Entering Link 1 = C:\G09W\l1.exe PID= 3756. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 01-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\fc1510\Year 3\3rdyearlabmodule3\BOAT5_TS_321G_IRC3_MINIMIZ E.chk --------------------------------------------------------- # opt rhf/3-21g scrf=check guess=tcheck geom=connectivity --------------------------------------------------------- 1/14=-1,18=20,19=15,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=1,116=1/1,2,3; 4/5=101/1; 5/5=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,70=5,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ BOAT_TS_321G ------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.78847 1.09915 -0.23651 C 1.41385 -0.09586 0.44303 C 2.12417 -1.01559 -0.17428 C -2.12424 -1.01548 -0.1747 C -1.41367 -0.09619 0.44298 C -0.78857 1.09938 -0.23583 H 1.13819 2.00241 0.25276 H 1.26027 -0.17013 1.5052 H -1.25961 -0.17126 1.50503 H -1.13572 1.14035 -1.26102 H -1.13764 2.00218 0.25475 H 1.13477 1.13885 -1.26203 H 2.55566 -1.84571 0.35185 H 2.30084 -0.97936 -1.23372 H -2.30141 -0.97849 -1.23403 H -2.55546 -1.84599 0.35104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5103 estimate D2E/DX2 ! ! R2 R(1,6) 1.577 estimate D2E/DX2 ! ! R3 R(1,7) 1.0852 estimate D2E/DX2 ! ! R4 R(1,12) 1.0831 estimate D2E/DX2 ! ! R5 R(2,3) 1.3159 estimate D2E/DX2 ! ! R6 R(2,8) 1.0758 estimate D2E/DX2 ! ! R7 R(3,4) 4.2484 estimate D2E/DX2 ! ! R8 R(3,13) 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0747 estimate D2E/DX2 ! ! R10 R(4,5) 1.3159 estimate D2E/DX2 ! ! R11 R(4,15) 1.0747 estimate D2E/DX2 ! ! R12 R(4,16) 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.5103 estimate D2E/DX2 ! ! R14 R(5,9) 1.0758 estimate D2E/DX2 ! ! R15 R(6,10) 1.0831 estimate D2E/DX2 ! ! R16 R(6,11) 1.0852 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.457 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.8025 estimate D2E/DX2 ! ! A3 A(2,1,12) 108.8216 estimate D2E/DX2 ! ! A4 A(6,1,7) 108.7815 estimate D2E/DX2 ! ! A5 A(6,1,12) 108.6699 estimate D2E/DX2 ! ! A6 A(7,1,12) 107.058 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.4364 estimate D2E/DX2 ! ! A8 A(1,2,8) 116.0881 estimate D2E/DX2 ! ! A9 A(3,2,8) 119.4727 estimate D2E/DX2 ! ! A10 A(2,3,4) 57.3316 estimate D2E/DX2 ! ! A11 A(2,3,13) 121.8438 estimate D2E/DX2 ! ! A12 A(2,3,14) 121.8468 estimate D2E/DX2 ! ! A13 A(4,3,13) 113.7079 estimate D2E/DX2 ! ! A14 A(4,3,14) 99.4563 estimate D2E/DX2 ! ! A15 A(13,3,14) 116.3089 estimate D2E/DX2 ! ! A16 A(3,4,5) 57.3148 estimate D2E/DX2 ! ! A17 A(3,4,15) 99.4946 estimate D2E/DX2 ! ! A18 A(3,4,16) 113.6832 estimate D2E/DX2 ! ! A19 A(5,4,15) 121.8484 estimate D2E/DX2 ! ! A20 A(5,4,16) 121.8421 estimate D2E/DX2 ! ! A21 A(15,4,16) 116.309 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.4419 estimate D2E/DX2 ! ! A23 A(4,5,9) 119.4711 estimate D2E/DX2 ! ! A24 A(6,5,9) 116.0843 estimate D2E/DX2 ! ! A25 A(1,6,5) 114.4547 estimate D2E/DX2 ! ! A26 A(1,6,10) 108.6691 estimate D2E/DX2 ! ! A27 A(1,6,11) 108.7831 estimate D2E/DX2 ! ! A28 A(5,6,10) 108.8261 estimate D2E/DX2 ! ! A29 A(5,6,11) 108.7998 estimate D2E/DX2 ! ! A30 A(10,6,11) 107.0577 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 114.0527 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -66.5576 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -124.0437 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 55.3459 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -7.7206 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 171.669 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.061 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -121.9211 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 121.8502 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -121.976 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 116.1639 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -0.0649 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 121.7953 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -0.0647 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -116.2935 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -80.9749 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 179.5853 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -0.6776 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 99.6547 estimate D2E/DX2 ! ! D20 D(8,2,3,13) 0.2149 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 179.952 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -0.021 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 121.873 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -113.7906 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 113.7413 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -124.3647 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -0.0283 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -121.9347 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -0.0406 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 124.2958 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 81.0141 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -99.6144 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 0.6769 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -179.9516 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -179.5861 estimate D2E/DX2 ! ! D36 D(16,4,5,9) -0.2146 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -114.0182 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 7.756 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 124.0798 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 66.5911 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -171.6348 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -55.311 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788472 1.099148 -0.236506 2 6 0 1.413853 -0.095864 0.443029 3 6 0 2.124166 -1.015591 -0.174285 4 6 0 -2.124239 -1.015481 -0.174698 5 6 0 -1.413672 -0.096189 0.442976 6 6 0 -0.788572 1.099382 -0.235832 7 1 0 1.138192 2.002409 0.252763 8 1 0 1.260271 -0.170125 1.505200 9 1 0 -1.259614 -0.171263 1.505028 10 1 0 -1.135720 1.140347 -1.261020 11 1 0 -1.137635 2.002182 0.254753 12 1 0 1.134770 1.138853 -1.262029 13 1 0 2.555663 -1.845706 0.351846 14 1 0 2.300835 -0.979357 -1.233720 15 1 0 -2.301410 -0.978490 -1.234035 16 1 0 -2.555456 -1.845989 0.351038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510273 0.000000 3 C 2.502014 1.315872 0.000000 4 C 3.599911 3.707476 4.248406 0.000000 5 C 2.596144 2.827526 3.707103 1.315874 0.000000 6 C 1.577044 2.596178 3.600131 2.502077 1.510271 7 H 1.085159 2.124840 3.203567 4.464733 3.309427 8 H 2.206170 1.075783 2.069250 3.871898 2.878153 9 H 2.973473 2.877665 3.870781 2.069242 1.075790 10 H 2.180331 3.306407 4.056590 2.608613 2.123648 11 H 2.183276 3.308676 4.464345 3.203764 2.124802 12 H 1.083143 2.123591 2.608395 4.055192 3.305590 13 H 3.484435 2.091409 1.073356 4.782050 4.338748 14 H 2.757148 2.092555 1.074676 4.550177 4.169995 15 H 3.854739 4.170701 4.550843 1.074686 2.092581 16 H 4.494541 4.338988 4.781673 1.073355 2.091393 6 7 8 9 10 6 C 0.000000 7 H 2.183255 0.000000 8 H 2.973314 2.510659 0.000000 9 H 2.206131 3.470230 2.519885 0.000000 10 H 1.083144 2.864501 3.887170 3.063771 0.000000 11 H 1.085157 2.275828 3.468788 2.510365 1.743654 12 H 2.180340 1.743657 3.063778 3.886655 2.270491 13 H 4.494754 4.102077 2.411605 4.323184 5.014395 14 H 3.855045 3.528782 3.039624 4.564050 4.037797 15 H 2.757288 4.788234 4.565351 3.039641 2.418477 16 H 3.484466 5.335060 4.324395 2.411557 3.678666 11 12 13 14 15 11 H 0.000000 12 H 2.865273 0.000000 13 H 5.334428 3.678467 0.000000 14 H 4.788340 2.418124 1.824697 0.000000 15 H 3.529201 4.036242 5.182493 4.602245 0.000000 16 H 4.102183 5.012887 5.111119 5.181320 1.824705 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788438 1.111497 -0.133785 2 6 0 1.413883 -0.137181 0.441147 3 6 0 2.124178 -1.000794 -0.252518 4 6 0 -2.124227 -1.000754 -0.252682 5 6 0 -1.413643 -0.137570 0.441225 6 6 0 -0.788606 1.111633 -0.133006 7 1 0 1.138169 1.969670 0.430836 8 1 0 1.260364 -0.301910 1.493100 9 1 0 -1.259521 -0.303091 1.492973 10 1 0 -1.135814 1.240017 -1.150927 11 1 0 -1.137658 1.969216 0.432927 12 1 0 1.134675 1.238670 -1.152188 13 1 0 2.555722 -1.872809 0.200753 14 1 0 2.300784 -0.874187 -1.304996 15 1 0 -2.301460 -0.873410 -1.304976 16 1 0 -2.555397 -1.873148 0.200211 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5213585 2.2856908 1.8225891 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0692045264 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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 checkpoint file: \\ic.ac.uk\homes\fc1510\Year 3\3rdyearlabmodule3\BOAT5_TS_321G_IRC3_MINIMIZE.chk B after Tr= 0.000003 -0.007287 0.015129 Rot= 0.999086 -0.042751 -0.000029 -0.000011 Ang= 4.90 deg. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.682982047 A.U. after 1 cycles Convg = 0.2516D-08 -V/T = 2.0018 ********************************************************************** 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 -- -11.17027 -11.16965 -11.16878 -11.16839 -11.15401 Alpha occ. eigenvalues -- -11.15399 -1.09488 -1.04763 -0.97346 -0.86745 Alpha occ. eigenvalues -- -0.77395 -0.73352 -0.65980 -0.62246 -0.60842 Alpha occ. eigenvalues -- -0.58394 -0.56072 -0.52346 -0.49381 -0.48186 Alpha occ. eigenvalues -- -0.45670 -0.35953 -0.35631 Alpha virt. eigenvalues -- 0.18092 0.20792 0.27374 0.27744 0.31033 Alpha virt. eigenvalues -- 0.31442 0.33320 0.33538 0.35636 0.37998 Alpha virt. eigenvalues -- 0.41161 0.43271 0.45872 0.46654 0.58321 Alpha virt. eigenvalues -- 0.58891 0.63411 0.84213 0.92866 0.94562 Alpha virt. eigenvalues -- 0.95153 0.97933 1.01068 1.02257 1.08171 Alpha virt. eigenvalues -- 1.08317 1.09248 1.10227 1.12332 1.13234 Alpha virt. eigenvalues -- 1.17164 1.20484 1.26891 1.30973 1.32942 Alpha virt. eigenvalues -- 1.34800 1.35833 1.37640 1.40094 1.41732 Alpha virt. eigenvalues -- 1.42640 1.46247 1.59531 1.69067 1.69492 Alpha virt. eigenvalues -- 1.76720 1.92577 1.95784 2.14928 2.25488 Alpha virt. eigenvalues -- 2.65436 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449914 0.273403 -0.080680 0.001236 -0.066235 0.219591 2 C 0.273403 5.266314 0.548945 0.000076 -0.016510 -0.066224 3 C -0.080680 0.548945 5.187924 -0.000279 0.000080 0.001234 4 C 0.001236 0.000076 -0.000279 5.187940 0.548941 -0.080669 5 C -0.066235 -0.016510 0.000080 0.548941 5.266282 0.273392 6 C 0.219591 -0.066224 0.001234 -0.080669 0.273392 5.449947 7 H 0.387057 -0.049895 0.001224 -0.000032 0.002765 -0.044978 8 H -0.040293 0.399454 -0.040922 -0.000010 0.000219 0.000131 9 H 0.000129 0.000224 -0.000009 -0.040926 0.399457 -0.040299 10 H -0.038852 0.002678 0.000000 0.001106 -0.051173 0.394151 11 H -0.044979 0.002761 -0.000032 0.001226 -0.049896 0.387067 12 H 0.394158 -0.051187 0.001107 0.000001 0.002675 -0.038858 13 H 0.002687 -0.051074 0.395931 0.000007 0.000017 -0.000069 14 H -0.001809 -0.055100 0.400192 -0.000009 0.000029 0.000013 15 H 0.000013 0.000029 -0.000009 0.400189 -0.055097 -0.001808 16 H -0.000069 0.000017 0.000007 0.395935 -0.051076 0.002687 7 8 9 10 11 12 1 C 0.387057 -0.040293 0.000129 -0.038852 -0.044979 0.394158 2 C -0.049895 0.399454 0.000224 0.002678 0.002761 -0.051187 3 C 0.001224 -0.040922 -0.000009 0.000000 -0.000032 0.001107 4 C -0.000032 -0.000010 -0.040926 0.001106 0.001226 0.000001 5 C 0.002765 0.000219 0.399457 -0.051173 -0.049896 0.002675 6 C -0.044978 0.000131 -0.040299 0.394151 0.387067 -0.038858 7 H 0.508364 -0.000746 0.000056 0.001902 -0.003545 -0.024084 8 H -0.000746 0.460225 0.000981 -0.000009 0.000056 0.002234 9 H 0.000056 0.000981 0.460227 0.002234 -0.000748 -0.000009 10 H 0.001902 -0.000009 0.002234 0.491350 -0.024085 -0.004466 11 H -0.003545 0.000056 -0.000748 -0.024085 0.508369 0.001906 12 H -0.024084 0.002234 -0.000009 -0.004466 0.001906 0.491366 13 H -0.000067 -0.002068 -0.000002 0.000001 0.000001 0.000066 14 H 0.000063 0.002321 0.000001 -0.000005 -0.000001 0.002442 15 H -0.000001 0.000001 0.002321 0.002441 0.000063 -0.000005 16 H 0.000001 -0.000002 -0.002069 0.000066 -0.000067 0.000001 13 14 15 16 1 C 0.002687 -0.001809 0.000013 -0.000069 2 C -0.051074 -0.055100 0.000029 0.000017 3 C 0.395931 0.400192 -0.000009 0.000007 4 C 0.000007 -0.000009 0.400189 0.395935 5 C 0.000017 0.000029 -0.055097 -0.051076 6 C -0.000069 0.000013 -0.001808 0.002687 7 H -0.000067 0.000063 -0.000001 0.000001 8 H -0.002068 0.002321 0.000001 -0.000002 9 H -0.000002 0.000001 0.002321 -0.002069 10 H 0.000001 -0.000005 0.002441 0.000066 11 H 0.000001 -0.000001 0.000063 -0.000067 12 H 0.000066 0.002442 -0.000005 0.000001 13 H 0.468128 -0.021811 0.000000 0.000000 14 H -0.021811 0.471023 0.000000 0.000000 15 H 0.000000 0.000000 0.471034 -0.021811 16 H 0.000000 0.000000 -0.021811 0.468126 Mulliken atomic charges: 1 1 C -0.455270 2 C -0.203910 3 C -0.414713 4 C -0.414733 5 C -0.203870 6 C -0.455308 7 H 0.221916 8 H 0.218429 9 H 0.218434 10 H 0.222663 11 H 0.221905 12 H 0.222654 13 H 0.208256 14 H 0.202650 15 H 0.202640 16 H 0.208257 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010700 2 C 0.014520 3 C -0.003807 4 C -0.003835 5 C 0.014564 6 C -0.010741 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 723.9305 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.3462 Z= 0.0834 Tot= 0.3561 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7783 YY= -38.1746 ZZ= -36.3895 XY= -0.0007 XZ= 0.0021 YZ= -0.4359 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9975 YY= 0.6062 ZZ= 2.3913 XY= -0.0007 XZ= 0.0021 YZ= -0.4359 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= 0.1329 ZZZ= -0.5376 XYY= 0.0002 XXY= -7.2603 XXZ= -4.0455 XZZ= 0.0014 YZZ= -0.3564 YYZ= 1.8424 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -685.3517 YYYY= -261.5576 ZZZZ= -92.4344 XXXY= -0.0099 XXXZ= 0.0252 YYYX= 0.0065 YYYZ= -0.4956 ZZZX= 0.0038 ZZZY= -1.6563 XXYY= -134.9577 XXZZ= -115.8811 YYZZ= -60.5079 XXYZ= -0.3497 YYXZ= 0.0004 ZZXY= -0.0059 N-N= 2.190692045264D+02 E-N=-9.764041561973D+02 KE= 2.312657812899D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004452 -0.000071528 -0.000029832 2 6 0.000186971 -0.000238814 -0.000109020 3 6 0.000132932 0.000290965 0.000112697 4 6 -0.000131506 0.000297664 0.000103672 5 6 -0.000186310 -0.000249477 -0.000110019 6 6 -0.000006104 -0.000066444 -0.000016777 7 1 -0.000001190 -0.000006074 -0.000002400 8 1 0.000020139 -0.000031775 -0.000086764 9 1 -0.000020723 -0.000034110 -0.000094130 10 1 0.000000543 -0.000002236 0.000000981 11 1 0.000002096 -0.000006515 0.000000797 12 1 -0.000001794 -0.000004747 -0.000001132 13 1 0.000017992 0.000021804 0.000009946 14 1 0.000002567 0.000039596 0.000103071 15 1 -0.000001644 0.000041688 0.000110256 16 1 -0.000018421 0.000020003 0.000008653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297664 RMS 0.000102337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000445307 