.00006 0.00000 -0.00019 -0.00020 2.11433 A24 2.02323 0.00003 0.00000 0.00016 0.00016 2.02338 D1 3.13415 0.00006 -0.00004 0.00134 0.00130 3.13546 D2 0.01401 0.00001 -0.00003 0.00019 0.00016 0.01417 D3 -0.00776 0.00000 0.00001 0.00062 0.00064 -0.00712 D4 -3.12790 -0.00004 0.00002 -0.00052 -0.00051 -3.12841 D5 -2.03826 0.00003 -0.00025 0.00102 0.00078 -2.03749 D6 0.01134 0.00002 -0.00025 0.00106 0.00081 0.01215 D7 2.11257 0.00002 -0.00026 0.00121 0.00095 2.11352 D8 1.12403 -0.00001 -0.00024 -0.00009 -0.00033 1.12370 D9 -3.10956 -0.00002 -0.00025 -0.00005 -0.00030 -3.10985 D10 -1.00833 -0.00003 -0.00025 0.00010 -0.00015 -1.00848 D11 -2.91469 -0.00003 -0.00025 -0.00246 -0.00271 -2.91740 D12 -0.89707 -0.00001 -0.00025 -0.00208 -0.00233 -0.89941 D13 1.24225 0.00003 -0.00025 -0.00163 -0.00188 1.24037 D14 1.22806 -0.00003 -0.00026 -0.00218 -0.00243 1.22562 D15 -3.03751 -0.00002 -0.00026 -0.00180 -0.00206 -3.03957 D16 -0.89819 0.00002 -0.00026 -0.00135 -0.00161 -0.89980 D17 -0.80816 0.00000 -0.00026 -0.00218 -0.00243 -0.81060 D18 1.20945 0.00001 -0.00026 -0.00180 -0.00206 1.20739 D19 -2.93441 0.00005 -0.00026 -0.00135 -0.00161 -2.93602 D20 -2.92849 0.00001 0.00031 0.00562 0.00594 -2.92255 D21 0.24238 -0.00003 0.00041 0.00456 0.00497 0.24735 D22 1.21801 0.00004 0.00032 0.00629 0.00661 1.22462 D23 -1.89430 0.00000 0.00042 0.00522 0.00564 -1.88866 D24 -0.79215 0.00006 0.00031 0.00606 0.00637 -0.78578 D25 2.37872 0.00002 0.00041 0.00500 0.00540 2.38412 D26 -0.02276 -0.00006 0.00000 -0.00100 -0.00100 -0.02376 D27 3.11419 0.00004 -0.00010 0.00044 0.00035 3.11453 D28 -3.13392 -0.00010 0.00010 -0.00211 -0.00201 -3.13593 D29 0.00302 0.00000 0.00001 -0.00066 -0.00066 0.00237 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.012128 0.001800 NO RMS Displacement 0.002230 0.001200 NO Predicted change in Energy=-5.964948D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128897 -0.839170 0.169327 2 1 0 -0.192264 -1.645973 0.802703 3 1 0 1.166521 -0.835570 -0.105776 4 6 0 -0.702022 0.092779 -0.247766 5 1 0 -0.341702 0.886938 -0.875698 6 6 0 -2.166802 0.152555 0.116738 7 1 0 -2.780569 0.041873 -0.771603 8 1 0 -2.405130 -0.676321 0.774151 9 6 0 -2.530112 1.473164 0.833346 10 1 0 -3.520626 1.376430 1.273096 11 1 0 -1.838630 1.618503 1.657670 12 6 0 -2.525776 2.717099 -0.032438 13 1 0 -2.570255 3.639639 0.521138 14 6 0 -2.504348 2.771573 -1.347788 15 1 0 -2.465580 1.896457 -1.967102 16 1 0 -2.528213 3.711888 -1.864904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074822 0.000000 3 H 1.073479 1.824386 0.000000 4 C 1.316406 2.094421 2.091279 0.000000 5 H 2.071953 3.042203 2.415481 1.074624 0.000000 6 C 2.501303 2.757545 3.483811 1.510634 2.203460 7 H 3.182229 3.467937 4.097896 2.144144 2.583224 8 H 2.610292 2.416157 3.681890 2.129884 3.069774 9 C 3.585825 3.898139 4.458396 2.533018 2.837892 10 H 4.409785 4.520418 5.363168 3.450407 3.868136 11 H 3.482310 3.754770 4.261824 2.692656 3.032150 12 C 4.442415 5.017882 5.124440 3.203045 2.971659 13 H 5.241080 5.802742 5.863787 4.081877 3.807225 14 C 4.719436 5.430014 5.294275 3.410917 2.907190 15 H 4.333509 5.038710 4.911279 3.052786 2.592518 16 H 5.648934 6.424910 6.117594 4.364408 3.706711 6 7 8 9 10 6 C 0.000000 7 H 1.085408 0.000000 8 H 1.084449 1.745312 0.000000 9 C 1.545810 2.164991 2.153929 0.000000 10 H 2.160526 2.551376 2.388946 1.088051 0.000000 11 H 2.152016 3.045386 2.523439 1.085716 1.742299 12 C 2.593839 2.787135 3.490050 1.515578 2.119326 13 H 3.533563 3.828751 4.326522 2.189223 2.567248 14 C 3.019606 2.803489 4.049746 2.538478 3.138197 15 H 2.733651 2.228883 3.759961 2.832993 3.447091 16 H 4.089789 3.837708 5.122123 3.506058 4.035628 11 12 13 14 15 11 H 0.000000 12 C 2.129683 0.000000 13 H 2.431454 1.076803 0.000000 14 C 3.287175 1.316651 2.061739 0.000000 15 H 3.689078 2.102380 3.039898 1.072791 0.000000 16 H 4.155275 2.085075 2.387506 1.073393 1.819384 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 2.613739 -0.380094 -0.280921 2 1 0 3.186410 0.475349 0.028119 3 1 0 3.152697 -1.150266 -0.799300 4 6 0 1.323924 -0.480388 -0.037526 5 1 0 0.784447 -1.349199 -0.367601 6 6 0 0.506762 0.573976 0.671402 7 1 0 0.110282 0.180305 1.601959 8 1 0 1.147834 1.410576 0.926658 9 6 0 -0.655657 1.090854 -0.206748 10 1 0 -1.066599 1.991714 0.244289 11 1 0 -0.253527 1.383917 -1.171728 12 6 0 -1.797986 0.119843 -0.428552 13 1 0 -2.483609 0.415603 -1.204407 14 6 0 -2.037382 -0.992537 0.233922 15 1 0 -1.403783 -1.349378 1.022653 16 1 0 -2.894552 -1.598543 0.009893 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3669372 1.9597888 1.7390952 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 219.2286107327 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) = -231.689615552 A.U. after 9 cycles Convg = 0.2053D-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 -0.000010568 0.000023058 -0.000013406 2 1 -0.000003910 0.000004127 0.000000993 3 1 -0.000009626 0.000001860 -0.000020975 4 6 0.000069075 -0.000100145 0.000065180 5 1 0.000007645 0.000011055 -0.000026997 6 6 -0.000016985 0.000070534 -0.000005108 7 1 0.000003500 -0.000001888 0.000014888 8 1 -0.000015455 -0.000004439 0.000011344 9 6 0.000053571 -0.000054722 0.000030470 10 1 -0.000014034 -0.000005877 -0.000017523 11 1 -0.000032371 0.000020499 -0.000013879 12 6 -0.000021459 -0.000013957 0.000002072 13 1 0.000014062 0.000006939 -0.000001147 14 6 -0.000049700 -0.000009569 -0.000060608 15 1 0.000020692 0.000044152 0.000021037 16 1 0.000005563 0.000008375 0.000013660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100145 RMS 0.000031127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000123416 RMS 0.000033113 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 Trust test= 1.18D+00 RLast= 1.61D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00148 0.00178 0.00769 0.01462 0.01875 Eigenvalues --- 0.02810 0.03116 0.03701 0.03864 0.04503 Eigenvalues --- 0.05028 0.05346 0.05478 0.09273 0.09590 Eigenvalues --- 0.13204 0.14010 0.15163 0.15709 0.15989 Eigenvalues --- 0.16024 0.16072 0.16176 0.20691 0.21609 Eigenvalues --- 0.22305 0.26345 0.28488 0.28905 0.35558 Eigenvalues --- 0.36797 0.37140 0.37185 0.37230 0.37235 Eigenvalues --- 0.37264 0.37354 0.37394 0.37895 0.42373 Eigenvalues --- 0.54612 0.674161000.000001000.000001000.00000 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=-3.18765094D-07. Quartic linear search produced a step of 0.21678. Iteration 1 RMS(Cart)= 0.00082042 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03112 0.00000 -0.00001 0.00000 -0.00001 2.03111 R2 2.02858 0.00000 0.00000 -0.00001 -0.00001 2.02857 R3 2.48765 -0.00005 -0.00002 -0.00002 -0.00004 2.48760 R4 2.03075 0.00003 0.00000 0.00007 0.00008 2.03082 R5 2.85468 0.00005 0.00001 0.00013 0.00013 2.85482 R6 2.05112 -0.00001 -0.00002 -0.00002 -0.00004 2.05109 R7 2.04931 0.00001 0.00001 0.00004 0.00005 2.04936 R8 2.92116 -0.00001 -0.00003 -0.00008 -0.00010 2.92105 R9 2.05612 0.00001 0.00001 0.00003 0.00004 2.05616 R10 2.05171 -0.00003 -0.00004 -0.00007 -0.00011 2.05160 R11 2.86403 0.00004 0.00001 0.00005 0.00006 2.86409 R12 2.03486 0.00000 0.00001 0.00003 0.00004 2.03490 R13 2.48811 0.00003 0.00000 0.00004 0.00004 2.48815 R14 2.02728 -0.00005 0.00001 -0.00008 -0.00008 2.02720 R15 2.02842 0.00000 0.00000 0.00000 0.00000 2.02842 A1 2.02902 0.00001 0.00004 0.00005 0.00008 2.02911 A2 2.12883 0.00000 0.00000 0.00002 0.00002 2.12885 A3 2.12533 -0.00002 -0.00003 -0.00007 -0.00010 2.12523 A4 2.09057 -0.00002 0.00000 -0.00006 -0.00006 2.09051 A5 2.16954 0.00003 0.00000 0.00016 0.00016 2.16970 A6 2.02291 -0.00001 0.00000 -0.00009 -0.00009 2.02283 A7 1.92494 -0.00003 -0.00005 -0.00012 -0.00016 1.92478 A8 1.90618 -0.00003 0.00005 -0.00003 0.00001 1.90619 A9 1.95364 0.00012 0.00001 0.00052 0.00053 1.95417 A10 1.86914 0.00001 0.00001 -0.00013 -0.00012 1.86902 A11 1.91095 -0.00003 -0.00001 -0.00014 -0.00015 1.91079 A12 1.89684 -0.00004 -0.00001 -0.00013 -0.00013 1.89670 A13 1.90220 -0.00004 -0.00002 -0.00023 -0.00025 1.90194 A14 1.89299 0.00000 0.00007 0.00027 0.00034 1.89332 A15 2.02161 0.00011 -0.00008 0.00028 0.00021 