RMS 0.000084922 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00365 0.01261 0.01405 0.01923 0.02010 Eigenvalues --- 0.02819 0.02966 0.03813 0.03883 0.04127 Eigenvalues --- 0.04320 0.05348 0.05355 0.06446 0.07330 Eigenvalues --- 0.09606 0.09633 0.09891 0.10676 0.11237 Eigenvalues --- 0.11847 0.13175 0.13178 0.15998 0.15999 Eigenvalues --- 0.16408 0.19316 0.24936 0.29430 0.30958 Eigenvalues --- 0.35378 0.35378 0.35617 0.35617 0.36508 Eigenvalues --- 0.36509 0.36644 0.36645 0.36809 0.36809 Eigenvalues --- 0.60679 0.60753 RFO step: Lambda=-1.02407636D-05 EMin= 3.64905526D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00370580 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85400 -0.00003 0.00000 0.00015 0.00015 2.85416 R2 2.98018 0.00004 0.00000 0.00097 0.00097 2.98116 R3 2.05065 -0.00001 0.00000 -0.00002 -0.00002 2.05063 R4 2.04684 0.00000 0.00000 0.00000 0.00000 2.04684 R5 2.48664 -0.00044 0.00000 -0.00052 -0.00052 2.48612 R6 2.03294 -0.00009 0.00000 -0.00024 -0.00024 2.03270 R7 8.02832 0.00032 0.00000 0.02205 0.02205 8.05037 R8 2.02835 0.00000 0.00000 -0.00001 -0.00001 2.02834 R9 2.03084 -0.00010 0.00000 -0.00027 -0.00027 2.03057 R10 2.48664 -0.00045 0.00000 -0.00054 -0.00053 2.48611 R11 2.03086 -0.00011 0.00000 -0.00029 -0.00029 2.03057 R12 2.02835 0.00000 0.00000 -0.00001 -0.00001 2.02834 R13 2.85400 -0.00003 0.00000 0.00017 0.00017 2.85417 R14 2.03295 -0.00009 0.00000 -0.00026 -0.00026 2.03269 R15 2.04685 0.00000 0.00000 0.00000 0.00000 2.04684 R16 2.05065 -0.00001 0.00000 -0.00002 -0.00002 2.05063 A1 1.99765 0.00008 0.00000 0.00210 0.00210 1.99975 A2 1.89896 -0.00003 0.00000 -0.00061 -0.00061 1.89836 A3 1.89929 -0.00002 0.00000 -0.00034 -0.00035 1.89895 A4 1.89859 -0.00006 0.00000 -0.00069 -0.00069 1.89791 A5 1.89665 0.00001 0.00000 -0.00026 -0.00026 1.89639 A6 1.86851 0.00001 0.00000 -0.00035 -0.00035 1.86817 A7 2.17183 0.00000 0.00000 -0.00013 -0.00013 2.17170 A8 2.02612 0.00004 0.00000 0.00030 0.00030 2.02642 A9 2.08519 -0.00004 0.00000 -0.00016 -0.00016 2.08503 A10 1.00062 -0.00009 0.00000 -0.00248 -0.00248 0.99814 A11 2.12658 0.00002 0.00000 -0.00011 -0.00011 2.12647 A12 2.12663 -0.00002 0.00000 -0.00025 -0.00025 2.12638 A13 1.98458 0.00007 0.00000 0.00094 0.00094 1.98551 A14 1.73584 0.00001 0.00000 0.00051 0.00051 1.73635 A15 2.02997 0.00000 0.00000 0.00035 0.00035 2.03033 A16 1.00033 -0.00009 0.00000 -0.00253 -0.00253 0.99780 A17 1.73651 0.00001 0.00000 0.00059 0.00059 1.73710 A18 1.98415 0.00007 0.00000 0.00088 0.00088 1.98503 A19 2.12666 -0.00002 0.00000 -0.00028 -0.00028 2.12637 A20 2.12655 0.00002 0.00000 -0.00008 -0.00008 2.12646 A21 2.02997 0.00000 0.00000 0.00036 0.00036 2.03033 A22 2.17192 0.00000 0.00000 -0.00017 -0.00017 2.17175 A23 2.08516 -0.00004 0.00000 -0.00015 -0.00016 2.08501 A24 2.02605 0.00004 0.00000 0.00033 0.00033 2.02638 A25 1.99761 0.00008 0.00000 0.00214 0.00214 1.99976 A26 1.89663 0.00001 0.00000 -0.00031 -0.00031 1.89633 A27 1.89862 -0.00006 0.00000 -0.00065 -0.00065 1.89797 A28 1.89937 -0.00003 0.00000 -0.00041 -0.00041 1.89897 A29 1.89891 -0.00002 0.00000 -0.00057 -0.00057 1.89834 A30 1.86851 0.00001 0.00000 -0.00036 -0.00036 1.86815 D1 1.99060 0.00007 0.00000 0.00223 0.00223 1.99283 D2 -1.16165 0.00007 0.00000 0.00314 0.00314 -1.15851 D3 -2.16497 0.00003 0.00000 0.00233 0.00233 -2.16265 D4 0.96597 0.00003 0.00000 0.00323 0.00323 0.96920 D5 -0.13475 0.00001 0.00000 0.00139 0.00139 -0.13336 D6 2.99619 0.00002 0.00000 0.00230 0.00230 2.99849 D7 -0.00106 -0.00001 0.00000 -0.00063 -0.00063 -0.00170 D8 -2.12792 -0.00003 0.00000 -0.00134 -0.00134 -2.12926 D9 2.12669 -0.00002 0.00000 -0.00039 -0.00039 2.12629 D10 -2.12888 0.00002 0.00000 -0.00077 -0.00077 -2.12965 D11 2.02744 -0.00001 0.00000 -0.00147 -0.00147 2.02597 D12 -0.00113 0.00000 0.00000 -0.00053 -0.00053 -0.00166 D13 2.12573 0.00003 0.00000 0.00016 0.00016 2.12589 D14 -0.00113 0.00000 0.00000 -0.00055 -0.00055 -0.00168 D15 -2.02970 0.00001 0.00000 0.00040 0.00040 -2.02931 D16 -1.41328 0.00005 0.00000 0.00154 0.00154 -1.41173 D17 3.13435 0.00002 0.00000 0.00156 0.00156 3.13592 D18 -0.01183 0.00002 0.00000 0.00061 0.00061 -0.01122 D19 1.73930 0.00005 0.00000 0.00060 0.00060 1.73991 D20 0.00375 0.00002 0.00000 0.00062 0.00063 0.00438 D21 3.14076 0.00002 0.00000 -0.00033 -0.00033 3.14043 D22 -0.00037 0.00000 0.00000 -0.00029 -0.00029 -0.00065 D23 2.12709 -0.00001 0.00000 -0.00050 -0.00050 2.12659 D24 -1.98602 0.00003 0.00000 0.00076 0.00076 -1.98526 D25 1.98516 -0.00003 0.00000 -0.00138 -0.00138 1.98378 D26 -2.17057 -0.00004 0.00000 -0.00159 -0.00159 -2.17217 D27 -0.00049 0.00000 0.00000 -0.00034 -0.00034 -0.00083 D28 -2.12816 0.00001 0.00000 -0.00016 -0.00016 -2.12832 D29 -0.00071 0.00000 0.00000 -0.00037 -0.00037 -0.00108 D30 2.16937 0.00004 0.00000 0.00089 0.00089 2.17026 D31 1.41396 -0.00005 0.00000 -0.00129 -0.00129 1.41267 D32 -1.73860 -0.00005 0.00000 -0.00039 -0.00039 -1.73899 D33 0.01181 -0.00002 0.00000 -0.00045 -0.00045 0.01136 D34 -3.14075 -0.00002 0.00000 0.00044 0.00044 -3.14030 D35 -3.13437 -0.00002 0.00000 -0.00143 -0.00143 -3.13580 D36 -0.00375 -0.00002 0.00000 -0.00053 -0.00053 -0.00427 D37 -1.98999 -0.00007 0.00000 -0.00166 -0.00166 -1.99165 D38 0.13537 -0.00001 0.00000 -0.00089 -0.00089 0.13447 D39 2.16560 -0.00003 0.00000 -0.00185 -0.00185 2.16375 D40 1.16223 -0.00007 0.00000 -0.00252 -0.00253 1.15971 D41 -2.99559 -0.00002 0.00000 -0.00176 -0.00176 -2.99735 D42 -0.96536 -0.00003 0.00000 -0.00272 -0.00272 -0.96808 Item Value Threshold Converged? Maximum Force 0.000445 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.012737 0.001800 NO RMS Displacement 0.003707 0.001200 NO Predicted change in Energy=-5.118467D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788689 1.097117 -0.236835 2 6 0 1.417087 -0.096160 0.443148 3 6 0 2.130036 -1.013720 -0.173762 4 6 0 -2.130039 -1.013574 -0.174503 5 6 0 -1.416860 -0.096674 0.443114 6 6 0 -0.788870 1.097473 -0.235728 7 1 0 1.137904 2.001128 0.251387 8 1 0 1.262690 -0.171456 1.505002 9 1 0 -1.261954 -0.173198 1.504802 10 1 0 -1.135980 1.138779 -1.260913 11 1 0 -1.137054 2.000809 0.254476 12 1 0 1.134443 1.136546 -1.262554 13 1 0 2.562403 -1.843353 0.352400 14 1 0 2.307304 -0.976478 -1.232917 15 1 0 -2.307728 -0.975182 -1.233545 16 1 0 -2.562165 -1.843793 0.350933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510355 0.000000 3 C 2.501764 1.315596 0.000000 4 C 3.602482 3.715541 4.260075 0.000000 5 C 2.598445 2.833947 3.715102 1.315591 0.000000 6 C 1.577559 2.598438 3.602914 2.501800 1.510360 7 H 1.085149 2.124460 3.202247 4.466459 3.311246 8 H 2.206343 1.075658 2.068803 3.878209 2.883259 9 H 2.975255 2.882760 3.876810 2.068784 1.075655 10 H 2.180556 3.308633 4.059805 2.607885 2.123428 11 H 2.183240 3.310063 4.465944 3.202585 2.124456 12 H 1.083143 2.123411 2.607743 4.057550 3.307459 13 H 3.484196 2.091092 1.073349 4.794285 4.346683 14 H 2.756477 2.092042 1.074532 4.561976 4.177623 15 H 3.856897 4.178304 4.562716 1.074532 2.092035 16 H 4.496960 4.347088 4.793859 1.073349 2.091087 6 7 8 9 10 6 C 0.000000 7 H 2.183192 0.000000 8 H 2.974763 2.511422 0.000000 9 H 2.206323 3.472472 2.524644 0.000000 10 H 1.083142 2.863782 3.888524 3.063713 0.000000 11 H 1.085149 2.274960 3.470061 2.511021 1.743417 12 H 2.180603 1.743425 3.063769 3.887983 2.270425 13 H 4.497264 4.101150 2.411013 4.329336 5.017363 14 H 3.857713 3.526584 3.038992 4.569460 4.041201 15 H 2.756532 4.789136 4.570940 3.038975 2.417141 16 H 3.484221 5.337025 4.331062 2.410985 3.678014 11 12 13 14 15 11 H 0.000000 12 H 2.864966 0.000000 13 H 5.336024 3.677900 0.000000 14 H 4.789591 2.416890 1.824768 0.000000 15 H 3.527210 4.038413 5.194913 4.615032 0.000000 16 H 4.101367 5.015045 5.124569 5.193510 1.824773 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788623 1.109755 -0.133325 2 6 0 1.417129 -0.137767 0.440992 3 6 0 2.130058 -0.998579 -0.252930 4 6 0 -2.130017 -0.998567 -0.253283 5 6 0 -1.416818 -0.138408 0.441161 6 6 0 -0.788935 1.109941 -0.132053 7 1 0 1.137848 1.968233 0.431126 8 1 0 1.262831 -0.304507 1.492387 9 1 0 -1.261812 -0.306343 1.492258 10 1 0 -1.136141 1.239628 -1.149809 11 1 0 -1.137110 1.967543 0.434375 12 1 0 1.134282 1.237650 -1.151835 13 1 0 2.562505 -1.870538 0.199569 14 1 0 2.307227 -0.869983 -1.304924 15 1 0 -2.307804 -0.868851 -1.305036 16 1 0 -2.562064 -1.871087 0.198516 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5361486 2.2758701 1.8178294 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9793805209 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.682989434 A.U. after 9 cycles Convg = 0.4629D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043721 -0.000013340 0.000018069 2 6 -0.000377386 -0.000078899 -0.000017317 3 6 0.000230412 0.000017459 0.000008615 4 6 -0.000230950 0.000017453 0.000000406 5 6 0.000380220 -0.000083421 -0.000020974 6 6 0.000045370 -0.000008105 0.000022699 7 1 -0.000018753 0.000034288 -0.000001757 8 1 -0.000018563 0.000006172 0.000019231 9 1 0.000018086 0.000005256 0.000017968 10 1 0.000030605 -0.000003301 -0.000018554 11 1 0.000020099 0.000027842 0.000006185 12 1 -0.000032779 -0.000014056 -0.000018339 13 1 0.000100708 0.000051621 -0.000004912 14 1 0.000044085 -0.000005232 -0.000002377 15 1 -0.000052447 -0.000001856 -0.000002216 16 1 -0.000094985 0.000048120 -0.000006728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380220 RMS 0.000096728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000262103 RMS 0.000057902 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.39D-06 DEPred=-5.12D-06 R= 1.44D+00 SS= 1.41D+00 RLast= 2.45D-02 DXNew= 5.0454D-01 7.3466D-02 Trust test= 1.44D+00 RLast= 2.45D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00356 0.00548 0.01257 0.01802 0.02011 Eigenvalues --- 0.02966 0.03050 0.03804 0.03897 0.04117 Eigenvalues --- 0.04659 0.05345 0.05417 0.06874 0.07335 Eigenvalues --- 0.09625 0.09717 0.09919 0.10692 0.11366 Eigenvalues --- 0.11840 0.13191 0.13478 0.15999 0.16052 Eigenvalues --- 0.16360 0.19324 0.25738 0.29437 0.30893 Eigenvalues --- 0.35378 0.35390 0.35617 0.35618 0.36508 Eigenvalues --- 0.36568 0.36645 0.36809 0.36809 0.37114 Eigenvalues --- 0.60695 0.67964 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.47971206D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.80027 -0.80027 Iteration 1 RMS(Cart)= 0.00717877 RMS(Int)= 0.00001193 Iteration 2 RMS(Cart)= 0.00001553 RMS(Int)= 0.00000581 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000581 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85416 -0.00006 0.00012 -0.00012 0.00001 2.85417 R2 2.98116 -0.00026 0.00078 -0.00098 -0.00019 2.98096 R3 2.05063 0.00002 -0.00001 0.00011 0.00009 2.05073 R4 2.04684 0.00001 0.00000 0.00003 0.00003 2.04688 R5 2.48612 0.00008 -0.00042 0.00027 -0.00014 2.48598 R6 2.03270 0.00002 -0.00019 0.00006 -0.00013 2.03257 R7 8.05037 0.00015 0.01765 0.02250 0.04014 8.09051 R8 2.02834 0.00000 -0.00001 -0.00001 -0.00002 2.02831 R9 2.03057 0.00001 -0.00022 -0.00001 -0.00023 2.03034 R10 2.48611 0.00008 -0.00043 0.00027 -0.00015 2.48596 R11 2.03057 0.00001 -0.00023 -0.00001 -0.00024 2.03033 R12 2.02834 0.00000 -0.00001 -0.00001 -0.00002 2.02831 R13 2.85417 -0.00006 0.00013 -0.00007 0.00006 2.85423 R14 2.03269 0.00002 -0.00020 0.00005 -0.00016 2.03253 R15 2.04684 0.00001 0.00000 0.00004 0.00004 2.04688 R16 2.05063 0.00002 -0.00001 0.00010 0.00008 2.05072 A1 1.99975 -0.00001 0.00168 0.00056 0.00225 2.00200 A2 1.89836 0.00003 -0.00049 0.00027 -0.00022 1.89813 A3 1.89895 0.00001 -0.00028 0.00011 -0.00017 1.89878 A4 1.89791 -0.00007 -0.00055 -0.00074 -0.00129 1.89662 A5 1.89639 0.00003 -0.00021 -0.00037 -0.00057 1.89582 A6 1.86817 0.00001 -0.00028 0.00014 -0.00014 1.86803 A7 2.17170 -0.00003 -0.00010 -0.00044 -0.00053 2.17117 A8 2.02642 0.00000 0.00024 0.00009 0.00032 2.02674 A9 2.08503 0.00003 -0.00013 0.00033 0.00019 2.08522 A10 0.99814 -0.00010 -0.00199 -0.00475 -0.00675 0.99140 A11 2.12647 0.00003 -0.00009 -0.00010 -0.00017 2.12630 A12 2.12638 0.00001 -0.00020 -0.00013 -0.00033 2.12605 A13 1.98551 0.00008 0.00075 0.00234 0.00309 1.98861 A14 1.73635 0.00007 0.00041 0.00173 0.00214 1.73849 A15 2.03033 -0.00004 0.00028 0.00023 0.00050 2.03083 A16 0.99780 -0.00011 -0.00203 -0.00489 -0.00693 0.99087 A17 1.73710 0.00008 0.00047 0.00205 0.00251 1.73961 A18 1.98503 0.00007 0.00070 0.00210 0.00281 1.98784 A19 2.12637 0.00002 -0.00023 -0.00020 -0.00043 2.12595 A20 2.12646 0.00003 -0.00007 -0.00004 -0.00009 2.12637 A21 2.03033 -0.00004 0.00029 0.00024 0.00052 2.03085 A22 2.17175 -0.00003 -0.00014 -0.00047 -0.00059 2.17116 A23 2.08501 0.00003 -0.00012 0.00033 0.00020 2.08521 A24 2.02638 0.00000 0.00027 0.00012 0.00038 2.02676 A25 1.99976 -0.00001 0.00172 0.00064 0.00235 2.00211 A26 1.89633 0.00003 -0.00025 -0.00042 -0.00066 1.89566 A27 1.89797 -0.00007 -0.00052 -0.00070 -0.00123 1.89674 A28 1.89897 0.00001 -0.00032 0.00013 -0.00020 1.89877 A29 1.89834 0.00003 -0.00046 0.00021 -0.00024 1.89810 A30 1.86815 0.00001 -0.00028 0.00012 -0.00017 1.86799 D1 1.99283 0.00014 0.00179 0.00642 0.00821 2.00104 D2 -1.15851 0.00006 0.00251 0.00407 0.00659 -1.15192 D3 -2.16265 0.00006 0.00186 0.00605 0.00792 -2.15473 D4 0.96920 -0.00002 0.00259 0.00370 0.00629 0.97550 D5 -0.13336 0.00009 0.00111 0.00643 0.00754 -0.12582 D6 2.99849 0.00002 0.00184 0.00408 0.00592 3.00440 D7 -0.00170 -0.00001 -0.00051 -0.00160 -0.00211 -0.00380 D8 -2.12926 -0.00004 -0.00107 -0.00188 -0.00295 -2.13222 D9 2.12629 -0.00003 -0.00031 -0.00141 -0.00173 2.12456 D10 -2.12965 0.00002 -0.00061 -0.00178 -0.00239 -2.13204 D11 2.02597 -0.00001 -0.00118 -0.00206 -0.00324 2.02273 D12 -0.00166 0.00000 -0.00042 -0.00159 -0.00201 -0.00368 D13 2.12589 0.00003 0.00013 -0.00135 -0.00122 2.12467 D14 -0.00168 0.00000 -0.00044 -0.00163 -0.00206 -0.00374 D15 -2.02931 0.00001 0.00032 -0.00116 -0.00084 -2.03015 D16 -1.41173 -0.00006 0.00124 -0.00149 -0.00024 -1.41198 D17 3.13592 -0.00009 0.00125 -0.00210 -0.00084 3.13508 D18 -0.01122 -0.00005 0.00049 -0.00248 -0.00199 -0.01321 D19 1.73991 0.00002 0.00048 0.00094 0.00143 1.74134 D20 0.00438 -0.00001 0.00050 0.00033 0.00083 0.00521 D21 3.14043 0.00003 -0.00026 -0.00005 -0.00032 3.14011 D22 -0.00065 0.00000 -0.00023 -0.00065 -0.00088 -0.00153 D23 2.12659 -0.00001 -0.00040 -0.00124 -0.00164 2.12495 D24 -1.98526 0.00002 0.00061 0.00143 0.00205 -1.98321 D25 1.98378 -0.00002 -0.00111 -0.00291 -0.00402 1.97975 D26 -2.17217 -0.00004 -0.00128 -0.00349 -0.00478 -2.17695 D27 -0.00083 0.00000 -0.00027 -0.00082 -0.00109 -0.00192 D28 -2.12832 0.00001 -0.00013 -0.00033 -0.00045 -2.12878 D29 -0.00108 0.00000 -0.00030 -0.00092 -0.00121 -0.00229 D30 2.17026 0.00003 0.00071 0.00176 0.00248 2.17273 D31 1.41267 0.00006 -0.00103 0.00212 0.00108 1.41375 D32 -1.73899 -0.00002 -0.00031 -0.00037 -0.00069 -1.73968 D33 0.01136 0.00004 -0.00036 0.00272 0.00236 0.01372 D34 -3.14030 -0.00004 0.00036 0.00023 0.00059 -3.13971 D35 -3.13580 0.00009 -0.00114 