2.02182 A16 1.85964 0.00001 0.00005 -0.00004 0.00001 1.85964 A17 1.88226 -0.00004 -0.00008 -0.00019 -0.00028 1.88199 A18 1.89867 -0.00004 0.00007 -0.00011 -0.00004 1.89863 A19 1.99258 -0.00004 0.00001 -0.00019 -0.00018 1.99240 A20 2.22018 0.00010 -0.00001 0.00034 0.00033 2.22051 A21 2.07010 -0.00005 0.00000 -0.00016 -0.00016 2.06994 A22 2.14547 0.00002 0.00001 0.00010 0.00011 2.14558 A23 2.11433 -0.00003 -0.00004 -0.00014 -0.00018 2.11415 A24 2.02338 0.00001 0.00003 0.00004 0.00007 2.02345 D1 3.13546 0.00001 0.00028 -0.00017 0.00011 3.13557 D2 0.01417 -0.00001 0.00003 -0.00060 -0.00057 0.01360 D3 -0.00712 -0.00001 0.00014 -0.00020 -0.00006 -0.00718 D4 -3.12841 -0.00002 -0.00011 -0.00064 -0.00075 -3.12916 D5 -2.03749 0.00002 0.00017 0.00061 0.00078 -2.03671 D6 0.01215 0.00000 0.00018 0.00037 0.00054 0.01269 D7 2.11352 0.00000 0.00021 0.00051 0.00072 2.11424 D8 1.12370 0.00000 -0.00007 0.00019 0.00012 1.12381 D9 -3.10985 -0.00002 -0.00006 -0.00006 -0.00012 -3.10997 D10 -1.00848 -0.00001 -0.00003 0.00009 0.00006 -1.00842 D11 -2.91740 0.00001 -0.00059 0.00025 -0.00034 -2.91774 D12 -0.89941 0.00000 -0.00051 0.00022 -0.00028 -0.89969 D13 1.24037 0.00002 -0.00041 0.00048 0.00008 1.24044 D14 1.22562 -0.00001 -0.00053 0.00015 -0.00038 1.22524 D15 -3.03957 -0.00002 -0.00045 0.00012 -0.00033 -3.03990 D16 -0.89980 0.00000 -0.00035 0.00038 0.00003 -0.89976 D17 -0.81060 0.00002 -0.00053 0.00045 -0.00008 -0.81067 D18 1.20739 0.00001 -0.00045 0.00043 -0.00002 1.20737 D19 -2.93602 0.00003 -0.00035 0.00069 0.00034 -2.93568 D20 -2.92255 -0.00001 0.00129 -0.00054 0.00075 -2.92181 D21 0.24735 -0.00001 0.00108 -0.00006 0.00101 0.24837 D22 1.22462 0.00000 0.00143 -0.00028 0.00115 1.22577 D23 -1.88866 0.00000 0.00122 0.00019 0.00142 -1.88724 D24 -0.78578 0.00003 0.00138 -0.00008 0.00131 -0.78448 D25 2.38412 0.00003 0.00117 0.00040 0.00157 2.38570 D26 -0.02376 -0.00002 -0.00022 -0.00051 -0.00072 -0.02448 D27 3.11453 0.00000 0.00008 -0.00025 -0.00017 3.11436 D28 -3.13593 -0.00002 -0.00044 -0.00001 -0.00045 -3.13637 D29 0.00237 0.00001 -0.00014 0.00025 0.00011 0.00247 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.002316 0.001800 NO RMS Displacement 0.000820 0.001200 YES Predicted change in Energy=-1.823128D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129224 -0.839923 0.169475 2 1 0 -0.192091 -1.646616 0.802907 3 1 0 1.166703 -0.836795 -0.106153 4 6 0 -0.701374 0.092429 -0.247287 5 1 0 -0.340830 0.886401 -0.875397 6 6 0 -2.166258 0.152686 0.117014 7 1 0 -2.779774 0.041806 -0.771453 8 1 0 -2.404941 -0.676042 0.774525 9 6 0 -2.530105 1.473318 0.833189 10 1 0 -3.520937 1.376318 1.272220 11 1 0 -1.839336 1.619141 1.657951 12 6 0 -2.525912 2.717258 -0.032646 13 1 0 -2.570087 3.639734 0.521098 14 6 0 -2.505217 2.772130 -1.348011 15 1 0 -2.466392 1.897317 -1.967679 16 1 0 -2.529282 3.712699 -1.864660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074817 0.000000 3 H 1.073473 1.824423 0.000000 4 C 1.316384 2.094410 2.091193 0.000000 5 H 2.071933 3.042203 2.415326 1.074665 0.000000 6 C 2.501452 2.757766 3.483892 1.510705 2.203498 7 H 3.181990 3.467777 4.097468 2.144075 2.583136 8 H 2.610542 2.416510 3.682129 2.129973 3.069857 9 C 3.586590 3.898873 4.459302 2.533483 2.838426 10 H 4.410380 4.521018 5.363931 3.450682 3.868509 11 H 3.483933 3.756286 4.263797 2.693648 3.033197 12 C 4.443438 5.018791 5.125632 3.203862 2.972684 13 H 5.241875 5.803428 5.864841 4.082386 3.807969 14 C 4.721226 5.431603 5.296183 3.412658 2.909280 15 H 4.335566 5.040639 4.913250 3.054939 2.594810 16 H 5.650817 6.426556 6.119685 4.366176 3.708898 6 7 8 9 10 6 C 0.000000 7 H 1.085389 0.000000 8 H 1.084473 1.745238 0.000000 9 C 1.545755 2.164818 2.153800 0.000000 10 H 2.160309 2.550852 2.388583 1.088075 0.000000 11 H 2.152175 3.045392 2.523532 1.085660 1.742278 12 C 2.593989 2.787171 3.490078 1.515610 2.119167 13 H 3.533534 3.828805 4.326364 2.189146 2.567363 14 C 3.020376 2.804009 4.050321 2.538733 3.137768 15 H 2.734914 2.229817 3.761068 2.833495 3.446803 16 H 4.090539 3.838398 5.122676 3.506168 4.035105 11 12 13 14 15 11 H 0.000000 12 C 2.129640 0.000000 13 H 2.430890 1.076822 0.000000 14 C 3.287642 1.316672 2.061678 0.000000 15 H 3.689956 2.102427 3.039865 1.072750 0.000000 16 H 4.155454 2.084991 2.387223 1.073395 1.819390 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 2.614521 -0.380024 -0.280606 2 1 0 3.187028 0.475443 0.028659 3 1 0 3.153714 -1.150377 -0.798458 4 6 0 1.324589 -0.480297 -0.037943 5 1 0 0.785359 -1.349251 -0.368178 6 6 0 0.506924 0.573743 0.671038 7 1 0 0.110636 0.179706 1.601500 8 1 0 1.147698 1.410508 0.926605 9 6 0 -0.655795 1.090751 -0.206543 10 1 0 -1.066822 1.991159 0.245374 11 1 0 -0.254301 1.384630 -1.171476 12 6 0 -1.798231 0.119854 -0.428517 13 1 0 -2.483531 0.415784 -1.204621 14 6 0 -2.038459 -0.992359 0.233975 15 1 0 -1.405205 -1.349762 1.022674 16 1 0 -2.895875 -1.597852 0.009494 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3694769 1.9586438 1.7382071 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 219.2089746516 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) = -231.689615750 A.U. after 8 cycles Convg = 0.2275D-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 -0.000012924 0.000011843 -0.000007416 2 1 -0.000001996 -0.000000753 -0.000000332 3 1 -0.000000536 0.000001566 -0.000001814 4 6 0.000003133 -0.000026423 0.000022092 5 1 -0.000001872 0.000004279 -0.000008585 6 6 0.000009019 0.000022688 0.000011789 7 1 0.000000907 -0.000003154 -0.000008264 8 1 0.000000469 -0.000001566 0.000002480 9 6 0.000012431 -0.000018118 -0.000010235 10 1 0.000002316 -0.000004852 -0.000004255 11 1 0.000000750 0.000002581 0.000002372 12 6 -0.000023645 0.000009630 0.000002532 13 1 0.000005566 -0.000000986 -0.000006936 14 6 0.000006476 -0.000005388 -0.000001768 15 1 -0.000001005 0.000008249 0.000007023 16 1 0.000000912 0.000000405 0.000001315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026423 RMS 0.000009206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021744 RMS 0.000006333 Search for a local minimum. Step number 19 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 Trust test= 1.08D+00 RLast= 3.71D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00156 0.00177 0.00769 0.01499 0.01828 Eigenvalues --- 0.02809 0.03116 0.03756 0.03836 0.04442 Eigenvalues --- 0.05016 0.05356 0.05425 0.09340 0.09640 Eigenvalues --- 0.13190 0.14060 0.15095 0.15651 0.16003 Eigenvalues --- 0.16031 0.16073 0.16254 0.20190 0.21745 Eigenvalues --- 0.22434 0.25726 0.28338 0.29530 0.35474 Eigenvalues --- 0.36823 0.37126 0.37194 0.37229 0.37235 Eigenvalues --- 0.37269 0.37356 0.37400 0.37891 0.41285 Eigenvalues --- 0.54579 0.672601000.000001000.000001000.00000 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=-1.68705653D-08. Quartic linear search produced a step of 0.09135. Iteration 1 RMS(Cart)= 0.00026525 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03111 0.00000 0.00000 0.00000 0.00000 2.03111 R2 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 R3 2.48760 -0.00002 0.00000 -0.00003 -0.00003 2.48757 R4 2.03082 0.00001 0.00001 0.00002 0.00003 2.03085 R5 2.85482 -0.00001 0.00001 -0.00007 -0.00005 2.85477 R6 2.05109 0.00001 0.00000 0.00002 0.00002 2.05111 R7 2.04936 0.00000 0.00000 0.00001 0.00001 2.04937 R8 2.92105 -0.00001 -0.00001 -0.00005 -0.00006 2.92099 R9 2.05616 0.00000 0.00000 -0.00001 -0.00001 2.05616 R10 2.05160 0.00000 -0.00001 0.00002 0.00001 2.05161 R11 2.86409 0.00001 0.00001 0.00001 0.00001 2.86410 R12 2.03490 0.00000 0.00000 -0.00001 -0.00001 2.03489 R13 2.48815 -0.00001 0.00000 -0.00001 -0.00001 2.48814 R14 2.02720 -0.00001 -0.00001 -0.00002 -0.00003 2.02718 R15 2.02842 0.00000 0.00000 0.00000 0.00000 2.02842 A1 2.02911 0.00000 0.00001 0.00001 0.00002 2.02912 A2 2.12885 0.00000 0.00000 0.00000 0.00000 2.12885 A3 2.12523 0.00000 -0.00001 -0.00001 -0.00001 2.12521 A4 2.09051 0.00000 -0.00001 0.00002 0.00002 2.09053 A5 2.16970 0.00000 0.00001 0.00001 0.00002 2.16972 A6 2.02283 0.00000 -0.00001 -0.00003 -0.00004 2.02279 A7 1.92478 -0.00001 -0.00001 -0.00006 -0.00007 1.92470 A8 1.90619 -0.00001 0.00000 -0.00004 -0.00004 1.90615 A9 1.95417 0.00002 0.00005 0.00007 0.00012 1.95428 A10 1.86902 0.00000 -0.00001 0.00000 -0.00001 1.86901 A11 1.91079 0.00000 -0.00001 0.00003 0.00001 1.91081 A12 1.89670 -0.00001 -0.00001 -0.00001 -0.00002 1.89669 A13 1.90194 -0.00001 -0.00002 -0.00008 -0.00010 1.90185 A14 1.89332 0.00000 0.00003 0.00003 0.00006 1.89338 A15 2.02182 0.00002 0.00002 0.00005 0.00007 2.02189 A16 1.85964 0.00000 0.00000 -0.00001 -0.00001 1.85963 A17 1.88199 0.00000 -0.00003 0.00000 -0.00003 1.88196 A18 1.89863 -0.00001 0.00000 0.00000 -0.00001 1.89862 A19 1.99240 0.00000 -0.00002 0.00003 0.00002 1.99242 A20 2.22051 0.00000 0.00003 -0.00001 0.00002 2.22053 A21 2.06994 -0.00001 -0.00001 -0.00002 -0.00003 2.06991 A22 2.14558 0.00000 0.00001 -0.00001 0.00000 2.14558 A23 2.11415 0.00000 -0.00002 0.00000 -0.00001 2.11414 A24 2.02345 0.00000 0.00001 0.00001 0.00001 2.02346 D1 3.13557 0.00000 0.00001 0.00004 0.00005 3.13562 D2 0.01360 0.00000 -0.00005 -0.00009 -0.00014 0.01345 D3 -0.00718 0.00000 -0.00001 0.00010 0.00009 -0.00709 D4 -3.12916 0.00000 -0.00007 -0.00003 -0.00010 -3.12926 D5 -2.03671 0.00001 0.00007 0.00028 0.00035 -2.03636 D6 0.01269 0.00000 0.00005 0.00023 0.00028 0.01296 D7 2.11424 0.00000 0.00007 0.00024 0.00030 2.11454 D8 1.12381 0.00000 0.00001 0.00015 0.00016 1.12397 D9 -3.10997 0.00000 -0.00001 0.00010 0.00009 -3.10989 D10 -1.00842 0.00000 0.00001 0.00011 0.00011 -1.00831 D11 -2.91774 0.00000 -0.00003 0.00023 0.00019 -2.91754 D12 -0.89969 0.00000 -0.00003 0.00019 0.00016 -0.89953 D13 1.24044 0.00000 0.00001 0.00025 0.00025 1.24070 D14 1.22524 0.00000 -0.00003 0.00024 0.00020 1.22544 D15 -3.03990 0.00000 -0.00003 0.00020 0.00017 -3.03973 D16 -0.89976 0.00000 0.00000 0.00026 0.00026 -0.89950 D17 -0.81067 0.00000 -0.00001 0.00022 0.00021 -0.81046 D18 1.20737 0.00000 0.00000 0.00018 0.00018 1.20755 D19 -2.93568 0.00000 0.00003 0.00024 0.00027 -2.93541 D20 -2.92181 0.00000 0.00007 -0.00032 -0.00025 -2.92206 D21 0.24837 -0.00001 0.00009 -0.00067 -0.00058 0.24779 D22 1.22577 0.00000 0.00011 -0.00026 -0.00015 1.22562 D23 -1.88724 0.00000 0.00013 -0.00061 -0.00048 -1.88772 D24 -0.78448 0.00000 0.00012 -0.00025 -0.00013 -0.78460 D25 2.38570 0.00000 0.00014 -0.00060 -0.00045 2.38524 D26 -0.02448 0.00000 -0.00007 0.00031 0.00024 -0.02424 D27 3.11436 0.00000 -0.00002 0.00018 0.00016 3.11453 D28 -3.13637 0.00000 -0.00004 -0.00006 -0.00010 -3.13647 D29 0.00247 0.00000 0.00001 -0.00019 -0.00018 0.00229 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001183 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-9.834069D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0747 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5107 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0854 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0845 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5458 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0881 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0857 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5156 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3167 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0728 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2592 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.9743 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7665 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7772 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.3146 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.8994 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.2817 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.2166 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.9656 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.087 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4805 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.6731 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.9734 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.4795 -DE/DX = 0.0 ! ! A15 A(6,9,12) 115.8415 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.5497 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.83 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.7834 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.156 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.2259 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.5987 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.9328 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1319 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9352 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.6549 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.7791 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.4116 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.2875 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -116.6949 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.727 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 121.137 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 64.3898 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -178.1884 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -57.7784 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -167.174 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -51.5485 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 71.0721 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 70.2012 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -174.1732 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -51.5527 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -46.4481 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 69.1774 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -168.202 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -167.4072 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 14.2303 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 70.2315 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -108.131 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -44.9472 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 136.6903 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.4028 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 178.4399 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.701 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1416 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129224 -0.839923 0.169475 2 1 0 -0.192091 -1.646616 0.802907 3 1 0 1.166703 -0.836795 -0.106153 4 6 0 -0.701374 0.092429 -0.247287 5 1 0 -0.340830 0.886401 -0.875397 6 6 0 -2.166258 0.152686 0.117014 7 1 0 -2.779774 0.041806 -0.771453 8 1 0 -2.404941 -0.676042 0.774525 9 6 0 -2.530105 1.473318 0.833189 10 1 0 -3.520937 1.376318 1.272220 11 1 0 -1.839336 1.619141 1.657951 12 6 0 -2.525912 2.717258 -0.032646 13 1 0 -2.570087 3.639734 0.521098 14 6 0 -2.505217 2.772130 -1.348011 15 1 0 -2.466392 1.897317 -1.967679 16 1 0 -2.529282 3.712699 -1.864660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074817 0.000000 3 H 1.073473 1.824423 0.000000 4 C 1.316384 2.094410 2.091193 0.000000 5 H 2.071933 3.042203 2.415326 1.074665 0.000000 6 C 2.501452 2.757766 3.483892 1.510705 2.203498 7 H 3.181990 3.467777 4.097468 2.144075 2.583136 8 H 2.610542 2.416510 3.682129 2.129973 3.069857 9 C 3.586590 3.898873 4.459302 2.533483 2.838426 10 H 4.410380 4.521018 5.363931 3.450682 3.868509 11 H 3.483933 3.756286 4.263797 2.693648 3.033197 12 C 4.443438 5.018791 5.125632 3.203862 2.972684 13 H 5.241875 5.803428 5.864841 4.082386 3.807969 14 C 4.721226 5.431603 5.296183 3.412658 2.909280 15 H 4.335566 5.040639 4.913250 3.054939 2.594810 16 H 5.650817 6.426556 6.119685 4.366176 3.708898 6 7 8 9 10 6 C 0.000000 7 H 1.085389 0.000000 8 H 1.084473 1.745238 0.000000 9 C 1.545755 2.164818 2.153800 0.000000 10 H 2.160309 2.550852 2.388583 1.088075 0.000000 11 H 2.152175 3.045392 2.523532 1.085660 1.742278 12 C 2.593989 2.787171 3.490078 1.515610 2.119167 13 H 3.533534 3.828805 4.326364 2.189146 2.567363 14 C 