0.00232 0.00118 -3.13462 D36 -0.00427 0.00001 -0.00042 -0.00017 -0.00059 -0.00487 D37 -1.99165 -0.00014 -0.00133 -0.00494 -0.00628 -1.99793 D38 0.13447 -0.00009 -0.00072 -0.00496 -0.00568 0.12880 D39 2.16375 -0.00006 -0.00148 -0.00463 -0.00612 2.15763 D40 1.15971 -0.00006 -0.00202 -0.00253 -0.00456 1.15514 D41 -2.99735 -0.00002 -0.00141 -0.00255 -0.00396 -3.00132 D42 -0.96808 0.00002 -0.00218 -0.00222 -0.00440 -0.97248 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.025727 0.001800 NO RMS Displacement 0.007183 0.001200 NO Predicted change in Energy=-6.973204D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788509 1.093281 -0.238050 2 6 0 1.420270 -0.097515 0.443176 3 6 0 2.140768 -1.010015 -0.172310 4 6 0 -2.140546 -1.009802 -0.174159 5 6 0 -1.419917 -0.098636 0.443132 6 6 0 -0.788948 1.094076 -0.235547 7 1 0 1.137093 1.998795 0.247942 8 1 0 1.263027 -0.174513 1.504417 9 1 0 -1.262051 -0.178200 1.504074 10 1 0 -1.136277 1.136363 -1.260638 11 1 0 -1.135200 1.998102 0.254850 12 1 0 1.132782 1.131380 -1.264335 13 1 0 2.576017 -1.837721 0.354487 14 1 0 2.320555 -0.970610 -1.230839 15 1 0 -2.320600 -0.967962 -1.232543 16 1 0 -2.575576 -1.838759 0.350849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510359 0.000000 3 C 2.501356 1.315521 0.000000 4 C 3.606439 3.727303 4.281315 0.000000 5 C 2.600350 2.840188 3.726642 1.315514 0.000000 6 C 1.577459 2.600230 3.607552 2.501378 1.510394 7 H 1.085198 2.124340 3.199518 4.469087 3.312946 8 H 2.206504 1.075588 2.068794 3.885825 2.886221 9 H 2.975980 2.885631 3.883472 2.068764 1.075571 10 H 2.179987 3.310796 4.065762 2.606726 2.123324 11 H 2.182271 3.310212 4.468020 3.200353 2.124341 12 H 1.083161 2.123305 2.606555 4.060520 3.308271 13 H 3.483828 2.090917 1.073338 4.817768 4.358872 14 H 2.755438 2.091681 1.074411 4.584706 4.189707 15 H 3.860608 4.190444 4.585812 1.074404 2.091612 16 H 4.501191 4.359730 4.817096 1.073338 2.090954 6 7 8 9 10 6 C 0.000000 7 H 2.182180 0.000000 8 H 2.974457 2.513535 0.000000 9 H 2.206535 3.474632 2.525080 0.000000 10 H 1.083161 2.861435 3.888520 3.063908 0.000000 11 H 1.085193 2.272303 3.468885 2.512557 1.743359 12 H 2.180102 1.743389 3.064035 3.887714 2.269068 13 H 4.501840 4.098867 2.410922 4.336626 5.023439 14 H 3.862970 3.522036 3.038711 4.576322 4.048445 15 H 2.755351 4.790524 4.578525 3.038638 2.414870 16 H 3.483880 5.340535 4.339966 2.410960 3.676931 11 12 13 14 15 11 H 0.000000 12 H 2.864066 0.000000 13 H 5.338221 3.676829 0.000000 14 H 4.791948 2.414598 1.824939 0.000000 15 H 3.523500 4.041547 5.220346 4.641156 0.000000 16 H 4.099439 5.018214 5.151595 5.217999 1.824946 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788346 1.106753 -0.132338 2 6 0 1.420363 -0.139753 0.440342 3 6 0 2.140814 -0.993923 -0.253877 4 6 0 -2.140500 -0.994023 -0.254831 5 6 0 -1.419825 -0.141183 0.440775 6 6 0 -0.789110 1.107147 -0.129454 7 1 0 1.136949 1.965580 0.432061 8 1 0 1.263351 -0.310689 1.490588 9 1 0 -1.261726 -0.314613 1.490432 10 1 0 -1.136661 1.240244 -1.146672 11 1 0 -1.135342 1.964024 0.439342 12 1 0 1.132399 1.235861 -1.151257 13 1 0 2.576252 -1.865084 0.197262 14 1 0 2.320373 -0.860669 -1.304763 15 1 0 -2.320782 -0.858398 -1.305283 16 1 0 -2.575342 -1.866368 0.194592 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5649884 2.2603101 1.8106419 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8624993315 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.683000228 A.U. after 9 cycles Convg = 0.6601D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066740 0.000068703 0.000011254 2 6 -0.000576206 0.000063964 -0.000016061 3 6 0.000122471 -0.000142240 0.000055784 4 6 -0.000120466 -0.000141439 0.000038827 5 6 0.000580353 0.000056308 -0.000040856 6 6 0.000070700 0.000084652 0.000021990 7 1 0.000067083 -0.000000991 -0.000010508 8 1 -0.000039782 0.000005407 0.000067627 9 1 0.000040366 0.000007776 0.000071104 10 1 -0.000018790 -0.000000103 0.000007865 11 1 -0.000067020 -0.000013811 0.000008733 12 1 0.000016481 -0.000024608 0.000007144 13 1 0.000146078 0.000050202 -0.000035181 14 1 0.000119329 -0.000030769 -0.000073693 15 1 -0.000148578 -0.000024329 -0.000077667 16 1 -0.000125279 0.000041277 -0.000036364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580353 RMS 0.000136253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000330701 RMS 0.000085020 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.08D-05 DEPred=-6.97D-06 R= 1.55D+00 SS= 1.41D+00 RLast= 4.83D-02 DXNew= 5.0454D-01 1.4497D-01 Trust test= 1.55D+00 RLast= 4.83D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00207 0.00400 0.01250 0.01814 0.02011 Eigenvalues --- 0.02961 0.03106 0.03791 0.03868 0.04085 Eigenvalues --- 0.04706 0.05344 0.05489 0.07254 0.07411 Eigenvalues --- 0.09643 0.09916 0.10127 0.10730 0.11650 Eigenvalues --- 0.11810 0.13218 0.13958 0.15999 0.16248 Eigenvalues --- 0.16370 0.19343 0.25539 0.29444 0.30870 Eigenvalues --- 0.35378 0.35390 0.35617 0.35620 0.36508 Eigenvalues --- 0.36569 0.36645 0.36809 0.36809 0.37645 Eigenvalues --- 0.60727 0.75792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.85794452D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.55992 -2.02661 0.46669 Iteration 1 RMS(Cart)= 0.01342709 RMS(Int)= 0.00004908 Iteration 2 RMS(Cart)= 0.00006323 RMS(Int)= 0.00002254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002254 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85417 -0.00006 -0.00006 -0.00012 -0.00016 2.85400 R2 2.98096 -0.00022 -0.00075 0.00062 -0.00009 2.98087 R3 2.05073 0.00002 0.00015 -0.00002 0.00013 2.05086 R4 2.04688 0.00000 0.00005 -0.00004 0.00001 2.04688 R5 2.48598 0.00032 0.00003 0.00008 0.00013 2.48611 R6 2.03257 0.00007 -0.00010 0.00001 -0.00009 2.03248 R7 8.09051 0.00001 0.05232 0.01746 0.06974 8.16025 R8 2.02831 0.00000 -0.00003 0.00001 -0.00002 2.02830 R9 2.03034 0.00009 -0.00023 0.00013 -0.00010 2.03024 R10 2.48596 0.00033 0.00002 0.00008 0.00013 2.48609 R11 2.03033 0.00010 -0.00024 0.00015 -0.00009 2.03024 R12 2.02831 0.00000 -0.00003 0.00000 -0.00003 2.02829 R13 2.85423 -0.00006 0.00002 -0.00005 -0.00002 2.85421 R14 2.03253 0.00008 -0.00013 0.00001 -0.00012 2.03241 R15 2.04688 0.00000 0.00006 -0.00005 0.00001 2.04688 R16 2.05072 0.00001 0.00014 -0.00002 0.00011 2.05083 A1 2.00200 -0.00008 0.00253 -0.00011 0.00244 2.00444 A2 1.89813 -0.00001 -0.00006 -0.00120 -0.00127 1.89687 A3 1.89878 0.00001 -0.00010 -0.00059 -0.00069 1.89809 A4 1.89662 0.00002 -0.00169 0.00122 -0.00048 1.89614 A5 1.89582 0.00009 -0.00077 0.00108 0.00031 1.89612 A6 1.86803 -0.00002 -0.00005 -0.00044 -0.00049 1.86754 A7 2.17117 -0.00001 -0.00077 0.00003 -0.00070 2.17047 A8 2.02674 -0.00002 0.00036 0.00011 0.00045 2.02719 A9 2.08522 0.00003 0.00038 -0.00016 0.00019 2.08542 A10 0.99140 -0.00008 -0.00937 -0.00399 -0.01339 0.97801 A11 2.12630 0.00004 -0.00022 0.00045 0.00027 2.12657 A12 2.12605 0.00004 -0.00041 -0.00021 -0.00060 2.12544 A13 1.98861 0.00006 0.00439 0.00202 0.00639 1.99500 A14 1.73849 0.00014 0.00310 0.00265 0.00573 1.74422 A15 2.03083 -0.00009 0.00062 -0.00023 0.00033 2.03115 A16 0.99087 -0.00009 -0.00962 -0.00428 -0.01392 0.97695 A17 1.73961 0.00016 0.00364 0.00351 0.00712 1.74673 A18 1.98784 0.00004 0.00397 0.00133 0.00531 1.99314 A19 2.12595 0.00005 -0.00054 -0.00029 -0.00081 2.12514 A20 2.12637 0.00004 -0.00011 0.00051 0.00045 2.12682 A21 2.03085 -0.00009 0.00064 -0.00021 0.00036 2.03121 A22 2.17116 0.00000 -0.00084 0.00012 -0.00069 2.17047 A23 2.08521 0.00003 0.00038 -0.00018 0.00019 2.08539 A24 2.02676 -0.00003 0.00043 0.00004 0.00045 2.02721 A25 2.00211 -0.00009 0.00267 -0.00003 0.00264 2.00475 A26 1.89566 0.00009 -0.00089 0.00093 0.00005 1.89571 A27 1.89674 0.00002 -0.00161 0.00138 -0.00025 1.89650 A28 1.89877 0.00001 -0.00013 -0.00054 -0.00067 1.89809 A29 1.89810 -0.00001 -0.00011 -0.00130 -0.00141 1.89669 A30 1.86799 -0.00002 -0.00010 -0.00047 -0.00057 1.86742 D1 2.00104 0.00015 0.01177 0.00677 0.01855 2.01959 D2 -1.15192 0.00004 0.00881 0.00517 0.01400 -1.13792 D3 -2.15473 0.00011 0.01126 0.00739 0.01865 -2.13608 D4 0.97550 0.00000 0.00831 0.00578 0.01409 0.98959 D5 -0.12582 0.00009 0.01111 0.00589 0.01700 -0.10882 D6 3.00440 -0.00002 0.00816 0.00429 0.01245 3.01685 D7 -0.00380 -0.00001 -0.00299 -0.00363 -0.00663 -0.01043 D8 -2.13222 -0.00003 -0.00398 -0.00361 -0.00761 -2.13982 D9 2.12456 -0.00006 -0.00251 -0.00430 -0.00683 2.11774 D10 -2.13204 0.00004 -0.00337 -0.00292 -0.00630 -2.13834 D11 2.02273 0.00002 -0.00436 -0.00291 -0.00727 2.01545 D12 -0.00368 -0.00001 -0.00290 -0.00360 -0.00650 -0.01017 D13 2.12467 0.00001 -0.00197 -0.00365 -0.00563 2.11904 D14 -0.00374 -0.00001 -0.00297 -0.00364 -0.00660 -0.01035 D15 -2.03015 -0.00004 -0.00150 -0.00433 -0.00583 -2.03597 D16 -1.41198 -0.00015 -0.00110 -0.00183 -0.00290 -1.41488 D17 3.13508 -0.00016 -0.00205 -0.00214 -0.00417 3.13091 D18 -0.01321 -0.00005 -0.00339 -0.00091 -0.00431 -0.01751 D19 1.74134 -0.00003 0.00195 -0.00018 0.00179 1.74313 D20 0.00521 -0.00004 0.00100 -0.00048 0.00053 0.00574 D21 3.14011 0.00006 -0.00034 0.00075 0.00039 3.14050 D22 -0.00153 0.00000 -0.00124 -0.00133 -0.00256 -0.00410 D23 2.12495 -0.00002 -0.00232 -0.00314 -0.00547 2.11948 D24 -1.98321 -0.00001 0.00285 -0.00042 0.00248 -1.98073 D25 1.97975 0.00001 -0.00563 -0.00264 -0.00831 1.97145 D26 -2.17695 -0.00002 -0.00671 -0.00445 -0.01122 -2.18816 D27 -0.00192 0.00000 -0.00154 -0.00172 -0.00327 -0.00519 D28 -2.12878 0.00002 -0.00064 -0.00015 -0.00077 -2.12954 D29 -0.00229 0.00000 -0.00172 -0.00196 -0.00367 -0.00596 D30 2.17273 0.00001 0.00345 0.00077 0.00428 2.17701 D31 1.41375 0.00016 0.00228 0.00330 0.00553 1.41929 D32 -1.73968 0.00005 -0.00089 0.00153 0.00059 -1.73909 D33 0.01372 0.00004 0.00389 0.00130 0.00519 0.01891 D34 -3.13971 -0.00007 0.00071 -0.00047 0.00026 -3.13946 D35 -3.13462 0.00014 0.00250 0.00252 0.00499 -3.12963 D36 -0.00487 0.00003 -0.00068 0.00075 0.00005 -0.00482 D37 -1.99793 -0.00015 -0.00902 -0.00341 -0.01244 -2.01037 D38 0.12880 -0.00009 -0.00844 -0.00262 -0.01107 0.11773 D39 2.15763 -0.00011 -0.00868 -0.00419 -0.01288 2.14475 D40 1.15514 -0.00004 -0.00594 -0.00169 -0.00765 1.14749 D41 -3.00132 0.00002 -0.00536 -0.00091 -0.00628 -3.00759 D42 -0.97248 0.00000 -0.00560 -0.00247 -0.00808 -0.98057 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.048573 0.001800 NO RMS Displacement 0.013440 0.001200 NO Predicted change in Energy=-8.795859D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788072 1.086603 -0.241733 2 6 0 1.423897 -0.100057 0.442733 3 6 0 2.159565 -1.003386 -0.168469 4 6 0 -2.158653 -1.003035 -0.173781 5 6 0 -1.423196 -0.102990 0.442482 6 6 0 -0.789320 1.088865 -0.234970 7 1 0 1.138326 1.994188 0.239322 8 1 0 1.259987 -0.179751 1.502719 9 1 0 -1.258271 -0.189303 1.501756 10 1 0 -1.139426 1.134297 -1.258985 11 1 0 -1.133164 1.992371 0.258208 12 1 0 1.129918 1.120426 -1.268984 13 1 0 2.600623 -1.826713 0.360334 14 1 0 2.346259 -0.960104 -1.225596 15 1 0 -2.345389 -0.953439 -1.230623 16 1 0 -2.599323 -1.829708 0.350093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510274 0.000000 3 C 2.500882 1.315590 0.000000 4 C 3.613086 3.745680 4.318220 0.000000 5 C 2.602496 2.847094 3.744348 1.315582 0.000000 6 C 1.577408 2.602143 3.616332 2.500972 1.510384 7 H 1.085266 2.123390 3.192909 4.474826 3.316749 8 H 2.206687 1.075540 2.068932 3.895580 2.886081 9 H 2.975771 2.885052 3.890242 2.068881 1.075505 10 H 2.179983 3.315132 4.079492 2.604742 2.122827 11 H 2.182087 3.309209 4.471987 3.195418 2.123349 12 H 1.083165 2.122728 2.604205 4.064880 3.308209 13 H 3.483567 2.091128 1.073328 4.859468 4.378251 14 H 2.754077 2.091352 1.074358 4.626271 4.210215 15 H 3.867590 4.211401 4.628744 1.074358 2.091167 16 H 4.508833 4.380249 4.857852 1.073323 2.091259 6 7 8 9 10 6 C 0.000000 7 H 2.181830 0.000000 8 H 2.971298 2.517337 0.000000 9 H 2.206773 3.479231 2.518277 0.000000 10 H 1.083165 2.858757 3.887276 3.063941 0.000000 11 H 1.085253 2.271570 3.463249 2.514311 1.743045 12 H 2.180288 1.743134 3.064264 3.885336 2.269408 13 H 4.510732 4.092950 2.411396 4.344540 5.037633 14 H 3.874464 3.511827 3.038526 4.585327 4.066648 15 H 2.753848 4.794321 4.590042 3.038358 2.411181 16 H 3.483745 5.348315 4.352606 2.411571 3.675018 11 12 13 14 15 11 H 0.000000 12 H 2.866032 0.000000 13 H 5.342003 3.674681 0.000000 14 H 4.798454 2.410388 1.825071 0.000000 15 H 3.516234 4.047239 5.268471 4.691655 0.000000 16 H 4.094673 5.023140 5.199957 5.262869 1.825100 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787610 1.101866 -0.131130 2 6 0 1.424160 -0.143653 0.438443 3 6 0 2.159690 -0.985327 -0.255357 4 6 0 -2.158529 -0.985842 -0.258102 5 6 0 -1.422931 -0.147450 0.439573 6 6 0 -0.789778 1.102985 -0.123266 7 1 0 1.137921 1.960348 0.432869 8 1 0 1.260916 -0.322641 1.486347 9 1 0 -1.257340 -0.332855 1.485955 10 1 0 -1.140519 1.244319 -1.138279 11 1 0 -1.133556 1.956047 0.452821 12 1 0 1.128822 1.232166 -1.150856 13 1 0 2.601284 -1.854558 0.193491 14 1 0 2.345729 -0.842853 -1.303850 15 1 0 -2.345922 -0.837226 -1.305500 16 1 0 -2.598667 -1.858219 0.186038 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6168385 2.2348939 1.7987932 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6787440419 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.683014110 A.U. after 10 cycles Convg = 0.2992D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183299 0.000104115 -0.000012059 2 6 -0.000510538 0.000074958 0.000029052 3 6 -0.000063637 -0.000180610 0.000089673 4 6 0.000074803 -0.000160139 0.000032412 5 6 0.000515836 0.000046086 -0.000045898 6 6 0.000186096 0.000148760 0.000031296 7 1 0.000024103 0.000035191 -0.000022270 8 1 -0.000060181 -0.000006618 0.000089635 9 1 0.000063509 -0.000003989 0.000091726 10 1 0.000025226 0.000035777 -0.000012192 11 1 -0.000021459 0.000004014 0.000026025 12 1 -0.000030516 -0.000025391 -0.000014164 13 1 0.000110677 0.000034406 -0.000040787 14 1 0.000185472 -0.000065233 -0.000101913 15 1 -0.000263812 -0.000048408 -0.000099575 16 1 -0.000052281 0.000007080 -0.000040962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515836 RMS 0.000136830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000400983 RMS 0.000105400 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.39D-05 DEPred=-8.80D-06 R= 1.58D+00 SS= 1.41D+00 RLast= 9.14D-02 DXNew= 5.0454D-01 2.7417D-01 Trust test= 1.58D+00 RLast= 9.14D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00123 0.00455 0.01240 0.01858 0.02016 Eigenvalues --- 0.02951 0.03104 0.03772 0.03825 0.04019 Eigenvalues --- 0.04599 0.05338 0.05468 0.07192 0.07512 Eigenvalues --- 0.09667 0.09941 0.10149 0.10801 0.11618 Eigenvalues --- 0.11745 0.13269 0.14172 0.15998 0.16189 Eigenvalues --- 0.16900 0.19381 0.25788 0.29453 0.31111 Eigenvalues --- 0.35378 0.35390 0.35617 0.35620 0.36508 Eigenvalues --- 0.36569 0.36645 0.36809 0.36810 0.37902 Eigenvalues --- 0.60785 0.77557 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.93119175D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57985 -0.12797 -1.22526 0.77339 Iteration 1 RMS(Cart)= 0.01169535 RMS(Int)= 0.00004575 Iteration 2 RMS(Cart)= 0.00005556 RMS(Int)= 0.00002451 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002451 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85400 0.00004 -0.00021 0.00026 0.00006 2.85407 R2 2.98087 -0.00038 -0.00089 -0.00056 -0.00142 2.97945 R3 2.05086 0.00003 0.00013 0.00003 0.00016 2.05101 R4 2.04688 0.00000 0.00002 0.00000 0.00002 2.04690 R5 2.48611 0.00038 0.00042 -0.00022 0.00022 2.48632 R6 2.03248 0.00010 0.00007 -0.00003 0.00004 2.03251 R7 8.16025 -0.00015 0.04152 0.01026 0.05175 8.21200 R8 2.02830 0.00000 -0.00001 -0.00002 -0.00003 2.02827 R9 2.03024 0.00013 0.00005 0.00006 0.00011 2.03036 R10 2.48609 0.00040 0.00042 -0.00024 0.00020 2.48629 R11 2.03024 0.00014 0.00007 0.00007 0.00014 2.03038 R12 2.02829 0.00000 -0.00002 -0.00003 -0.00004 2.02824 R13 2.85421 0.00004 -0.00011 0.00038 0.00027 2.85449 R14 2.03241 0.00010 0.00005 -0.00005 0.00000 2.03241 R15 2.04688 0.00000 0.00002 0.00000 0.00002 2.04690 R16 2.05083 0.00002 0.00012 0.00001 0.00013 2.05096 A1 2.00444 -0.00009 0.00080 -0.00007 0.00074 2.00518 A2 1.89687 0.00001 -0.00036 -0.00028 -0.00066 1.89621 A3 1.89809 0.00005 -0.00021 0.00018 -0.00003 1.89806 A4 1.89614 -0.00001 -0.00033 0.00000 -0.00033 1.89581 A5 1.89612 0.00004 0.00012 0.00025 0.00036 1.89649 A6 1.86754 -0.00001 -0.00008 -0.00007 -0.00015 1.86739 A7 2.17047 0.00004 -0.00054 0.00020 -0.00031 2.17016 A8 2.02719 -0.00005 0.00018 0.00011 0.00026 2.02745 A9 2.08542 0.00000 0.00033 -0.00031 -0.00001 2.08541 A10 0.97801 -0.00006 -0.00889 -0.00232 -0.01125 0.96676 A11 2.12657 0.00002 0.00016 0.00016 0.00038 2.12695 A12 2.12544 0.00009 -0.00031 0.00021 -0.00008 2.12537 A13 1.99500 0.00000 0.00438 0.00094 0.00530 2.00030 A14 1.74422 0.00019 0.00390 0.00217 0.00606 1.75028 A15 2.03115 -0.00011 0.00014 -0.00036 -0.00029 2.03086 A16 0.97695 -0.00008 -0.00924 -0.00289 -0.01217 0.96478 A17 1.74673 0.00027 0.00481 0.00383 0.00860 1.75533 A18 1.99314 -0.00006 0.00367 -0.00040 0.00327 1.99642 A19 2.12514 0.00012 -0.00045 0.00005 -0.00036 2.12478 A20 2.12682 0.00000 0.00028 0.00029 0.00060 2.12742 A21 2.03121 -0.00012 0.00017 -0.00033 -0.00024 2.03097 A22 2.17047 0.00005 -0.00054 0.00035 -0.00019 2.17028 A23 2.08539 0.00000 0.00032 -0.00035 -0.00004 2.08535 A24 2.02721 -0.00006 0.00017 0.00000 0.00017 2.02738 A25 2.00475 -0.00011 0.00094 0.00007 0.00100 2.00576 A26 1.89571 0.00005 -0.00003 -0.00004 -0.00007 1.89565 A27 1.89650 0.00000 -0.00019 0.00026 0.00006 1.89656 A28 1.89809 0.00004 -0.00017 0.00025 0.00008 1.89817 A29 1.89669 0.00004 -0.00048 -0.00043 -0.00090 1.89579 A30 1.86742 -0.00002 -0.00013 -0.00013 -0.00026 1.86716 D1 2.01959 0.00013 0.01274 0.00625 0.01898 2.03858 D2 -1.13792 0.00004 0.00866 0.00642 0.01508 -1.12284 D3 -2.13608 0.00007 0.01259 0.00599 0.01857 -2.11751 D4 0.98959 -0.00002 0.00851 0.00616 0.01467 1.00426 D5 -0.10882 0.00010 0.01219 0.00584 0.01802 -0.09080 D6 3.01685 0.00000 0.00811 0.00601 0.01412 3.03097 D7 -0.01043 -0.00004 -0.00431 -0.00683 -0.01115 -0.02158 D8 -2.13982 -0.00006 -0.00471 -0.00717 -0.01189 -2.15172 D9 2.11774 -0.00007 -0.00444 -0.00714 -0.01158 2.10615 D10 -2.13834 0.00001 -0.00414 -0.00641 -0.01056 -2.14890 D11 2.01545 -0.00001 -0.00454 -0.00676 -0.01130 2.00415 D12 -0.01017 -0.00002 -0.00427 -0.00672 -0.01099 -0.02116 D13 2.11904 0.00000 -0.00394 -0.00646 -0.01040 2.10864 D14 -0.01035 -0.00002 -0.00434 -0.00681 -0.01115 -0.02149 D15 -2.03597 -0.00003 -0.00407 -0.00677 -0.01084 -2.04681 D16 -1.41488 -0.00018 -0.00299 -0.00027 -0.00324 -1.41812 D17 3.13091 -0.00014 -0.00401 -0.00021 -0.00420 3.12671 D18 -0.01751 -0.00003 -0.00387 0.00091 -0.00298 -0.02049 D19 1.74313 -0.00008 0.00122 -0.00045 0.00078 1.74391 D20 0.00574 -0.00004 0.00020 -0.00039 -0.00018 0.00556 D21 3.14050 0.00007 0.00034 0.00073 0.00104 3.14154 D22 -0.00410 0.00000 -0.00166 -0.00252 -0.00416 -0.00826 D23 2.11948 -0.00002 -0.00353 -0.00447 -0.00803 2.11145 D24 -1.98073 -0.00001 0.00178 -0.00251 -0.00068 -1.98141 D25 1.97145 0.00001 -0.00557 -0.00329 -0.00889 1.96255 D26 -2.18816 0.00000 -0.00743 -0.00525 -0.01276 -2.20093 D27 -0.00519 0.00000 -0.00213 -0.00328 -0.00542 -0.01061 D28 -2.12954 0.00001 -0.00053 -0.00178 -0.00226 -2.13180 D29 -0.00596 -0.00001 -0.00239 -0.00374 -0.00613 -0.01210 D30 2.17701 0.00000 0.00291 -0.00177 0.00122 2.17823 D31 1.41929 0.00022 0.00469 0.00304 0.00770 1.42698 D32 -1.73909 0.00013 0.00034 0.00309 0.00340 -1.73569 D33 0.01891 0.00000 0.00443 -0.00020 0.00424 0.02315 D34 -3.13946 -0.00010 0.00007 -0.00015 -0.00006 -3.13951 D35 -3.12963 0.00011 0.00453 0.00085 0.00535 -3.12428 D36 -0.00482 0.00001 0.00017 0.00090 0.00105 -0.00376 D37 -2.01037 -0.00012 -0.00877 0.00001 -0.00876 -2.01913 D38 0.11773 -0.00010 -0.00829 0.00020 -0.00810 0.10963 D39 2.14475 -0.00007 -0.00880 -0.00006 -0.00885 2.13590 D40 1.14749 -0.00003 -0.00454 -0.00004 -0.00460 1.14290 D41 -3.00759 -0.00001 -0.00407 0.00015 -0.00393 -3.01152 D42 -0.98057 0.00002 -0.00457 -0.00010 -0.00469 -0.98525 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.041681 0.001800 NO RMS Displacement 0.011704 0.001200 NO Predicted change in Energy=-4.868564D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786989 1.081098 -0.246973 2 6 0 1.425085 -0.101716 0.442096 3 6 0 2.173806 -0.998277 -0.163440 4 6 0 -2.171784 -0.997744 -0.174544 5 6 0 -1.423831 -0.107645 0.441348 6 6 0 -0.789599 1.085881 -0.233147 7 1 0 1.140500 1.991124 0.227228 8 1 0 1.254424 -0.182501 1.500952 9 1 0 -1.251363 -0.201838 1.498749 10 1 0 -1.144135 1.137415 -1.255357 11 1 0 -1.129839 1.987457 0.266173 12 1 0 1.124639 1.108479 -1.275811 13 1 0 2.619295 -1.817104 0.368594 14 1 0 2.368315 -0.953085 -1.219138 15 1 0 -2.366223 -0.939784 -1.229644 16 1 0 -2.616373 -1.823496 0.347421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510308 0.000000 3 C 2.500808 1.315705 0.000000 4 C 3.616789 3.757735 4.345604 0.000000 5 C 2.602810 2.848922 3.755261 1.315687 0.000000 6 C 1.576656 2.602146 3.623582 2.501072 1.510529 7 H 1.085349 2.123001 3.186983 4.479506 3.320613 8 H 2.206903 1.075560 2.069047 3.900104 2.881218 9 H 2.974618 2.879221 3.889598 2.068949 1.075507 10 H 2.179277 3.319289 4.094166 2.604442 2.123019 11 H 2.181521 3.305030 4.473616 3.192382 2.122868 12 H 1.083173 2.122744 2.603179 4.063910 3.304889 13 H 3.483654 2.091434 1.073312 4.890888 4.390264 14 H 2.753833 2.091461 1.074418 4.658934 4.225205 15 H 3.871996 4.227421 4.663912 1.074431 2.091118 16 H 4.513629 4.393959 4.887513 1.073300 2.091680 6 7 8 9 10 6 C 0.000000 7 H 2.180984 0.000000 8 H 2.965455 2.521904 0.000000 9 H 2.207014 3.485234 2.505862 0.000000 10 H 1.083174 2.854196 3.884907 3.064343 0.000000 11 H 1.085321 2.270675 3.452261 2.515357 1.742938 12 H 2.179901 1.743112 3.064945 3.880786 2.269051 13 H 4.517740 4.087716 2.411854 4.343769 5.052703 14 H 3.886127 3.502552 3.038658 4.588393 4.087641 15 H 2.753556 4.796853 4.597686 3.038356 2.410169 16 H 3.484055 5.355359 4.359653 2.412175 3.674694 11 12 13 14 15 11 H 0.000000 12 H 2.869318 0.000000 13 H 5.342394 3.673840 0.000000 14 H 4.805207 2.408316 1.824941 0.000000 15 H 3.512102 4.047669 5.308431 4.734568 0.000000 16 H 4.091424 5.022602 5.235715 5.297059 1.825008 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786038 1.098265 -0.131857 2 6 0 1.425649 -0.146442 0.436152 3 6 0 2.174062 -0.978278 -0.255951 4 6 0 -2.171538 -0.979492 -0.261590 5 6 0 -1.423262 -0.154131 0.438334 6 6 0 -0.790533 1.100627 -0.115681 7 1 0 1.139680 1.957201 0.429526 8 1 0 1.256399 -0.331591 1.482050 9 1 0 -1.249378 -0.352254 1.481036 10 1 0 -1.146416 1.252702 -1.127356 11 1 0 -1.130604 1.948218 0.470718 12 1 0 1.122345 1.227413 -1.153367 13 1 0 2.620671 -1.845387 0.192002 14 1 0 2.367184 -0.828844 -1.302252 15 1 0 -2.367370 -0.817667 -1.305556 16 1 0 -2.615016 -1.853079 0.176756 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6568120 2.2176946 1.7907399 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5707043112 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.683024405 A.U. after 10 cycles Convg = 0.2707D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098116 0.000043908 -0.000020746 2 6 -0.000236644 0.000123806 0.000044178 3 6 -0.000132256 -0.000122931 0.000063439 4 6 0.000151059 -0.000072668 -0.000065989 5 6 0.000257481 0.000060663 -0.000097993 6 6 0.000096085 0.000134060 0.000080574 7 1 0.000037044 0.000030225 -0.000048330 8 1 -0.000049977 0.000000802 0.000061316 9 1 0.000056505 0.000000890 0.000053644 10 1 -0.000017452 0.000049764 0.000008285 11 1 -0.000029613 -0.000029209 0.000047233 12 1 0.000004097 -0.000070059 0.000001378 13 1 0.000030239 0.000000747 -0.000007996 14 1 0.000154643 -0.000064382 -0.000063196 15 1 -0.000306202 -0.000029369 -0.000045996 16 1 0.000083107 -0.000056246 -0.000009802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306202 RMS 0.000095334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000300685 RMS 0.000083172 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.03D-05 DEPred=-4.87D-06 R= 2.11D+00 SS= 1.41D+00 RLast= 8.20D-02 DXNew= 5.0454D-01 2.4601D-01 Trust test= 2.11D+00 RLast= 8.20D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00047 0.00741 0.01243 0.01904 0.02060 Eigenvalues --- 0.02947 0.03075 0.03743 0.03761 0.03964 Eigenvalues --- 0.04508 0.05191 0.05335 0.06541 0.07577 Eigenvalues --- 0.09676 0.10092 0.10233 0.10867 0.11220 Eigenvalues --- 0.11684 0.13254 0.13623 0.15997 0.16149 Eigenvalues --- 0.17336 0.19440 0.25603 0.29459 0.31035 Eigenvalues --- 0.35379 0.35391 0.35617 0.35621 0.36509 Eigenvalues --- 0.36571 0.36645 0.36809 0.36812 0.37251 Eigenvalues --- 0.60834 0.69602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.86914612D-06. DidBck=F Rises=F RFO-DIIS coefs: -0.06247 2.52718 -0.74246 -2.40586 1.68361 Iteration 1 RMS(Cart)= 0.01195063 RMS(Int)= 0.00007999 Iteration 2 RMS(Cart)= 0.00005829 RMS(Int)= 0.00006885 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006885 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85407 0.00002 -0.00056 0.00060 0.00009 2.85416 R2 2.97945 -0.00014 -0.00041 -0.00111 -0.00142 2.97803 R3 2.05101 0.00002 0.00012 0.00004 0.00016 2.05117 R4 2.04690 0.00000 0.00002 0.00000 0.00001 2.04691 R5 2.48632 0.00025 0.00074 -0.00045 0.00034 2.48666 R6 2.03251 0.00007 0.00013 -0.00007 0.00006 2.03257 R7 8.21200 -0.00015 0.03903 0.01665 0.05560 8.26760 R8 2.02827 0.00001 0.00001 -0.00005 -0.00004 2.02823 R9 2.03036 0.00009 0.00003 0.00012 0.00015 2.03050 R10 2.48629 0.00028 0.00077 -0.00049 0.00034 2.48662 R11 2.03038 0.00010 0.00004 0.00014 0.00018 2.03056 R12 2.02824 0.00000 0.00001 -0.00006 -0.00005 2.02820 R13 2.85449 0.00000 -0.00055 0.00077 0.00024 2.85473 R14 2.03241 0.00006 0.00013 -0.00010 0.00003 2.03245 R15 2.04690 0.00000 0.00002 -0.00001 0.00001 2.04692 R16 2.05096 0.00001 0.00012 0.00002 0.00014 2.05110 A1 2.00518 -0.00006 0.00087 -0.00013 0.00079 2.00596 A2 1.89621 -0.00001 -0.00029 -0.00053 -0.00086 1.89535 A3 1.89806 0.00003 -0.00052 0.00048 -0.00004 1.89802 A4 1.89581 0.00002 -0.00013 0.00001 -0.00013 1.89569 A5 1.89649 0.00004 0.00008 0.00032 0.00039 1.89688 A6 1.86739 -0.00001 -0.00007 -0.00015 -0.00021 1.86718 A7 2.17016 0.00006 -0.00086 0.00043 -0.00034 2.16981 A8 2.02745 -0.00006 0.00011 0.00023 0.00027 2.02772 A9 2.08541 0.00000 0.00070 -0.00065 -0.00002 2.08540 A10 0.96676 0.00000 -0.00835 -0.00390 -0.01236 0.95440 A11 2.12695 -0.00001 0.00006 0.00042 0.00063 2.12758 A12 2.12537 0.00008 -0.00063 0.00032 -0.00025 2.12512 A13 2.00030 -0.00005 0.00439 0.00146 0.00579 2.00609 A14 1.75028 0.00014 0.00265 0.00392 0.00653 1.75681 A15 2.03086 -0.00007 0.00056 -0.00073 -0.00037 2.03049 A16 0.96478 -0.00004 -0.00820 -0.00474 -0.01302 0.95175 A17 1.75533 0.00030 0.00211 0.00635 0.00836 1.76369 A18 1.99642 -0.00017 0.00484 -0.00051 0.00433 2.00075 A19 2.12478 0.00016 -0.00064 0.00009 -0.00045 2.12433 A20 2.12742 -0.00006 0.00008 0.00059 0.00079 2.12821 A21 2.03097 -0.00009 0.00055 -0.00068 -0.00034 2.03064 A22 2.17028 0.00008 -0.00096 0.00066 -0.00029 2.16999 A23 2.08535 -0.00001 0.00073 -0.00071 -0.00002 2.08533 A24 2.02738 -0.00007 0.00020 0.00006 0.00022 2.02760 A25 2.00576 -0.00010 0.00090 0.00006 0.00098 2.00674 A26 1.89565 0.00006 0.00018 -0.00011 0.00008 1.89573 A27 1.89656 0.00003 -0.00022 0.00040 0.00016 1.89673 A28 1.89817 0.00000 -0.00053 0.00059 0.00003 1.89820 A29 1.89579 0.00004 -0.00032 -0.00073 -0.00104 1.89476 A30 1.86716 -0.00002 -0.00007 -0.00023 -0.00030 1.86685 D1 2.03858 0.00007 0.00918 0.00975 0.01892 2.05749 D2 -1.12284 0.00002 0.00395 0.01023 0.01418 -1.10866 D3 -2.11751 0.00004 0.00938 0.00927 0.01864 -2.09887 D4 1.00426 0.00000 0.00415 0.00975 0.01391 1.01816 D5 -0.09080 0.00003 0.00886 0.00906 0.01790 -0.07290 D6 3.03097 -0.00001 0.00363 0.00954 0.01316 3.04413 D7 -0.02158 -0.00008 0.00168 -0.01006 -0.00841 -0.03000 D8 -2.15172 -0.00006 0.00161 -0.01078 -0.00919 -2.16091 D9 2.10615 -0.00008 0.00172 -0.01066 -0.00896 2.09719 D10 -2.14890 -0.00004 0.00156 -0.00928 -0.00774 -2.15664 D11 2.00415 -0.00001 0.00150 -0.01001 -0.00852 1.99563 D12 -0.02116 -0.00004 0.00160 -0.00989 -0.00829 -0.02945 D13 2.10864 -0.00006 0.00166 -0.00928 -0.00763 2.10101 D14 -0.02149 -0.00003 0.00160 -0.01001 -0.00841 -0.02990 D15 -2.04681 -0.00006 0.00170 -0.00989 -0.00818 -2.05499 D16 -1.41812 -0.00012 -0.00358 -0.00077 -0.00431 -1.42243 D17 3.12671 -0.00006 -0.00489 -0.00044 -0.00526 3.12145 D18 -0.02049 0.00001 -0.00561 0.00164 -0.00403 -0.02452 D19 1.74391 -0.00008 0.00181 -0.00127 0.00057 1.74448 D20 0.00556 -0.00002 0.00051 -0.00094 -0.00038 0.00518 D21 3.14154 0.00005 -0.00021 0.00114 0.00085 -3.14079 D22 -0.00826 -0.00001 0.00051 -0.00365 -0.00310 -0.01136 D23 2.11145 -0.00001 0.00017 -0.00700 -0.00690 2.10454 D24 -1.98141 -0.00001 0.00456 -0.00373 0.00096 -1.98045 D25 1.96255 0.00001 -0.00330 -0.00475 -0.00815 1.95440 D26 -2.20093 0.00000 -0.00364 -0.00809 -0.01195 -2.21288 D27 -0.01061 0.00000 0.00075 -0.00483 -0.00409 -0.01469 D28 -2.13180 -0.00001 0.00122 -0.00214 -0.00081 -2.13261 D29 -0.01210 -0.00002 0.00088 -0.00548 -0.00461 -0.01671 D30 2.17823 -0.00002 0.00527 -0.00222 0.00326 2.18148 D31 1.42698 0.00021 0.00288 0.00482 0.00760 1.43458 D32 -1.73569 0.00017 -0.00258 0.00515 0.00250 -1.73319 D33 0.02315 -0.00006 0.00557 -0.00063 0.00497 0.02812 D34 -3.13951 -0.00010 0.00011 -0.00031 -0.00014 -3.13966 D35 -3.12428 0.00000 0.00488 0.00134 0.00614 -3.11815 D36 -0.00376 -0.00003 -0.00058 0.00167 0.00103 -0.00274 D37 -2.01913 -0.00005 -0.01066 -0.00054 -0.01120 -2.03033 D38 0.10963 -0.00004 -0.01020 -0.00019 -0.01039 0.09924 D39 2.13590 -0.00004 -0.01075 -0.00055 -0.01130 2.12460 D40 1.14290 -0.00002 -0.00537 -0.00085 -0.00624 1.13665 D41 -3.01152 0.00000 -0.00491 -0.00050 -0.00544 -3.01696 D42 -0.98525 -0.00001 -0.00546 -0.00085 -0.00634 -0.99160 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.043577 0.001800 NO RMS Displacement 0.011960 0.001200 NO Predicted change in Energy=-3.048746D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786081 1.075507 -0.251465 2 6 0 1.426222 -0.104100 0.441298 3 6 0 2.188925 -0.992673 -0.158932 4 6 0 -2.186072 -0.992038 -0.174372 5 6 0 -1.424570 -0.112264 0.440129 6 6 0 -0.789693 1.082211 -0.232365 7 1 0 1.142148 1.987341 0.217511 8 1 0 1.248462 -0.187076 1.498847 9 1 0 -1.244468 -0.213717 1.495603 10 1 0 -1.147655 1.138313 -1.253147 11 1 0 -1.127315 1.982317 0.271521 12 1 0 1.120697 1.097983 -1.281420 13 1 0 2.639505 -1.806996 0.375684 14 1 0 2.391375 -0.944390 -1.213079 15 1 0 -2.388330 -0.926164 -1.227632 16 1 0 -2.635407 -1.815987 0.346325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510356 0.000000 3 C 2.500781 1.315885 0.000000 4 C 3.621378 3.770431 4.375025 0.000000 5 C 2.603090 2.850804 3.767139 1.315864 0.000000 6 C 1.575904 2.602198 3.630799 2.501149 1.510658 7 H 1.085433 2.122476 3.180870 4.484118 3.323543 8 H 2.207149 1.075590 2.069224 3.904311 2.876035 9 H 2.972789 2.873354 3.890045 2.069110 1.075525 10 H 2.178679 3.322586 4.107453 2.603932 2.123160 11 H 2.181033 3.301896 4.475858 3.188507 2.122277 12 H 1.083180 2.122759 2.602294 4.065521 3.302546 13 H 3.483866 2.091940 1.073293 4.924724 4.403745 14 H 2.753480 2.091547 1.074497 4.694060 4.241104 15 H 3.877689 4.244045 4.700831 1.074526 2.091099 16 H 4.519366 4.408674 4.920092 1.073275 2.092271 6 7 8 9 10 6 C 0.000000 7 H 2.180288 0.000000 8 H 2.960111 2.526106 0.000000 9 H 2.207289 3.489142 2.493074 0.000000 10 H 1.083181 2.850768 3.882203 3.064798 0.000000 11 H 1.085394 2.270111 3.443387 2.516877 1.742805 12 H 2.179531 1.743047 3.065548 3.876392 2.268887 13 H 4.525112 4.082168 2.412600 4.344882 5.066608 14 H 3.897192 3.493165 3.038802 4.592406 4.106578 15 H 2.753138 4.800127 4.605018 3.038422 2.408732 16 H 3.484407 5.362072 4.366474 2.413052 3.674181 11 12 13 14 15 11 H 0.000000 12 H 2.871799 0.000000 13 H 5.344032 3.673101 0.000000 14 H 4.811531 2.406362 1.824781 0.000000 15 H 3.506691 4.051337 5.350291 4.779762 0.000000 16 H 4.087426 5.024847 5.275001 5.334787 1.824876 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784776 1.094576 -0.131219 2 6 0 1.427012 -0.150206 0.433781 3 6 0 2.189265 -0.970728 -0.257065 4 6 0 -2.185752 -0.972424 -0.264820 5 6 0 -1.423771 -0.160769 0.436678 6 6 0 -0.790964 1.097836 -0.108810 7 1 0 1.141038 1.952912 0.429585 8 1 0 1.251222 -0.343063 1.477236 9 1 0 -1.241690 -0.371464 1.475528 10 1 0 -1.150810 1.259652 -1.117576 11 1 0 -1.128320 1.940247 0.486686 12 1 0 1.117515 1.224528 -1.153803 13 1 0 2.641392 -1.835909 0.189030 14 1 0 2.389775 -0.812707 -1.300793 15 1 0 -2.389960 -0.797364 -1.305137 16 1 0 -2.633556 -1.846538 0.167979 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7008754 2.1994018 1.7820999 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.4533376351 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.683025651 A.U. after 10 cycles Convg = 0.2863D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040136 -0.000029091 -0.000031391 2 6 0.000148260 0.000127729 0.000055663 3 6 -0.000261077 -0.000005219 0.000020725 4 6 0.000285249 0.000068795 -0.000155842 5 6 -0.000120628 0.000039012 -0.000149175 6 6 0.000035548 0.000094607 0.000122522 7 1 0.000031018 0.000027749 -0.000067416 8 1 -0.000040522 0.000004714 0.000019634 9 1 0.000050920 0.000002613 0.000002341 10 1 -0.000049052 0.000056292 0.000023246 11 1 -0.000020224 -0.000052155 0.000064602 12 1 0.000031312 -0.000106696 0.000012466 13 1 -0.000086182 -0.000041763 0.000038259 14 1 0.000144760 -0.000056175 -0.000011645 15 1 -0.000348463 -0.000006190 0.000022194 16 1 0.000239216 -0.000124221 0.000033817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348463 RMS 0.000107519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000332025 RMS 0.000082273 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.25D-06 DEPred=-3.05D-07 R= 4.09D+00 SS= 1.41D+00 RLast= 8.24D-02 DXNew= 5.0454D-01 2.4721D-01 Trust test= 4.09D+00 RLast= 8.24D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00076 0.00415 0.01221 0.01827 0.02003 Eigenvalues --- 0.02928 0.03015 0.03626 0.03743 0.03901 Eigenvalues --- 0.04353 0.04926 0.05332 0.06282 0.07335 Eigenvalues --- 0.09685 0.10013 0.10149 0.10911 0.11047 Eigenvalues --- 0.11622 0.12678 0.13324 0.15930 0.15995 Eigenvalues --- 0.16146 0.19432 0.25449 0.29464 0.31034 Eigenvalues --- 0.35378 0.35391 0.35617 0.35621 0.36508 Eigenvalues --- 0.36570 0.36645 0.36809 0.36811 0.37020 Eigenvalues --- 0.60874 0.66991 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.60553590D-06. DidBck=F Rises=F RFO-DIIS coefs: 6.82341 -12.44591 5.57162 1.61899 -0.56812 Iteration 1 RMS(Cart)= 0.01661629 RMS(Int)= 0.00024197 Iteration 2 RMS(Cart)= 0.00012058 RMS(Int)= 0.00022527 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022527 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85416 0.00001 0.00026 -0.00022 -0.00013 2.85403 R2 2.97803 0.00009 0.00113 -0.00074 0.00009 2.97812 R3 2.05117 0.00000 -0.00020 0.00003 -0.00018 2.05099 R4 2.04691 0.00000 -0.00002 0.00001 -0.00001 2.04690 R5 2.48666 0.00003 0.00034 -0.00045 -0.00027 2.48639 R6 2.03257 0.00003 0.00011 -0.00003 0.00008 2.03265 R7 8.26760 -0.00016 -0.06942 0.00969 -0.05944 8.20816 R8 2.02823 0.00001 0.00000 0.00000 0.00000 2.02823 R9 2.03050 0.00004 0.00011 0.00012 0.00023 2.03073 R10 2.48662 0.00007 0.00042 -0.00049 -0.00025 2.48637 R11 2.03056 0.00004 0.00007 0.00009 0.00016 2.03072 R12 2.02820 0.00001 0.00002 0.00002 0.00004 2.02824 R13 2.85473 -0.00002 -0.00034 -0.00016 -0.00058 2.85415 R14 2.03245 0.00001 0.00022 -0.00004 0.00018 2.03263 R15 2.04692 0.00000 -0.00003 0.00000 -0.00003 2.04689 R16 2.05110 -0.00001 -0.00012 0.00004 -0.00008 2.05102 A1 2.00596 -0.00002 -0.00160 -0.00005 -0.00181 2.00416 A2 1.89535 -0.00003 0.00055 -0.00016 0.00051 1.89587 A3 1.89802 0.00000 0.00057 -0.00039 0.00017 1.89819 A4 1.89569 0.00003 0.00120 0.00002 0.00124 1.89692 A5 1.89688 0.00003 -0.00079 0.00053 -0.00020 1.89668 A6 1.86718 -0.00001 0.00017 0.00006 0.00021 1.86739 A7 2.16981 0.00009 0.00048 -0.00006 0.00010 2.16991 A8 2.02772 -0.00007 -0.00041 -0.00008 -0.00028 2.02744 A9 2.08540 -0.00002 -0.00015 0.00017 0.00024 2.08564 A10 0.95440 0.00004 0.01278 -0.00253 0.01057 0.96497 A11 2.12758 -0.00007 0.00076 -0.00068 -0.00033 2.12724 A12 2.12512 0.00009 -0.00050 0.00068 -0.00007 2.12505 A13 2.00609 -0.00012 -0.00635 -0.00039 -0.00658 1.99950 A14 1.75681 0.00011 -0.00688 0.00392 -0.00285 1.75396 A15 2.03049 -0.00003 -0.00028 0.00001 0.00041 2.03089 A16 0.95175 -0.00001 0.01544 -0.00291 0.01281 0.96456 A17 1.76369 0.00033 -0.01430 0.00474 -0.00916 1.75452 A18 2.00075 -0.00029 -0.00043 -0.00107 -0.00157 1.99918 A19 2.12433 0.00019 0.00037 0.00042 0.00036 2.12469 A20 2.12821 -0.00014 0.00009 -0.00045 -0.00062 2.12759 A21 2.03064 -0.00006 -0.00047 0.00004 0.00026 2.03090 A22 2.16999 0.00012 -0.00009 0.00025 0.00014 2.17013 A23 2.08533 -0.00003 0.00009 0.00006 0.00023 2.08555 A24 2.02760 -0.00009 -0.00008 -0.00028 -0.00029 2.02730 A25 2.00674 -0.00007 -0.00238 0.00005 -0.00239 2.00435 A26 1.89573 0.00006 0.00048 0.00030 0.00074 1.89647 A27 1.89673 0.00004 0.00010 0.00016 0.00032 1.89705 A28 1.89820 -0.00004 0.00024 -0.00031 0.00003 1.89823 A29 1.89476 0.00004 0.00127 -0.00029 0.00093 1.89569 A30 1.86685 -0.00002 0.00047 0.00010 0.00056 1.86741 D1 2.05749 -0.00001 -0.03039 0.00494 -0.02542 2.03208 D2 -1.10866 0.00002 -0.02827 0.00595 -0.02233 -1.13099 D3 -2.09887 -0.00001 -0.02952 0.00481 -0.02466 -2.12353 D4 1.01816 0.00002 -0.02740 0.00582 -0.02158 0.99659 D5 -0.07290 -0.00003 -0.02870 0.00459 -0.02404 -0.09694 D6 3.04413 -0.00001 -0.02657 0.00560 -0.02095 3.02318 D7 -0.03000 -0.00011 0.03062 -0.00372 0.02704 -0.00296 D8 -2.16091 -0.00005 0.03157 -0.00358 0.02808 -2.13283 D9 2.09719 -0.00009 0.03071 -0.00395 0.02685 2.12404 D10 -2.15664 -0.00008 0.03009 -0.00349 0.02668 -2.12997 D11 1.99563 -0.00002 0.03104 -0.00335 0.02772 2.02336 D12 -0.02945 -0.00005 0.03018 -0.00372 0.02649 -0.00297 D13 2.10101 -0.00011 0.02967 -0.00386 0.02586 2.12687 D14 -0.02990 -0.00005 0.03062 -0.00372 0.02691 -0.00299 D15 -2.05499 -0.00008 0.02976 -0.00408 0.02567 -2.02932 D16 -1.42243 -0.00005 -0.00073 -0.00085 -0.00172 -1.42415 D17 3.12145 0.00005 0.00103 0.00054 0.00138 3.12282 D18 -0.02452 0.00007 -0.00032 0.00231 0.00218 -0.02234 D19 1.74448 -0.00008 -0.00292 -0.00189 -0.00490 1.73958 D20 0.00518 0.00002 -0.00116 -0.00050 -0.00180 0.00338 D21 -3.14079 0.00004 -0.00252 0.00128 -0.00100 3.14139 D22 -0.01136 -0.00001 0.01168 -0.00116 0.01034 -0.00102 D23 2.10454 0.00000 0.01779 -0.00344 0.01464 2.11918 D24 -1.98045 0.00000 0.00870 -0.00065 0.00765 -1.97280 D25 1.95440 -0.00001 0.01787 -0.00232 0.01583 1.97022 D26 -2.21288 0.00000 0.02398 -0.00460 0.02013 -2.19276 D27 -0.01469 0.00000 0.01489 -0.00180 0.01314 -0.00155 D28 -2.13261 -0.00003 0.01081 0.00025 0.01064 -2.12198 D29 -0.01671 -0.00003 0.01693 -0.00203 0.01494 -0.00177 D30 2.18148 -0.00003 0.00784 0.00077 0.00795 2.18943 D31 1.43458 0.00017 -0.01189 0.00236 -0.00918 1.42541 D32 -1.73319 0.00021 -0.00900 0.00351 -0.00522 -1.73841 D33 0.02812 -0.00014 -0.00328 -0.00195 -0.00530 0.02282 D34 -3.13966 -0.00010 -0.00039 -0.00080 -0.00135 -3.14100 D35 -3.11815 -0.00012 -0.00427 -0.00029 -0.00427 -3.12242 D36 -0.00274 -0.00009 -0.00138 0.00086 -0.00032 -0.00306 D37 -2.03033 0.00003 0.00232 -0.00162 0.00074 -2.02959 D38 0.09924 0.00003 0.00149 -0.00143 0.00008 0.09932 D39 2.12460 0.00000 0.00288 -0.00164 0.00126 2.12586 D40 1.13665 -0.00001 -0.00047 -0.00274 -0.00310 1.13356 D41 -3.01696 -0.00001 -0.00131 -0.00255 -0.00376 -3.02072 D42 -0.99160 -0.00003 0.00008 -0.00276 -0.00258 -0.99418 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.050230 0.001800 NO RMS Displacement 0.016618 0.001200 NO Predicted change in Energy=-2.045977D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787875 1.083367 -0.241445 2 6 0 1.422415 -0.104829 0.441580 3 6 0 2.171821 -0.998124 -0.168005 4 6 0 -2.171751 -0.998012 -0.169379 5 6 0 -1.422245 -0.105642 0.441415 6 6 0 -0.788077 1.084005 -0.239567 7 1 0 1.136536 1.989265 0.244092 8 1 0 1.249762 -0.191632 1.499711 9 1 0 -1.249214 -0.194281 1.499319 10 1 0 -1.135837 1.124919 -1.264574 11 1 0 -1.134978 1.988709 0.249469 12 1 0 1.133437 1.120929 -1.267331 13 1 0 2.617796 -1.819261 0.360003 14 1 0 2.367893 -0.946532 -1.223324 15 1 0 -2.367742 -0.944546 -1.224611 16 1 0 -2.617786 -1.820071 0.357154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510289 0.000000 3 C 2.500662 1.315743 0.000000 4 C 3.618938 3.753541 4.343572 0.000000 5 C 2.600898 2.844659 3.753029 1.315732 0.000000 6 C 1.575952 2.600684 3.619582 2.500854 1.510353 7 H 1.085340 2.122724 3.188437 4.476555 3.312844 8 H 2.206940 1.075633 2.069275 3.891382 2.875239 9 H 2.968564 2.874789 3.889681 2.069205 1.075620 10 H 2.179262 3.311781 4.080488 2.603729 2.122901 11 H 2.181284 3.310598 4.475531 3.189174 2.122657 12 H 1.083174 2.122820 2.603295 4.076723 3.309954 13 H 3.483620 2.091619 1.073291 4.888196 4.389197 14 H 2.753368 2.091483 1.074618 4.660667 4.224168 15 H 3.877753 4.224524 4.661215 1.074609 2.091259 16 H 4.515174 4.390035 4.887917 1.073297 2.091814 6 7 8 9 10 6 C 0.000000 7 H 2.181183 0.000000 8 H 2.967342 2.519069 0.000000 9 H 2.206895 3.469189 2.498977 0.000000 10 H 1.083167 2.861266 3.881450 3.064677 0.000000 11 H 1.085351 2.271520 3.464674 2.518059 1.743118 12 H 2.179421 1.743106 3.064778 3.880870 2.269279 13 H 4.515352 4.088085 2.412391 4.346535 5.039565 14 H 3.879562 3.505490 3.038916 4.589350 4.070472 15 H 2.753302 4.800448 4.590767 3.038716 2.408708 16 H 3.483901 5.349650 4.349158 2.412617 3.674118 11 12 13 14 15 11 H 0.000000 12 H 2.863464 0.000000 13 H 5.347538 3.673726 0.000000 14 H 4.801548 2.408364 1.825112 0.000000 15 H 3.506652 4.065251 5.303935 4.735636 0.000000 16 H 4.088658 5.035882 5.235583 5.302639 1.825115 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787794 1.099666 -0.124493 2 6 0 1.422488 -0.150541 0.436861 3 6 0 2.171832 -0.978734 -0.258669 4 6 0 -2.171741 -0.978718 -0.259353 5 6 0 -1.422171 -0.151487 0.437056 6 6 0 -0.788157 1.100029 -0.122318 7 1 0 1.136499 1.952796 0.448688 8 1 0 1.250007 -0.342171 1.481138 9 1 0 -1.248969 -0.344902 1.480871 10 1 0 -1.136082 1.242675 -1.138118 11 1 0 -1.135014 1.951586 0.454334 12 1 0 1.133192 1.239100 -1.141609 13 1 0 2.617922 -1.848294 0.184977 14 1 0 2.367734 -0.822419 -1.303653 15 1 0 -2.367902 -0.820569 -1.304004 16 1 0 -2.617661 -1.849096 0.182872 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6569073 2.2204594 1.7924000 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6228737432 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.683020135 A.U. after 10 cycles Convg = 0.4387D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020330 0.000063693 0.000042513 2 6 0.000066243 0.000075907 -0.000016178 3 6 -0.000022837 0.000011655 -0.000032497 4 6 0.000034062 0.000045666 -0.000110583 5 6 -0.000033087 0.000057892 0.000021796 6 6 -0.000045973 0.000073270 0.000038145 7 1 0.000010162 0.000022790 -0.000016424 8 1 -0.000014137 -0.000010997 -0.000029958 9 1 0.000013105 -0.000007827 -0.000019832 10 1 -0.000023932 0.000008353 0.000006900 11 1 -0.000003284 0.000010225 -0.000014664 12 1 0.000007309 -0.000011289 0.000008957 13 1 -0.000111515 -0.000101148 -0.000024321 14 1 0.000172778 -0.000068029 0.000084429 15 1 -0.000212282 -0.000078824 0.000072669 16 1 0.000143059 -0.000091337 -0.000010953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212282 RMS 0.000064889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000209588 RMS 0.000066607 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 5.52D-06 DEPred=-2.05D-05 R=-2.70D-01 Trust test=-2.70D-01 RLast= 1.25D-01 DXMaxT set to 1.50D-01 ITU= -1 1 1 1 1 1 0 Eigenvalues --- -0.00183 0.00150 0.01216 0.01343 0.01971 Eigenvalues --- 0.02088 0.02927 0.03214 0.03760 0.03941 Eigenvalues --- 0.03951 0.04825 0.05334 0.05987 0.06850 Eigenvalues --- 0.09666 0.09876 0.10157 0.10672 0.10847 Eigenvalues --- 0.11670 0.12706 0.12845 0.15996 0.16038 Eigenvalues --- 0.16114 0.19366 0.24871 0.29453 0.31036 Eigenvalues --- 0.35377 0.35390 0.35617 0.35621 0.36071 Eigenvalues --- 0.36505 0.36575 0.36645 0.36809 0.36812 Eigenvalues --- 0.60810 0.63125 Use linear search instead of GDIIS. RFO step: Lambda=-1.83324934D-03 EMin=-1.83313907D-03 Mixed 1 eigenvectors in step. Raw Step.Grad= 5.26D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.75D-01 in eigenvector direction(s). Step.Grad= 1.83D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.04730949 RMS(Int)= 0.00110255 Iteration 2 RMS(Cart)= 0.00137996 RMS(Int)= 0.00029622 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00029622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85403 0.00009 0.00000 -0.00142 -0.00149 2.85254 R2 2.97812 0.00012 0.00000 0.00014 -0.00008 2.97804 