3.020376 2.804009 4.050321 2.538733 3.137768 15 H 2.734914 2.229817 3.761068 2.833495 3.446803 16 H 4.090539 3.838398 5.122676 3.506168 4.035105 11 12 13 14 15 11 H 0.000000 12 C 2.129640 0.000000 13 H 2.430890 1.076822 0.000000 14 C 3.287642 1.316672 2.061678 0.000000 15 H 3.689956 2.102427 3.039865 1.072750 0.000000 16 H 4.155454 2.084991 2.387223 1.073395 1.819390 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 2.614521 -0.380024 -0.280606 2 1 0 3.187028 0.475443 0.028659 3 1 0 3.153714 -1.150377 -0.798458 4 6 0 1.324589 -0.480297 -0.037943 5 1 0 0.785359 -1.349251 -0.368178 6 6 0 0.506924 0.573743 0.671038 7 1 0 0.110636 0.179706 1.601500 8 1 0 1.147698 1.410508 0.926605 9 6 0 -0.655795 1.090751 -0.206543 10 1 0 -1.066822 1.991159 0.245374 11 1 0 -0.254301 1.384630 -1.171476 12 6 0 -1.798231 0.119854 -0.428517 13 1 0 -2.483531 0.415784 -1.204621 14 6 0 -2.038459 -0.992359 0.233975 15 1 0 -1.405205 -1.349762 1.022674 16 1 0 -2.895875 -1.597852 0.009494 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3694769 1.9586438 1.7382071 ********************************************************************** 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 -- -11.17557 -11.17040 -11.16843 -11.16731 -11.15740 Alpha occ. eigenvalues -- -11.15442 -1.10016 -1.04826 -0.97538 -0.87752 Alpha occ. eigenvalues -- -0.76370 -0.73676 -0.66512 -0.62566 -0.60941 Alpha occ. eigenvalues -- -0.59612 -0.55349 -0.52493 -0.50017 -0.47582 Alpha occ. eigenvalues -- -0.46445 -0.36534 -0.35640 Alpha virt. eigenvalues -- 0.18845 0.19533 0.27460 0.29110 0.30968 Alpha virt. eigenvalues -- 0.32086 0.33600 0.35592 0.37047 0.38339 Alpha virt. eigenvalues -- 0.38584 0.40855 0.41997 0.51300 0.51740 Alpha virt. eigenvalues -- 0.59879 0.62280 0.84389 0.91482 0.93319 Alpha virt. eigenvalues -- 0.96473 0.98612 1.01176 1.03128 1.05964 Alpha virt. eigenvalues -- 1.07264 1.10380 1.11517 1.12183 1.13776 Alpha virt. eigenvalues -- 1.18130 1.20419 1.30081 1.33295 1.33920 Alpha virt. eigenvalues -- 1.37844 1.39152 1.39464 1.40809 1.43768 Alpha virt. eigenvalues -- 1.45595 1.47225 1.59946 1.64424 1.66547 Alpha virt. eigenvalues -- 1.73583 1.75849 1.99734 2.06054 2.29493 Alpha virt. eigenvalues -- 2.54701 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.197642 0.399620 0.396613 0.543241 -0.039351 -0.080305 2 H 0.399620 0.472492 -0.021930 -0.054720 0.002183 -0.001778 3 H 0.396613 -0.021930 0.467617 -0.051673 -0.001927 0.002684 4 C 0.543241 -0.054720 -0.051673 5.292477 0.396218 0.270675 5 H -0.039351 0.002183 -0.001927 0.396218 0.440901 -0.037756 6 C -0.080305 -0.001778 0.002684 0.270675 -0.037756 5.435292 7 H 0.000437 0.000082 -0.000063 -0.047935 -0.000477 0.384666 8 H 0.001763 0.002423 0.000067 -0.051082 0.002104 0.396042 9 C 0.000543 0.000034 -0.000076 -0.092512 -0.001413 0.254603 10 H -0.000017 -0.000002 0.000001 0.003913 0.000018 -0.039083 11 H 0.000799 0.000054 -0.000012 -0.001034 0.000056 -0.042948 12 C 0.000151 -0.000001 0.000001 0.001986 0.002488 -0.071690 13 H 0.000000 0.000000 0.000000 -0.000077 -0.000002 0.002176 14 C 0.000082 0.000000 0.000000 -0.000784 0.001915 -0.004268 15 H 0.000026 0.000000 0.000000 -0.000087 0.000119 -0.000063 16 H 0.000000 0.000000 0.000000 -0.000007 0.000035 0.000041 7 8 9 10 11 12 1 C 0.000437 0.001763 0.000543 -0.000017 0.000799 0.000151 2 H 0.000082 0.002423 0.000034 -0.000002 0.000054 -0.000001 3 H -0.000063 0.000067 -0.000076 0.000001 -0.000012 0.000001 4 C -0.047935 -0.051082 -0.092512 0.003913 -0.001034 0.001986 5 H -0.000477 0.002104 -0.001413 0.000018 0.000056 0.002488 6 C 0.384666 0.396042 0.254603 -0.039083 -0.042948 -0.071690 7 H 0.507660 -0.023895 -0.046594 -0.000846 0.003361 -0.002216 8 H -0.023895 0.491208 -0.039836 -0.002522 -0.000658 0.003142 9 C -0.046594 -0.039836 5.452460 0.384878 0.381807 0.264571 10 H -0.000846 -0.002522 0.384878 0.502862 -0.026778 -0.049780 11 H 0.003361 -0.000658 0.381807 -0.026778 0.505610 -0.047588 12 C -0.002216 0.003142 0.264571 -0.049780 -0.047588 5.257858 13 H 0.000005 -0.000028 -0.040844 