R3 2.05099 0.00001 0.00000 0.00006 0.00006 2.05105 R4 2.04690 -0.00001 0.00000 0.00005 0.00005 2.04695 R5 2.48639 0.00011 0.00000 -0.00057 -0.00070 2.48570 R6 2.03265 -0.00003 0.00000 0.00037 0.00037 2.03302 R7 8.20816 0.00001 0.00000 0.01542 0.01564 8.22381 R8 2.02823 0.00002 0.00000 -0.00002 -0.00002 2.02821 R9 2.03073 -0.00005 0.00000 0.00000 0.00000 2.03074 R10 2.48637 0.00012 0.00000 -0.00065 -0.00076 2.48561 R11 2.03072 -0.00004 0.00000 0.00008 0.00008 2.03080 R12 2.02824 0.00001 0.00000 -0.00002 -0.00002 2.02822 R13 2.85415 0.00006 0.00000 0.00021 0.00010 2.85425 R14 2.03263 -0.00002 0.00000 -0.00033 -0.00033 2.03230 R15 2.04689 0.00000 0.00000 0.00001 0.00001 2.04690 R16 2.05102 0.00000 0.00000 -0.00027 -0.00027 2.05075 A1 2.00416 -0.00003 0.00000 0.00030 -0.00107 2.00308 A2 1.89587 0.00002 0.00000 -0.00009 0.00031 1.89618 A3 1.89819 0.00000 0.00000 0.00071 0.00114 1.89933 A4 1.89692 0.00002 0.00000 -0.00376 -0.00327 1.89365 A5 1.89668 0.00001 0.00000 0.00177 0.00205 1.89872 A6 1.86739 -0.00001 0.00000 0.00114 0.00097 1.86837 A7 2.16991 0.00013 0.00000 -0.00251 -0.00220 2.16771 A8 2.02744 -0.00007 0.00000 0.00142 0.00127 2.02871 A9 2.08564 -0.00007 0.00000 0.00106 0.00091 2.08655 A10 0.96497 0.00002 0.00000 0.00334 0.00285 0.96782 A11 2.12724 -0.00005 0.00000 -0.00031 -0.00028 2.12696 A12 2.12505 0.00011 0.00000 0.00002 0.00000 2.12505 A13 1.99950 -0.00016 0.00000 0.01366 0.01398 2.01348 A14 1.75396 0.00017 0.00000 -0.01636 -0.01629 1.73768 A15 2.03089 -0.00006 0.00000 0.00029 0.00027 2.03117 A16 0.96456 0.00002 0.00000 -0.00858 -0.00900 0.95556 A17 1.75452 0.00021 0.00000 0.01543 0.01539 1.76991 A18 1.99918 -0.00019 0.00000 -0.01121 -0.01085 1.98833 A19 2.12469 0.00015 0.00000 -0.00063 -0.00061 2.12408 A20 2.12759 -0.00008 0.00000 -0.00020 -0.00020 2.12738 A21 2.03090 -0.00007 0.00000 0.00082 0.00080 2.03170 A22 2.17013 0.00010 0.00000 0.00046 0.00074 2.17087 A23 2.08555 -0.00005 0.00000 -0.00042 -0.00056 2.08500 A24 2.02730 -0.00005 0.00000 -0.00005 -0.00019 2.02711 A25 2.00435 -0.00006 0.00000 0.00179 0.00033 2.00468 A26 1.89647 0.00003 0.00000 -0.00305 -0.00270 1.89377 A27 1.89705 0.00002 0.00000 0.00115 0.00161 1.89866 A28 1.89823 0.00000 0.00000 0.00040 0.00083 1.89906 A29 1.89569 0.00003 0.00000 -0.00047 -0.00001 1.89567 A30 1.86741 -0.00002 0.00000 0.00009 -0.00009 1.86732 D1 2.03208 -0.00002 0.00000 0.04764 0.04733 2.07941 D2 -1.13099 0.00000 0.00000 0.04626 0.04618 -1.08481 D3 -2.12353 -0.00001 0.00000 0.04290 0.04259 -2.08094 D4 0.99659 0.00001 0.00000 0.04153 0.04145 1.03804 D5 -0.09694 -0.00001 0.00000 0.04459 0.04454 -0.05240 D6 3.02318 0.00001 0.00000 0.04322 0.04340 3.06658 D7 -0.00296 -0.00001 0.00000 -0.10436 -0.10437 -0.10733 D8 -2.13283 0.00001 0.00000 -0.10380 -0.10364 -2.23646 D9 2.12404 0.00001 0.00000 -0.10287 -0.10294 2.02110 D10 -2.12997 -0.00002 0.00000 -0.10162 -0.10158 -2.23155 D11 2.02336 0.00000 0.00000 -0.10106 -0.10085 1.92250 D12 -0.00297 0.00000 0.00000 -0.10013 -0.10015 -0.10312 D13 2.12687 -0.00002 0.00000 -0.10190 -0.10207 2.02480 D14 -0.00299 0.00000 0.00000 -0.10134 -0.10134 -0.10433 D15 -2.02932 -0.00001 0.00000 -0.10041 -0.10064 -2.12995 D16 -1.42415 -0.00010 0.00000 0.02358 0.02393 -1.40022 D17 3.12282 0.00007 0.00000 0.00362 0.00390 3.12672 D18 -0.02234 0.00007 0.00000 0.00270 0.00278 -0.01957 D19 1.73958 -0.00012 0.00000 0.02499 0.02511 1.76469 D20 0.00338 0.00005 0.00000 0.00504 0.00508 0.00845 D21 3.14139 0.00005 0.00000 0.00411 0.00396 -3.13784 D22 -0.00102 -0.00002 0.00000 -0.03810 -0.03807 -0.03909 D23 2.11918 0.00001 0.00000 -0.04789 -0.04783 2.07135 D24 -1.97280 -0.00003 0.00000 -0.04239 -0.04227 -2.01507 D25 1.97022 0.00002 0.00000 -0.04544 -0.04554 1.92469 D26 -2.19276 0.00005 0.00000 -0.05523 -0.05530 -2.24806 D27 -0.00155 0.00001 0.00000 -0.04973 -0.04974 -0.05129 D28 -2.12198 -0.00003 0.00000 -0.04887 -0.04889 -2.17087 D29 -0.00177 0.00000 0.00000 -0.05866 -0.05866 -0.06043 D30 2.18943 -0.00004 0.00000 -0.05317 -0.05310 2.13633 D31 1.42541 0.00013 0.00000 0.02231 0.02186 1.44726 D32 -1.73841 0.00014 0.00000 0.02193 0.02171 -1.71670 D33 0.02282 -0.00007 0.00000 0.00619 0.00606 0.02887 D34 -3.14100 -0.00005 0.00000 0.00581 0.00592 -3.13509 D35 -3.12242 -0.00007 0.00000 0.00318 0.00289 -3.11953 D36 -0.00306 -0.00005 0.00000 0.00281 0.00275 -0.00030 D37 -2.02959 0.00002 0.00000 0.04213 0.04236 -1.98723 D38 0.09932 0.00002 0.00000 0.03971 0.03972 0.13904 D39 2.12586 0.00001 0.00000 0.03977 0.04005 2.16591 D40 1.13356 0.00001 0.00000 0.04251 0.04251 1.17606 D41 -3.02072 0.00000 0.00000 0.04008 0.03986 -2.98086 D42 -0.99418 0.00000 0.00000 0.04014 0.04019 -0.95399 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.175870 0.001800 NO RMS Displacement 0.047287 0.001200 NO Predicted change in Energy=-1.328547D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780857 1.069034 -0.273932 2 6 0 1.426672 -0.090551 0.445009 3 6 0 2.179762 -0.996419 -0.140197 4 6 0 -2.171723 -0.994023 -0.196597 5 6 0 -1.420252 -0.120466 0.437655 6 6 0 -0.793465 1.092954 -0.207381 7 1 0 1.157584 1.993977 0.151025 8 1 0 1.260507 -0.144043 1.506581 9 1 0 -1.239841 -0.243766 1.490666 10 1 0 -1.178701 1.191012 -1.214974 11 1 0 -1.106745 1.976535 0.339263 12 1 0 1.085864 1.049573 -1.313122 13 1 0 2.631979 -1.799007 0.410519 14 1 0 2.371990 -0.974986 -1.197266 15 1 0 -2.370618 -0.908936 -1.249249 16 1 0 -2.613964 -1.832625 0.306508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509500 0.000000 3 C 2.498183 1.315374 0.000000 4 C 3.602765 3.765151 4.351851 0.000000 5 C 2.601182 2.847090 3.749842 1.315328 0.000000 6 C 1.575910 2.599097 3.634567 2.501037 1.510405 7 H 1.085371 2.122285 3.173662 4.487011 3.346380 8 H 2.207225 1.075829 2.069650 3.924727 2.886109 9 H 2.986716 2.868304 3.862627 2.068368 1.075445 10 H 2.177225 3.344535 4.149612 2.607213 2.123560 11 H 2.182340 3.271426 4.457519 3.200865 2.122588 12 H 1.083201 2.122983 2.599703 4.004346 3.273352 13 H 3.481491 2.091118 1.073281 4.908374 4.386207 14 H 2.749958 2.091153 1.074620 4.652637 4.217141 15 H 3.846480 4.237885 4.684401 1.074651 2.090581 16 H 4.503481 4.402356 4.886573 1.073287 2.091324 6 7 8 9 10 6 C 0.000000 7 H 2.178735 0.000000 8 H 2.947308 2.533624 0.000000 9 H 2.206681 3.542567 2.502387 0.000000 10 H 1.083174 2.822930 3.890883 3.063138 0.000000 11 H 1.085209 2.272207 3.385759 2.504632 1.742951 12 H 2.180922 1.743781 3.066911 3.865600 2.271100 13 H 4.525362 4.077732 2.412715 4.310044 5.109180 14 H 3.908498 3.479571 3.039186 4.561249 4.159239 15 H 2.753264 4.778690 4.622199 3.037802 2.414875 16 H 3.483864 5.375093 4.393518 2.411413 3.676583 11 12 13 14 15 11 H 0.000000 12 H 2.897787 0.000000 13 H 5.313930 3.670942 0.000000 14 H 4.813938 2.401329 1.825261 0.000000 15 H 3.527986 3.973299 5.345375 4.743353 0.000000 16 H 4.096642 4.961753 5.247081 5.277937 1.825595 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776353 1.091004 -0.162800 2 6 0 1.429913 -0.132849 0.431871 3 6 0 2.180756 -0.973358 -0.246353 4 6 0 -2.171018 -0.978059 -0.271894 5 6 0 -1.416917 -0.170207 0.441405 6 6 0 -0.797496 1.103533 -0.083215 7 1 0 1.154094 1.969843 0.350019 8 1 0 1.271545 -0.292858 1.483880 9 1 0 -1.228626 -0.397802 1.475489 10 1 0 -1.190222 1.300865 -1.073211 11 1 0 -1.108771 1.927015 0.551344 12 1 0 1.073882 1.176592 -1.200816 13 1 0 2.638717 -1.825730 0.218046 14 1 0 2.365289 -0.845621 -1.297275 15 1 0 -2.377706 -0.788575 -1.309319 16 1 0 -2.607753 -1.864114 0.147765 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6752289 2.2148161 1.7910543 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6283909375 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.683164471 A.U. after 11 cycles Convg = 0.3539D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000499157 0.000231611 0.000116149 2 6 0.000109712 0.000556812 0.000378610 3 6 0.000169618 -0.000610974 0.000013880 4 6 -0.000022237 -0.000321891 -0.000535964 5 6 0.000217441 0.000136354 -0.000082519 6 6 0.000291913 0.000271555 0.000036816 7 1 0.000112763 0.000240239 -0.000326389 8 1 -0.000058393 0.000015017 -0.000084975 9 1 0.000027491 0.000028765 0.000014881 10 1 -0.000132921 0.000314276 0.000049155 11 1 0.000011707 -0.000098460 0.000252174 12 1 -0.000014993 -0.000386304 0.000071394 13 1 0.000154497 0.000012276 -0.000020981 14 1 -0.000022758 -0.000214847 0.000090101 15 1 -0.000598819 0.000034494 0.000149070 16 1 0.000254139 -0.000208922 -0.000121402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610974 RMS 0.000247024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000705923 RMS 0.000190777 Search for a local minimum. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 6 8 ITU= 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00211 0.00126 0.01208 0.01483 0.01965 Eigenvalues --- 0.02089 0.02913 0.03214 0.03756 0.03917 Eigenvalues --- 0.03942 0.04866 0.05338 0.05994 0.06783 Eigenvalues --- 0.09659 0.09819 0.10207 0.10728 0.10862 Eigenvalues --- 0.11661 0.12576 0.12961 0.15973 0.15999 Eigenvalues --- 0.16067 0.19338 0.24856 0.29448 0.30952 Eigenvalues --- 0.35376 0.35385 0.35615 0.35621 0.36117 Eigenvalues --- 0.36503 0.36575 0.36644 0.36809 0.36812 Eigenvalues --- 0.60824 0.62379 RFO step: Lambda=-2.38067681D-03 EMin=-2.10802431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.04886348 RMS(Int)= 0.00115788 Iteration 2 RMS(Cart)= 0.00143189 RMS(Int)= 0.00029554 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00029554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85254 0.00033 0.00000 0.00098 0.00083 2.85337 R2 2.97804 -0.00014 0.00000 -0.00250 -0.00276 2.97528 R3 2.05105 0.00012 0.00000 0.00079 0.00079 2.05184 R4 2.04695 -0.00007 0.00000 -0.00038 -0.00038 2.04658 R5 2.48570 0.00066 0.00000 0.00228 0.00212 2.48782 R6 2.03302 -0.00008 0.00000 0.00023 0.00023 2.03325 R7 8.22381 0.00009 0.00000 -0.00299 -0.00273 8.22108 R8 2.02821 0.00005 0.00000 0.00019 0.00019 2.02840 R9 2.03074 -0.00010 0.00000 -0.00003 -0.00003 2.03071 R10 2.48561 0.00071 0.00000 0.00181 0.00165 2.48726 R11 2.03080 -0.00003 0.00000 0.00041 0.00041 2.03121 R12 2.02822 0.00000 0.00000 -0.00003 -0.00003 2.02819 R13 2.85425 0.00018 0.00000 0.00101 0.00094 2.85519 R14 2.03230 0.00002 0.00000 0.00006 0.00006 2.03236 R15 2.04690 0.00003 0.00000 0.00020 0.00020 2.04710 R16 2.05075 0.00004 0.00000 0.00000 0.00000 2.05075 A1 2.00308 0.00002 0.00000 -0.00267 -0.00408 1.99900 A2 1.89618 -0.00004 0.00000 0.00167 0.00214 1.89832 A3 1.89933 -0.00003 0.00000 -0.00100 -0.00060 1.89873 A4 1.89365 0.00011 0.00000 -0.00053 -0.00005 1.89360 A5 1.89872 -0.00005 0.00000 0.00222 0.00252 1.90125 A6 1.86837 -0.00002 0.00000 0.00050 0.00033 1.86869 A7 2.16771 0.00022 0.00000 0.00019 0.00039 2.16810 A8 2.02871 -0.00016 0.00000 -0.00077 -0.00086 2.02785 A9 2.08655 -0.00006 0.00000 0.00057 0.00048 2.08702 A10 0.96782 0.00016 0.00000 0.00972 0.00924 0.97707 A11 2.12696 0.00008 0.00000 0.00261 0.00253 2.12949 A12 2.12505 0.00000 0.00000 -0.00048 -0.00045 2.12460 A13 2.01348 0.00005 0.00000 0.01809 0.01845 2.03193 A14 1.73768 -0.00008 0.00000 -0.02133 -0.02131 1.71636 A15 2.03117 -0.00008 0.00000 -0.00211 -0.00207 2.02909 A16 0.95556 0.00001 0.00000 -0.01051 -0.01092 0.94463 A17 1.76991 0.00059 0.00000 0.02750 0.02752 1.79743 A18 1.98833 -0.00043 0.00000 -0.01737 -0.01704 1.97129 A19 2.12408 0.00032 0.00000 0.00221 0.00227 2.12635 A20 2.12738 -0.00016 0.00000 -0.00092 -0.00103 2.12636 A21 2.03170 -0.00016 0.00000 -0.00128 -0.00124 2.03046 A22 2.17087 0.00019 0.00000 0.00458 0.00488 2.17575 A23 2.08500 -0.00005 0.00000 -0.00169 -0.00184 2.08316 A24 2.02711 -0.00014 0.00000 -0.00284 -0.00299 2.02412 A25 2.00468 -0.00020 0.00000 -0.00434 -0.00576 1.99893 A26 1.89377 0.00013 0.00000 -0.00052 -0.00022 1.89355 A27 1.89866 0.00006 0.00000 0.00386 0.00434 1.90300 A28 1.89906 -0.00006 0.00000 0.00019 0.00066 1.89972 A29 1.89567 0.00014 0.00000 0.00146 0.00186 1.89753 A30 1.86732 -0.00006 0.00000 -0.00043 -0.00060 1.86671 D1 2.07941 -0.00013 0.00000 0.03646 0.03615 2.11556 D2 -1.08481 -0.00008 0.00000 0.03630 0.03623 -1.04858 D3 -2.08094 0.00001 0.00000 0.03521 0.03492 -2.04602 D4 1.03804 0.00005 0.00000 0.03505 0.03500 1.07303 D5 -0.05240 -0.00005 0.00000 0.03618 0.03615 -0.01625 D6 3.06658 -0.00001 0.00000 0.03602 0.03622 3.10280 D7 -0.10733 -0.00027 0.00000 -0.10658 -0.10646 -0.21379 D8 -2.23646 -0.00015 0.00000 -0.10347 -0.10323 -2.33970 D9 2.02110 -0.00018 0.00000 -0.10475 -0.10474 1.91636 D10 -2.23155 -0.00032 0.00000 -0.10654 -0.10643 -2.33798 D11 1.92250 -0.00020 0.00000 -0.10342 -0.10320 1.81930 D12 -0.10312 -0.00023 0.00000 -0.10471 -0.10471 -0.20783 D13 2.02480 -0.00033 0.00000 -0.10804 -0.10816 1.91664 D14 -0.10433 -0.00021 0.00000 -0.10492 -0.10493 -0.20926 D15 -2.12995 -0.00024 0.00000 -0.10621 -0.10644 -2.23639 D16 -1.40022 0.00004 0.00000 0.02806 0.02849 -1.37174 D17 3.12672 -0.00006 0.00000 0.00091 0.00118 3.12790 D18 -0.01957 0.00004 0.00000 0.00529 0.00540 -0.01416 D19 1.76469 -0.00001 0.00000 0.02824 0.02842 1.79312 D20 0.00845 -0.00011 0.00000 0.00109 0.00111 0.00956 D21 -3.13784 -0.00001 0.00000 0.00547 0.00534 -3.13250 D22 -0.03909 -0.00008 0.00000 -0.03847 -0.03843 -0.07752 D23 2.07135 -0.00010 0.00000 -0.05309 -0.05308 2.01827 D24 -2.01507 -0.00014 0.00000 -0.04549 -0.04546 -2.06053 D25 1.92469 0.00002 0.00000 -0.04296 -0.04296 1.88172 D26 -2.24806 0.00000 0.00000 -0.05758 -0.05761 -2.30567 D27 -0.05129 -0.00003 0.00000 -0.04999 -0.04999 -0.10129 D28 -2.17087 -0.00010 0.00000 -0.05069 -0.05068 -2.22155 D29 -0.06043 -0.00012 0.00000 -0.06531 -0.06533 -0.12576 D30 2.13633 -0.00016 0.00000 -0.05771 -0.05771 2.07863 D31 1.44726 0.00040 0.00000 0.02967 0.02934 1.47660 D32 -1.71670 0.00040 0.00000 0.03191 0.03179 -1.68491 D33 0.02887 -0.00020 0.00000 -0.00008 -0.00017 0.02870 D34 -3.13509 -0.00020 0.00000 0.00216 0.00228 -3.13281 D35 -3.11953 -0.00007 0.00000 0.00158 0.00135 -3.11818 D36 -0.00030 -0.00006 0.00000 0.00383 0.00380 0.00350 D37 -1.98723 0.00007 0.00000 0.03888 0.03912 -1.94810 D38 0.13904 0.00005 0.00000 0.03535 0.03539 0.17443 D39 2.16591 0.00003 0.00000 0.03574 0.03604 2.20195 D40 1.17606 0.00007 0.00000 0.03669 0.03674 1.21280 D41 -2.98086 0.00005 0.00000 0.03317 0.03300 -2.94786 D42 -0.95399 0.00002 0.00000 0.03356 0.03366 -0.92033 Item Value Threshold Converged? Maximum Force 0.000706 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.179238 0.001800 NO RMS Displacement 0.048925 0.001200 NO Predicted change in Energy=-4.683737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771832 1.058142 -0.304313 2 6 0 1.429968 -0.072486 0.449644 3 6 0 2.180414 -0.997902 -0.110359 4 6 0 -2.168430 -0.991581 -0.226857 5 6 0 -1.413124 -0.135886 0.428642 6 6 0 -0.796640 1.104297 -0.175272 7 1 0 1.174954 1.999671 0.056177 8 1 0 1.275272 -0.086677 1.514319 9 1 0 -1.218784 -0.297263 1.474034 10 1 0 -1.218052 1.260091 -1.160987 11 1 0 -1.077053 1.961742 0.427920 12 1 0 1.036092 0.979412 -1.351625 13 1 0 2.641723 -1.779803 0.462336 