0.000128 -0.001427 0.403746 14 C 0.000829 -0.000040 -0.069935 -0.000078 0.001862 0.543311 15 H 0.001449 0.000021 -0.002592 0.000066 0.000039 -0.051210 16 H -0.000023 0.000000 0.002439 -0.000059 -0.000046 -0.051107 13 14 15 16 1 C 0.000000 0.000082 0.000026 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000077 -0.000784 -0.000087 -0.000007 5 H -0.000002 0.001915 0.000119 0.000035 6 C 0.002176 -0.004268 -0.000063 0.000041 7 H 0.000005 0.000829 0.001449 -0.000023 8 H -0.000028 -0.000040 0.000021 0.000000 9 C -0.040844 -0.069935 -0.002592 0.002439 10 H 0.000128 -0.000078 0.000066 -0.000059 11 H -0.001427 0.001862 0.000039 -0.000046 12 C 0.403746 0.543311 -0.051210 -0.051107 13 H 0.460173 -0.045090 0.002263 -0.002686 14 C -0.045090 5.213213 0.398277 0.397768 15 H 0.002263 0.398277 0.465373 -0.022115 16 H -0.002686 0.397768 -0.022115 0.463657 Mulliken atomic charges: 1 1 C -0.421244 2 H 0.201543 3 H 0.208698 4 C -0.208599 5 H 0.234889 6 C -0.468288 7 H 0.223559 8 H 0.221290 9 C -0.447531 10 H 0.227299 11 H 0.226903 12 C -0.203662 13 H 0.221663 14 C -0.437061 15 H 0.208436 16 H 0.212104 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.011003 2 H 0.000000 3 H 0.000000 4 C 0.026291 5 H 0.000000 6 C -0.023438 7 H 0.000000 8 H 0.000000 9 C 0.006671 10 H 0.000000 11 H 0.000000 12 C 0.018001 13 H 0.000000 14 C -0.016521 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 750.5762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2281 Y= 0.3784 Z= -0.0427 Tot= 0.4439 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7200 YY= -37.6416 ZZ= -40.0111 XY= 0.8788 XZ= 0.6975 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0709 YY= 1.1493 ZZ= -1.2202 XY= 0.8788 XZ= 0.6975 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4504 YYY= 0.5169 ZZZ= 0.6895 XYY= -1.0235 XXY= -1.1197 XXZ= -6.7556 XZZ= -2.3395 YZZ= 0.7191 YYZ= 0.3014 XYZ= 4.2532 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.0284 YYYY= -195.5331 ZZZZ= -100.9067 XXXY= 13.6703 XXXZ= 6.6314 YYYX= 2.3331 YYYZ= 2.2305 ZZZX= 2.7123 ZZZY= -2.5343 XXYY= -146.2538 XXZZ= -145.7386 YYZZ= -49.1528 XXYZ= 6.1514 YYXZ= -3.9347 ZZXY= -1.4486 N-N= 2.192089746516D+02 E-N=-9.766056416290D+02 KE= 2.312729703078D+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=1.07481656 B2=1.07347282 B3=1.31638356 B4=1.07466509 B5=1.51070511 B6=1.08538901 B7=1.08447297 B8=1.54575535 B9=1.0880747 B10=1.08566043 B11=1.51561027 B12=1.07682246 B13=1.31667155 B14=1.07275026 B15=1.0733945 A1=116.25918851 A2=121.76649352 A3=119.77724465 A4=124.31456039 A5=110.28168397 A6=109.21664037 A7=111.96559615 A8=108.97339587 A9=108.47947373 A10=115.84152509 A11=114.1559958 A12=127.22589326 A13=122.93276234 A14=121.13190266 D1=-179.93705521 D2=-0.41161477 D3=-179.28749189 D4=-116.69487646 D5=0.72698001 D6=121.13699462 D7=-167.17399905 D8=-51.5484782 D9=71.07208978 D10=-167.40715167 D11=14.23032072 D12=-1.40276147 D13=178.43992371 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|15-Dec-2009|0||# opt hf/3-21g geom=connectivity||Gauche Opt||0,1|C,0.1292237806,-0.8399234926,0.169 4754982|H,-0.1920909048,-1.6466155529,0.8029069629|H,1.1667029247,-0.8 367953072,-0.10615311|C,-0.701374136,0.0924293907,-0.2472868752|H,-0.3 408302756,0.8864007213,-0.8753973038|C,-2.1662577849,0.1526863822,0.11 70136994|H,-2.7797739928,0.0418061231,-0.7714528124|H,-2.4049405746,-0 .676041831,0.7745254425|C,-2.530104738,1.4733180931,0.8331888658|H,-3. 5209373272,1.3763183623,1.2722200462|H,-1.8393364887,1.6191414582,1.65 79514686|C,-2.5259120029,2.7172580868,-0.0326461159|H,-2.5700867782,3. 6397343092,0.5210982499|C,-2.5052174207,2.772129607,-1.3480110199|H,-2 .4663919027,1.8973165516,-1.9676785318|H,-2.5292822398,3.7126988291,-1 .864660015||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6896158|RMSD=2. 275e-009|RMSF=9.206e-006|Thermal=0.|Dipole=-0.1175276,0.0519458,0.1182 696|PG=C01 [X(C6H10)]||@ THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 2 minutes 24.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 15 12:51:01 2009.