14 1 0 2.364683 -1.011881 -1.168955 15 1 0 -2.381822 -0.873313 -1.273671 16 1 0 -2.601129 -1.848300 0.253473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509939 0.000000 3 C 2.499808 1.316498 0.000000 4 C 3.585040 3.775032 4.350409 0.000000 5 C 2.595565 2.843876 3.734582 1.316199 0.000000 6 C 1.574448 2.594827 3.645039 2.505429 1.510900 7 H 1.085788 2.124543 3.166090 4.495099 3.376015 8 H 2.207143 1.075948 2.071036 3.963538 2.899757 9 H 2.993692 2.848822 3.815198 2.068075 1.075479 10 H 2.175848 3.373708 4.213303 2.616457 2.124553 11 H 2.184270 3.228578 4.433997 3.215891 2.124380 12 H 1.083003 2.122781 2.599996 3.926688 3.226747 13 H 3.483988 2.093667 1.073385 4.922789 4.375543 14 H 2.751323 2.091893 1.074605 4.630019 4.194223 15 H 3.823050 4.259212 4.709863 1.074869 2.092855 16 H 4.487248 4.409279 4.870185 1.073272 2.091507 6 7 8 9 10 6 C 0.000000 7 H 2.177716 0.000000 8 H 2.926766 2.547368 0.000000 9 H 2.205172 3.607797 2.503255 0.000000 10 H 1.083279 2.784770 3.897141 3.060831 0.000000 11 H 1.085212 2.282798 3.302986 2.493501 1.742648 12 H 2.181355 1.744166 3.067146 3.833890 2.279538 13 H 4.532871 4.074407 2.416719 4.257343 5.174359 14 H 3.931867 3.462058 3.040193 4.509690 4.242395 15 H 2.762285 4.761637 4.665407 3.038811 2.432791 16 H 3.486808 5.394868 4.440668 2.409640 3.684521 11 12 13 14 15 11 H 0.000000 12 H 2.932087 0.000000 13 H 5.275380 3.671753 0.000000 14 H 4.820580 2.400785 1.824161 0.000000 15 H 3.554627 3.888548 5.391794 4.749682 0.000000 16 H 4.107270 4.878696 5.247457 5.232799 1.825066 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762446 1.084159 -0.203021 2 6 0 1.437128 -0.111304 0.425938 3 6 0 2.181783 -0.973404 -0.233939 4 6 0 -2.168380 -0.979057 -0.279881 5 6 0 -1.405666 -0.187607 0.444173 6 6 0 -0.803863 1.109036 -0.045080 7 1 0 1.167863 1.988021 0.241507 8 1 0 1.299967 -0.230492 1.486430 9 1 0 -1.193600 -0.449510 1.465490 10 1 0 -1.241968 1.358323 -1.003940 11 1 0 -1.077586 1.901789 0.643617 12 1 0 1.009792 1.109762 -1.257089 13 1 0 2.655374 -1.805130 0.251960 14 1 0 2.348719 -0.882686 -1.291615 15 1 0 -2.399354 -0.760017 -1.306533 16 1 0 -2.589901 -1.880998 0.121038 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6707009 2.2178517 1.7935199 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6543465084 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.683628644 A.U. after 11 cycles Convg = 0.4315D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000363039 -0.000122616 -0.000074388 2 6 0.001215154 0.000088002 0.000315910 3 6 -0.000358499 0.000574401 0.000424516 4 6 0.000470150 0.000728042 -0.000346543 5 6 -0.000575400 -0.000637312 -0.000452218 6 6 0.000095256 -0.000195136 -0.000236786 7 1 -0.000068226 0.000116054 -0.000476376 8 1 -0.000010332 -0.000069805 -0.000016893 9 1 -0.000065488 -0.000057142 -0.000081544 10 1 0.000030881 0.000640030 0.000017500 11 1 0.000276322 -0.000368218 0.000636050 12 1 -0.000178097 -0.000641236 -0.000130978 13 1 -0.000000389 0.000254442 0.000233537 14 1 -0.000367591 -0.000295606 0.000003733 15 1 -0.000557865 0.000310910 0.000312085 16 1 0.000457163 -0.000324812 -0.000127603 ------------------------------------------------------------------- Cartesian Forces: Max 0.001215154 RMS 0.000387867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001042748 RMS 0.000263787 Search for a local minimum. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -4.64D-04 DEPred=-4.68D-04 R= 9.91D-01 SS= 1.41D+00 RLast= 3.81D-01 DXNew= 2.5227D-01 1.1434D+00 Trust test= 9.91D-01 RLast= 3.81D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 1 1 1 1 1 0 Eigenvalues --- -0.00212 0.00125 0.01201 0.01448 0.01970 Eigenvalues --- 0.02077 0.02910 0.03222 0.03780 0.03903 Eigenvalues --- 0.03955 0.04862 0.05341 0.05990 0.06833 Eigenvalues --- 0.09580 0.09643 0.10149 0.10706 0.10899 Eigenvalues --- 0.11656 0.12726 0.12899 0.15861 0.15996 Eigenvalues --- 0.16076 0.19325 0.24829 0.29434 0.30934 Eigenvalues --- 0.35369 0.35381 0.35604 0.35619 0.36126 Eigenvalues --- 0.36499 0.36574 0.36640 0.36806 0.36811 Eigenvalues --- 0.60605 0.60986 Use linear search instead of GDIIS. RFO step: Lambda=-3.02040704D-03 EMin=-2.12499626D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09669267 RMS(Int)= 0.00594492 Iteration 2 RMS(Cart)= 0.00712498 RMS(Int)= 0.00120174 Iteration 3 RMS(Cart)= 0.00003474 RMS(Int)= 0.00120136 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00120136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85337 0.00010 0.00000 -0.00062 -0.00079 2.85259 R2 2.97528 -0.00017 0.00000 -0.00441 -0.00559 2.96969 R3 2.05184 -0.00008 0.00000 0.00001 0.00001 2.05186 R4 2.04658 0.00013 0.00000 0.00098 0.00098 2.04755 R5 2.48782 -0.00104 0.00000 -0.00361 -0.00430 2.48352 R6 2.03325 -0.00001 0.00000 0.00058 0.00058 2.03383 R7 8.22108 0.00004 0.00000 0.02832 0.02942 8.25050 R8 2.02840 -0.00006 0.00000 -0.00034 -0.00034 2.02806 R9 2.03071 -0.00006 0.00000 -0.00103 -0.00103 2.02967 R10 2.48726 -0.00069 0.00000 -0.00345 -0.00396 2.48329 R11 2.03121 -0.00016 0.00000 -0.00138 -0.00138 2.02983 R12 2.02819 0.00002 0.00000 0.00014 0.00014 2.02833 R13 2.85519 -0.00006 0.00000 -0.00048 -0.00122 2.85397 R14 2.03236 -0.00008 0.00000 -0.00109 -0.00109 2.03127 R15 2.04710 0.00006 0.00000 0.00085 0.00085 2.04795 R16 2.05075 -0.00001 0.00000 -0.00045 -0.00045 2.05030 A1 1.99900 0.00019 0.00000 -0.00054 -0.00540 1.99360 A2 1.89832 -0.00021 0.00000 -0.00038 0.00103 1.89935 A3 1.89873 0.00015 0.00000 0.00502 0.00652 1.90524 A4 1.89360 -0.00003 0.00000 -0.00873 -0.00673 1.88688 A5 1.90125 -0.00020 0.00000 0.00078 0.00149 1.90274 A6 1.86869 0.00010 0.00000 0.00418 0.00357 1.87227 A7 2.16810 -0.00003 0.00000 -0.00522 -0.00510 2.16300 A8 2.02785 0.00007 0.00000 0.00320 0.00311 2.03096 A9 2.08702 -0.00004 0.00000 0.00225 0.00217 2.08920 A10 0.97707 0.00012 0.00000 0.02714 0.02478 1.00184 A11 2.12949 0.00002 0.00000 0.00033 -0.00004 2.12945 A12 2.12460 -0.00015 0.00000 -0.00130 -0.00116 2.12344 A13 2.03193 0.00023 0.00000 0.03814 0.03946 2.07139 A14 1.71636 -0.00047 0.00000 -0.06280 -0.06214 1.65423 A15 2.02909 0.00013 0.00000 0.00097 0.00118 2.03028 A16 0.94463 -0.00029 0.00000 -0.02553 -0.02667 0.91796 A17 1.79743 0.00059 0.00000 0.05396 0.05344 1.85087 A18 1.97129 -0.00034 0.00000 -0.04123 -0.03977 1.93151 A19 2.12635 0.00029 0.00000 0.00559 0.00607 2.13242 A20 2.12636 -0.00022 0.00000 -0.00734 -0.00817 2.11819 A21 2.03046 -0.00007 0.00000 0.00170 0.00201 2.03247 A22 2.17575 0.00007 0.00000 0.00493 0.00638 2.18213 A23 2.08316 -0.00012 0.00000 -0.00363 -0.00443 2.07873 A24 2.02412 0.00006 0.00000 -0.00100 -0.00179 2.02233 A25 1.99893 0.00009 0.00000 -0.00360 -0.00991 1.98902 A26 1.89355 0.00002 0.00000 -0.00558 -0.00391 1.88964 A27 1.90300 -0.00024 0.00000 -0.00104 0.00085 1.90386 A28 1.89972 -0.00006 0.00000 0.00497 0.00687 1.90659 A29 1.89753 0.00011 0.00000 0.00303 0.00494 1.90247 A30 1.86671 0.00009 0.00000 0.00263 0.00182 1.86854 D1 2.11556 -0.00005 0.00000 0.05272 0.05106 2.16662 D2 -1.04858 0.00010 0.00000 0.06502 0.06419 -0.98438 D3 -2.04602 -0.00011 0.00000 0.04079 0.03952 -2.00650 D4 1.07303 0.00004 0.00000 0.05309 0.05266 1.12569 D5 -0.01625 -0.00003 0.00000 0.04831 0.04796 0.03171 D6 3.10280 0.00012 0.00000 0.06060 0.06109 -3.11929 D7 -0.21379 -0.00058 0.00000 -0.21716 -0.21682 -0.43061 D8 -2.33970 -0.00058 0.00000 -0.21698 -0.21613 -2.55582 D9 1.91636 -0.00056 0.00000 -0.21649 -0.21661 1.69975 D10 -2.33798 -0.00042 0.00000 -0.20981 -0.20961 -2.54759 D11 1.81930 -0.00042 0.00000 -0.20964 -0.20892 1.61038 D12 -0.20783 -0.00040 0.00000 -0.20914 -0.20940 -0.41723 D13 1.91664 -0.00041 0.00000 -0.21043 -0.21098 1.70567 D14 -0.20926 -0.00041 0.00000 -0.21025 -0.21028 -0.41955 D15 -2.23639 -0.00039 0.00000 -0.20976 -0.21077 -2.44716 D16 -1.37174 0.00048 0.00000 0.08390 0.08471 -1.28702 D17 3.12790 0.00013 0.00000 0.02096 0.02189 -3.13339 D18 -0.01416 0.00002 0.00000 0.01592 0.01603 0.00186 D19 1.79312 0.00033 0.00000 0.07121 0.07116 1.86427 D20 0.00956 -0.00003 0.00000 0.00827 0.00834 0.01790 D21 -3.13250 -0.00013 0.00000 0.00323 0.00247 -3.13003 D22 -0.07752 -0.00016 0.00000 -0.08044 -0.08062 -0.15814 D23 2.01827 -0.00017 0.00000 -0.10748 -0.10763 1.91064 D24 -2.06053 -0.00005 0.00000 -0.09251 -0.09284 -2.15338 D25 1.88172 -0.00023 0.00000 -0.09302 -0.09295 1.78877 D26 -2.30567 -0.00023 0.00000 -0.12006 -0.11996 -2.42563 D27 -0.10129 -0.00012 0.00000 -0.10509 -0.10518 -0.20646 D28 -2.22155 -0.00028 0.00000 -0.11625 -0.11608 -2.33763 D29 -0.12576 -0.00029 0.00000 -0.14329 -0.14309 -0.26885 D30 2.07863 -0.00017 0.00000 -0.12832 -0.12831 1.95032 D31 1.47660 0.00013 0.00000 0.04457 0.04255 1.51915 D32 -1.68491 0.00023 0.00000 0.06312 0.06196 -1.62295 D33 0.02870 -0.00027 0.00000 -0.00963 -0.01027 0.01843 D34 -3.13281 -0.00017 0.00000 0.00892 0.00914 -3.12367 D35 -3.11818 -0.00034 0.00000 -0.01993 -0.02079 -3.13897 D36 0.00350 -0.00024 0.00000 -0.00138 -0.00139 0.00212 D37 -1.94810 -0.00004 0.00000 0.07777 0.07840 -1.86971 D38 0.17443 0.00000 0.00000 0.07181 0.07169 0.24611 D39 2.20195 0.00014 0.00000 0.07930 0.08040 2.28236 D40 1.21280 -0.00013 0.00000 0.05982 0.05958 1.27238 D41 -2.94786 -0.00009 0.00000 0.05385 0.05287 -2.89499 D42 -0.92033 0.00004 0.00000 0.06135 0.06159 -0.85874 Item Value Threshold Converged? Maximum Force 0.001043 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.360348 0.001800 NO RMS Displacement 0.100282 0.001200 NO Predicted change in Energy=-1.885299D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750703 1.025588 -0.361484 2 6 0 1.452247 -0.027410 0.461736 3 6 0 2.186424 -0.989896 -0.049909 4 6 0 -2.172882 -0.975381 -0.290701 5 6 0 -1.409339 -0.165964 0.408380 6 6 0 -0.798235 1.113653 -0.111234 7 1 0 1.184892 1.994564 -0.134511 8 1 0 1.333961 0.043096 1.529145 9 1 0 -1.187557 -0.410008 1.431448 10 1 0 -1.278154 1.385511 -1.044101 11 1 0 -0.998647 1.912938 0.594559 12 1 0 0.928090 0.831823 -1.412675 13 1 0 2.665890 -1.727588 0.564655 14 1 0 2.334287 -1.083647 -1.109601 15 1 0 -2.412729 -0.788137 -1.320839 16 1 0 -2.579045 -1.870877 0.139638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509523 0.000000 3 C 2.494103 1.314220 0.000000 4 C 3.543478 3.821828 4.365975 0.000000 5 C 2.584235 2.865436 3.717312 1.314103 0.000000 6 C 1.571493 2.587468 3.651968 2.507175 1.510254 7 H 1.085795 2.124940 3.149163 4.485490 3.419452 8 H 2.209062 1.076255 2.070551 4.080084 2.970777 9 H 3.005394 2.838184 3.730206 2.063083 1.074902 10 H 2.170661 3.423299 4.316743 2.634760 2.129315 11 H 2.182116 3.128814 4.357346 3.241126 2.127243 12 H 1.083519 2.127543 2.599846 3.760431 3.126563 13 H 3.479318 2.091441 1.073204 4.971032 4.366988 14 H 2.741585 2.088715 1.074057 4.582236 4.142601 15 H 3.770579 4.323693 4.775791 1.074137 2.093821 16 H 4.441605 4.444483 4.849923 1.073346 2.084984 6 7 8 9 10 6 C 0.000000 7 H 2.170101 0.000000 8 H 2.895375 2.568696 0.000000 9 H 2.202949 3.723266 2.563767 0.000000 10 H 1.083729 2.695347 3.904717 3.059483 0.000000 11 H 1.084972 2.303486 3.132222 2.476317 1.743993 12 H 2.180224 1.746888 3.072642 3.755948 2.304328 13 H 4.530965 4.066523 2.416527 4.163701 5.275885 14 H 3.954435 3.427432 3.038615 4.394782 4.376157 15 H 2.772462 4.700392 4.780277 3.036299 2.467507 16 H 3.484486 5.402223 4.572268 2.395652 3.701029 11 12 13 14 15 11 H 0.000000 12 H 2.984981 0.000000 13 H 5.165574 3.671562 0.000000 14 H 4.795011 2.395468 1.824213 0.000000 15 H 3.600581 3.713998 5.498184 4.760894 0.000000 16 H 4.125756 4.691935 5.264078 5.130415 1.825645 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731835 1.055157 -0.285487 2 6 0 1.467842 -0.062545 0.412867 3 6 0 2.186642 -0.969301 -0.210267 4 6 0 -2.178613 -0.966106 -0.289496 5 6 0 -1.393145 -0.217377 0.451659 6 6 0 -0.807132 1.108531 0.028071 7 1 0 1.170020 2.002934 0.012280 8 1 0 1.388866 -0.089627 1.485879 9 1 0 -1.132596 -0.551136 1.439653 10 1 0 -1.322415 1.459887 -0.858214 11 1 0 -0.984657 1.839264 0.810170 12 1 0 0.870994 0.958472 -1.355674 13 1 0 2.691660 -1.755832 0.317078 14 1 0 2.295557 -0.965840 -1.278782 15 1 0 -2.457236 -0.688412 -1.289009 16 1 0 -2.564762 -1.899858 0.072539 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7295274 2.2051813 1.7961084 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8138746685 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.685361950 A.U. after 11 cycles Convg = 0.8453D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001306904 0.000853104 0.000447954 2 6 -0.001020984 0.001861060 0.000655889 3 6 0.001070051 -0.001963177 0.000093928 4 6 -0.000509914 -0.001487649 -0.000995717 5 6 0.001546567 0.000430570 -0.000028817 6 6 0.000951593 0.000016222 -0.000455096 7 1 -0.000046111 0.000648933 -0.001082887 8 1 -0.000174328 0.000279496 0.000024904 9 1 0.000123363 0.000158869 0.000323223 10 1 -0.000023529 0.000832547 0.000296712 11 1 0.000368428 -0.000516758 0.001055805 12 1 -0.000181616 -0.001334474 0.000476148 13 1 0.000844932 0.000531627 0.000214451 14 1 -0.000523018 -0.000732875 -0.000296117 15 1 -0.000858790 0.000738742 -0.000041511 16 1 -0.000259743 -0.000316236 -0.000688870 ------------------------------------------------------------------- Cartesian Forces: Max 0.001963177 RMS 0.000787845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002284769 RMS 0.000535572 Search for a local minimum. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -1.73D-03 DEPred=-1.89D-03 R= 9.19D-01 SS= 1.41D+00 RLast= 7.70D-01 DXNew= 4.2426D-01 2.3110D+00 Trust test= 9.19D-01 RLast= 7.70D-01 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00170 0.00117 0.01173 0.01389 0.01980 Eigenvalues --- 0.02028 0.02900 0.03241 0.03819 0.03873 Eigenvalues --- 0.03991 0.04852 0.05370 0.06044 0.06879 Eigenvalues --- 0.09205 0.09551 0.10008 0.10666 0.11035 Eigenvalues --- 0.11714 0.12731 0.12917 0.15685 0.15998 Eigenvalues --- 0.16028 0.19263 0.24672 0.29393 0.30852 Eigenvalues --- 0.35332 0.35377 0.35585 0.35619 0.36091 Eigenvalues --- 0.36494 0.36574 0.36639 0.36802 0.36810 Eigenvalues --- 0.58489 0.60830 RFO step: Lambda=-3.88791624D-03 EMin=-1.69962708D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11477629 RMS(Int)= 0.02311615 Iteration 2 RMS(Cart)= 0.02551246 RMS(Int)= 0.00207817 Iteration 3 RMS(Cart)= 0.00046326 RMS(Int)= 0.00204310 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00204310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85259 0.00018 0.00000 0.00031 -0.00112 2.85146 R2 2.96969 -0.00162 0.00000 -0.03237 -0.03427 2.93542 R3 2.05186 0.00033 0.00000 0.00350 0.00350 2.05535 R4 2.04755 -0.00025 0.00000 -0.00166 -0.00166 2.04590 R5 2.48352 0.00227 0.00000 0.01048 0.00922 2.49274 R6 2.03383 0.00006 0.00000 0.00248 0.00248 2.03631 R7 8.25050 0.00026 0.00000 0.08170 0.08378 8.33428 R8 2.02806 0.00013 0.00000 0.00074 0.00074 2.02880 R9 2.02967 0.00028 0.00000 0.00439 0.00439 2.03406 R10 2.48329 0.00228 0.00000 0.00857 0.00725 2.49054 R11 2.02983 0.00036 0.00000 0.00509 0.00509 2.03492 R12 2.02833 0.00009 0.00000 0.00062 0.00062 2.02895 R13 2.85397 -0.00006 0.00000 -0.00198 -0.00241 2.85155 R14 2.03127 0.00030 0.00000 0.00277 0.00277 2.03403 R15 2.04795 -0.00004 0.00000 0.00031 0.00031 2.04826 R16 2.05030 0.00024 0.00000 0.00181 0.00181 2.05211 A1 1.99360 -0.00029 0.00000 -0.03018 -0.03826 1.95535 A2 1.89935 0.00020 0.00000 0.00969 0.01263 1.91198 A3 1.90524 -0.00003 0.00000 -0.00006 0.00188 1.90712 A4 1.88688 0.00012 0.00000 0.00624 0.00966 1.89653 A5 1.90274 -0.00002 0.00000 0.00977 0.01068 1.91342 A6 1.87227 0.00003 0.00000 0.00669 0.00555 1.87782 A7 2.16300 0.00007 0.00000 0.00356 0.00367 2.16667 A8 2.03096 -0.00036 0.00000 -0.00797 -0.00804 2.02291 A9 2.08920 0.00029 0.00000 0.00431 0.00425 2.09344 A10 1.00184 0.00026 0.00000 0.00617 0.00188 1.00373 A11 2.12945 0.00040 0.00000 0.00942 0.00932 2.13877 A12 2.12344 -0.00036 0.00000 -0.00223 -0.00288 2.12056 A13 2.07139 0.00070 0.00000 0.07948 0.08169 2.15308 A14 1.65423 -0.00070 0.00000 -0.05561 -0.05421 1.60001 A15 2.03028 -0.00004 0.00000 -0.00706 -0.00657 2.02371 A16 0.91796 -0.00028 0.00000 -0.07340 -0.07501 0.84295 A17 1.85087 0.00083 0.00000 0.11152 0.10961 1.96048 A18 1.93151 -0.00009 0.00000 -0.02842 -0.02605 1.90547 A19 2.13242 0.00027 0.00000 0.00502 0.00822 2.14064 A20 2.11819 0.00007 0.00000 0.00081 -0.00126 2.11694 A21 2.03247 -0.00034 0.00000 -0.00552 -0.00688 2.02560 A22 2.18213 -0.00010 0.00000 0.00993 0.01166 2.19379 A23 2.07873 0.00028 0.00000 -0.00074 -0.00161 2.07712 A24 2.02233 -0.00018 0.00000 -0.00919 -0.01006 2.01227 A25 1.98902 -0.00016 0.00000 -0.03127 -0.04091 1.94811 A26 1.88964 0.00019 0.00000 0.00576 0.00777 1.89741 A27 1.90386 -0.00019 0.00000 0.01089 0.01411 1.91797 A28 1.90659 -0.00018 0.00000 0.00442 0.00780 1.91439 A29 1.90247 0.00026 0.00000 0.00651 0.00894 1.91141 A30 1.86854 0.00008 0.00000 0.00580 0.00445 1.87299 D1 2.16662 -0.00009 0.00000 0.08786 0.08466 2.25127 D2 -0.98438 -0.00016 0.00000 0.07613 0.07470 -0.90968 D3 -2.00650 0.00002 0.00000 0.08282 0.08060 -1.92590 D4 1.12569 -0.00005 0.00000 0.07108 0.07064 1.19633 D5 0.03171 0.00015 0.00000 0.09623 0.09556 0.12727 D6 -3.11929 0.00008 0.00000 0.08449 0.08560 -3.03369 D7 -0.43061 -0.00069 0.00000 -0.26789 -0.26613 -0.69674 D8 -2.55582 -0.00050 0.00000 -0.25698 -0.25486 -2.81068 D9 1.69975 -0.00060 0.00000 -0.27288 -0.27235 1.42740 D10 -2.54759 -0.00085 0.00000 -0.26500 -0.26410 -2.81169 D11 1.61038 -0.00065 0.00000 -0.25409 -0.25282 1.35756 D12 -0.41723 -0.00076 0.00000 -0.26999 -0.27032 -0.68755 D13 1.70567 -0.00094 0.00000 -0.28156 -0.28201 1.42365 D14 -0.41955 -0.00075 0.00000 -0.27066 -0.27074 -0.69029 D15 -2.44716 -0.00085 0.00000 -0.28655 -0.28824 -2.73540 D16 -1.28702 0.00034 0.00000 0.07699 0.07929 -1.20774 D17 -3.13339 -0.00048 0.00000 -0.02274 -0.02096 3.12884 D18 0.00186 -0.00017 0.00000 0.00351 0.00402 0.00588 D19 1.86427 0.00041 0.00000 0.08916 0.08968 1.95396 D20 0.01790 -0.00040 0.00000 -0.01057 -0.01056 0.00734 D21 -3.13003 -0.00009 0.00000 0.01568 0.01442 -3.11561 D22 -0.15814 -0.00041 0.00000 -0.10706 -0.10478 -0.26292 D23 1.91064 -0.00063 0.00000 -0.17388 -0.17458 1.73606 D24 -2.15338 -0.00054 0.00000 -0.12206 -0.12115 -2.27453 D25 1.78877 -0.00016 0.00000 -0.13084 -0.12944 1.65932 D26 -2.42563 -0.00038 0.00000 -0.19766 -0.19924 -2.62488 D27 -0.20646 -0.00029 0.00000 -0.14584 -0.14582 -0.35228 D28 -2.33763 -0.00038 0.00000 -0.14229 -0.14096 -2.47859 D29 -0.26885 -0.00061 0.00000 -0.20911 -0.21076 -0.47961 D30 1.95032 -0.00052 0.00000 -0.15729 -0.15733 1.79299 D31 1.51915 0.00065 0.00000 0.10081 0.09851 1.61766 D32 -1.62295 0.00047 0.00000 0.09599 0.09504 -1.52791 D33 0.01843 -0.00013 0.00000 -0.00469 -0.00495 0.01348 D34 -3.12367 -0.00031 0.00000 -0.00951 -0.00843 -3.13210 D35 -3.13897 0.00032 0.00000 0.01920 0.01748 -3.12149 D36 0.00212 0.00013 0.00000 0.01439 0.01400 0.01612 D37 -1.86971 -0.00009 0.00000 0.04088 0.04231 -1.82740 D38 0.24611 -0.00008 0.00000 0.03034 0.03053 0.27664 D39 2.28236 0.00007 0.00000 0.04343 0.04551 2.32786 D40 1.27238 0.00009 0.00000 0.04556 0.04567 1.31805 D41 -2.89499 0.00010 0.00000 0.03502 0.03388 -2.86110 D42 -0.85874 0.00025 0.00000 0.04811 0.04887 -0.80988 Item Value Threshold Converged? Maximum Force 0.002285 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.470275 0.001800 NO RMS Displacement 0.134394 0.001200 NO Predicted change in Energy=-3.786913D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712294 0.981837 -0.433194 2 6 0 1.455051 0.027239 0.468980 3 6 0 2.199896 -0.971948 0.036716 4 6 0 -2.191601 -0.942441 -0.369159 5 6 0 -1.373926 -0.213753 0.363905 6 6 0 -0.782987 1.116321 -0.034477 7 1 0 1.175545 1.964633 -0.383370 8 1 0 1.364054 0.211937 1.526695 9 1 0 -1.087338 -0.571106 1.337932 10 1 0 -1.332134 1.522465 -0.876084 11 1 0 -0.884520 1.819083 0.787140 12 1 0 0.786186 0.636791 -1.456716 13 1 0 2.726920 -1.629341 0.702065 14 1 0 2.327344 -1.164592 -1.014588 15 1 0 -2.509393 -0.645549 -1.354262 16 1 0 -2.585486 -1.873315 -0.007079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508928 0.000000 3 C 2.500210 1.319099 0.000000 4 C 3.484185 3.865336 4.410312 0.000000 5 C 2.533203 2.841167 3.667986 1.317938 0.000000 6 C 1.553360 2.539367 3.641913 2.516884 1.508978 7 H 1.087645 2.134975 3.138356 4.448477 3.435634 8 H 2.204247 1.077569 2.078523 4.191602 3.004967 9 H 2.964320 2.752605 3.558053 2.066748 1.076365 10 H 2.160583 3.437049 4.419338 2.659214 2.133958 11 H 2.177157 2.964039 4.226893 3.266726 2.133323 12 H 1.082642 2.127731 2.610930 3.541746 2.950283 13 H 3.487948 2.101484 1.073596 5.080472 4.351457 14 H 2.748374 2.093402 1.076380 4.570206 4.062479 15 H 3.725052 4.415164 4.921256 1.076831 2.104241 16 H 4.382787 4.490510 4.869729 1.073674 2.087978 6 7 8 9 10 6 C 0.000000 7 H 2.162685 0.000000 8 H 2.804452 2.599197 0.000000 9 H 2.196257 3.809657 2.580331 0.000000 10 H 1.083891 2.593595 3.841909 3.056932 0.000000 11 H 1.085927 2.373846 2.861109 2.461201 1.747758 12 H 2.171409 1.751238 3.068415 3.574795 2.368298 13 H 4.516703 4.062214 2.434692 4.009083 5.375906 14 H 3.979616 3.393689 3.046454 4.188869 4.542162 15 H 2.797587 4.618922 4.902936 3.045602 2.512942 16 H 3.491085 5.386723 4.722246 2.397759 3.722551 11 12 13 14 15 11 H 0.000000 12 H 3.037098 0.000000 13 H 4.994134 3.682681 0.000000 14 H 4.739685 2.411560 1.822787 0.000000 15 H 3.646947 3.537758 5.710981 4.876352 0.000000 16 H 4.142206 4.446375 5.365078 5.064905 1.824309 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677253 1.014379 -0.384183 2 6 0 1.481951 -0.005839 0.382942 3 6 0 2.199244 -0.958723 -0.180552 4 6 0 -2.209668 -0.933991 -0.288851 5 6 0 -1.346917 -0.262080 0.446783 6 6 0 -0.788290 1.101833 0.123225 7 1 0 1.139686 1.993590 -0.282834 8 1 0 1.461617 0.088829 1.456152 9 1 0 -0.994423 -0.697207 1.366007 10 1 0 -1.394010 1.572177 -0.642738 11 1 0 -0.836636 1.732403 1.005994 12 1 0 0.683325 0.756919 -1.435749 13 1 0 2.771848 -1.664858 0.390505 14 1 0 2.256401 -1.061523 -1.250486 15 1 0 -2.593848 -0.558458 -1.222096 16 1 0 -2.575392 -1.895348 0.019068 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8741566 2.1973630 1.8090888 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4213137946 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688037288 A.U. after 13 cycles Convg = 0.3153D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001540803 0.001024224 0.001716109 2 6 0.007323823 -0.001407554 -0.000704625 3 6 -0.000713953 0.003233855 0.000040727 4 6 0.000469705 0.002411306 0.000195795 5 6 -0.005123462 -0.002256543 0.000666753 6 6 -0.002414061 -0.001259082 -0.003873096 7 1 -0.000073080 -0.000541611 -0.000415206 8 1 0.000236898 -0.000442977 -0.000416286 9 1 -0.000549548 -0.000298648 -0.001047835 10 1 -0.000279995 0.001006646 0.000299527 11 1 0.001308095 -0.001143019 0.000687989 12 1 -0.001098851 -0.000948264 -0.000263539 13 1 -0.000642571 0.000774593 0.000844087 14 1 -0.001455520 -0.000568995 0.001278778 15 1 0.000468088 0.001049357 0.001868445 16 1 0.001003627 -0.000633289 -0.000877623 ------------------------------------------------------------------- Cartesian Forces: Max 0.007323823 RMS 0.001801355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005743489 RMS 0.001131283 Search for a local minimum. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -2.68D-03 DEPred=-3.79D-03 R= 7.06D-01 SS= 1.41D+00 RLast= 1.00D+00 DXNew= 7.1352D-01 3.0029D+00 Trust test= 7.06D-01 RLast= 1.00D+00 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00036 0.00127 0.01160 0.01819 0.01986 Eigenvalues --- 0.02799 0.02909 0.03216 0.03654 0.03850 Eigenvalues --- 0.04275 0.04815 0.05408 0.06422 0.07204 Eigenvalues --- 0.09103 0.09297 0.09705 0.10496 0.11535 Eigenvalues --- 0.11853 0.12873 0.13266 0.15433 0.15998 Eigenvalues --- 0.16247 0.19162 0.25368 0.29361 0.30815 Eigenvalues --- 0.35374 0.35415 0.35614 0.35637 0.36464 Eigenvalues --- 0.36567 0.36615 0.36687 0.36808 0.36894 Eigenvalues --- 0.60872 0.70378 RFO step: Lambda=-1.78526936D-03 EMin= 3.63263144D-04 Quartic linear search produced a step of 0.45742. Iteration 1 RMS(Cart)= 0.11149369 RMS(Int)= 0.01569151 Iteration 2 RMS(Cart)= 0.01682918 RMS(Int)= 0.00251714 Iteration 3 RMS(Cart)= 0.00020375 RMS(Int)= 0.00251111 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00251111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85146 0.00105 -0.00051 0.00259 0.00180 2.85326 R2 2.93542 0.00250 -0.01567 0.00650 -0.01153 2.92389 R3 2.05535 -0.00054 0.00160 -0.00002 0.00158 2.05693 R4 2.04590 0.00048 -0.00076 0.00068 -0.00007 2.04582 R5 2.49274 -0.00574 0.00422 -0.00358 -0.00065 2.49208 R6 2.03631 -0.00050 0.00114 -0.00105 0.00009 2.03640 R7 8.33428 0.00195 0.03832 0.06241 0.10269 8.43697 R8 2.02880 -0.00027 0.00034 -0.00003 0.00031 2.02911 R9 2.03406 -0.00132 0.00201 -0.00425 -0.00224 2.03182 R10 2.49054 -0.00488 0.00332 -0.00369 -0.00114 2.48940 R11 2.03492 -0.00156 0.00233 -0.00454 -0.00221 2.03270 R12 2.02895 -0.00012 0.00028 0.00023 0.00051 2.02946 R13 2.85155 0.00050 -0.00110 0.00136 -0.00105 2.85051 R14 2.03403 -0.00100 0.00126 -0.00231 -0.00104 2.03299 R15 2.04826 0.00029 0.00014 0.00097 0.00111 2.04937 R16 2.05211 -0.00034 0.00083 -0.00036 0.00047 2.05257 A1 1.95535 0.00166 -0.01750 0.01071 -0.01417 1.94118 A2 1.91198 -0.00104 0.00578 0.00402 0.01238 1.92436 A3 1.90712 0.00028 0.00086 0.00217 0.00473 1.91185 A4 1.89653 0.00045 0.00442 -0.00602 0.00238 1.89892 A5 1.91342 -0.00189 0.00489 -0.01435 -0.00942 1.90400 A6 1.87782 0.00049 0.00254 0.00317 0.00464 1.88246 A7 2.16667 -0.00003 0.00168 0.00326 0.00266 2.16932 A8 2.02291 0.00044 -0.00368 -0.00169 -0.00439 2.01853 A9 2.09344 -0.00039 0.00194 -0.00105 0.00185 2.09530 A10 1.00373 0.00055 0.00086 0.03666 0.03070 1.03443 A11 2.13877 -0.00020 0.00426 -0.00412 -0.00019 2.13859 A12 2.12056 -0.00048 -0.00132 0.00099 -0.00146 2.11910 A13 2.15308 0.00039 0.03737 0.02600 0.06598 2.21906 A14 1.60001 -0.00161 -0.02480 -0.07216 -0.09367 1.50635 A15 2.02371 0.00069 -0.00300 0.00349 0.00178 2.02549 A16 0.84295 -0.00023 -0.03431 -0.00834 -0.04320 0.79975 A17 1.96048 -0.00039 0.05014 0.01546 0.06277 2.02325 A18 1.90547 0.00001 -0.01191 -0.02685 -0.03577 1.86969 A19 2.14064 -0.00026 0.00376 0.00203 0.00880 2.14944 A20 2.11694 -0.00011 -0.00057 -0.00513 -0.00833 2.10860 A21 2.02560 0.00038 -0.00315 0.00322 -0.00048 2.02512 A22 2.19379 -0.00002 0.00533 -0.00044 0.00933 2.20312 A23 2.07712 -0.00070 -0.00074 -0.00209 -0.00524 2.07188 A24 2.01227 0.00072 -0.00460 0.00263 -0.00446 2.00781 A25 1.94811 0.00070 -0.01871 0.00583 -0.02556 1.92256 A26 1.89741 0.00045 0.00356 0.00006 0.00731 1.90473 A27 1.91797 -0.00130 0.00645 -0.01768 -0.00784 1.91013 A28 1.91439 -0.00026 0.00357 0.00536 0.01310 1.92748 A29 1.91141 0.00005 0.00409 0.00361 0.01093 1.92234 A30 1.87299 0.00034 0.00204 0.00268 0.00293 1.87591 D1 2.25127 -0.00155 0.03872 -0.03931 -0.00496 2.24631 D2 -0.90968 -0.00059 0.03417 -0.00797 0.02353 -0.88615 D3 -1.92590 -0.00060 0.03687 -0.03717 -0.00288 -1.92878 D4 1.19633 0.00035 0.03231 -0.00583 0.02560 1.22194 D5 0.12727 -0.00045 0.04371 -0.02974 0.01293 0.14019 D6 -3.03369 0.00050 0.03916 0.00161 0.04141 -2.99227 D7 -0.69674 -0.00035 -0.12173 -0.11449 -0.23429 -0.93103 D8 -2.81068 -0.00077 -0.11658 -0.12494 -0.23919 -3.04987 D9 1.42740 -0.00071 -0.12458 -0.11819 -0.24249 1.18491 D10 -2.81169 -0.00041 -0.12080 -0.12231 -0.24233 -3.05402 D11 1.35756 -0.00083 -0.11565 -0.13276 -0.24723 1.11033 D12 -0.68755 -0.00077 -0.12365 -0.12601 -0.25052 -0.93807 D13 1.42365 -0.00019 -0.12900 -0.11455 -0.24395 1.17971 D14 -0.69029 -0.00061 -0.12384 -0.12499 -0.24885 -0.93913 D15 -2.73540 -0.00055 -0.13184 -0.11825 -0.25214 -2.98754 D16 -1.20774 0.00180 0.03627 0.09360 0.13073 -1.07701 D17 3.12884 0.00099 -0.00959 0.04305 0.03532 -3.11903 D18 0.00588 0.00034 0.00184 0.01833 0.02012 0.02600 D19 1.95396 0.00081 0.04102 0.06106 0.10112 2.05508 D20 0.00734 -0.00001 -0.00483 0.01051 0.00572 0.01306 D21 -3.11561 -0.00066 0.00659 -0.01420 -0.00948 -3.12509 D22 -0.26292 -0.00042 -0.04793 -0.06468 -0.11205 -0.37497 D23 1.73606 -0.00047 -0.07985 -0.07458 -0.15526 1.58080 D24 -2.27453 -0.00026 -0.05542 -0.08016 -0.13575 -2.41028 D25 1.65932 -0.00058 -0.05921 -0.06414 -0.12239 1.53693 D26 -2.62488 -0.00063 -0.09114 -0.07403 -0.16560 -2.79048 D27 -0.35228 -0.00043 -0.06670 -0.07962 -0.14610 -0.49838 D28 -2.47859 -0.00082 -0.06448 -0.10563 -0.16954 -2.64814 D29 -0.47961 -0.00087 -0.09640 -0.11553 -0.21275 -0.69236 D30 1.79299 -0.00066 -0.07197 -0.12112 -0.19325 1.59974 D31 1.61766 -0.00125 0.04506 -0.01093 0.02991 1.64757 D32 -1.52791 -0.00046 0.04347 0.02420 0.06494 -1.46297 D33 0.01348 -0.00075 -0.00227 -0.02682 -0.03019 -0.01671 D34 -3.13210 0.00004 -0.00385 0.00830 0.00484 -3.12726 D35 -3.12149 -0.00127 0.00799 -0.05132 -0.04499 3.11670 D36 0.01612 -0.00048 0.00640 -0.01619 -0.00996 0.00616 D37 -1.82740 -0.00029 0.01935 0.05237 0.07204 -1.75536 D38 0.27664 0.00056 0.01396 0.05984 0.07322 0.34986 D39 2.32786 0.00085 0.02082 0.06836 0.09132 2.41919 D40 1.31805 -0.00105 0.02089 0.01840 0.03813 1.35618 D41 -2.86110 -0.00021 0.01550 0.02587 0.03931 -2.82179 D42 -0.80988 0.00009 0.02235 0.03439 0.05742 -0.75246 Item Value Threshold Converged? Maximum Force 0.005743 0.000450 NO RMS Force 0.001131 0.000300 NO Maximum Displacement 0.399694 0.001800 NO RMS Displacement 0.123451 0.001200 NO Predicted change in Energy=-2.462095D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677522 0.936393 -0.477522 2 6 0 1.501402 0.098173 0.470290 3 6 0 2.215960 -0.948913 0.106796 4 6 0 -2.214061 -0.906505 -0.446579 5 6 0 -1.379401 -0.245259 0.328960 6 6 0 -0.771504 1.104315 0.038355 7 1 0 1.124507 1.921900 -0.594879 8 1 0 1.473377 0.399689 1.504484 9 1 0 -1.062683 -0.698077 1.252009 10 1 0 -1.356072 1.630009 -0.708652 11 1 0 -0.766853 1.713849 0.937365 12 1 0 0.654152 0.464350 -1.451512 13 1 0 2.776053 -1.537614 0.808713 14 1 0 2.271565 -1.260049 -0.920892 15 1 0 -2.566564 -0.527546 -1.389540 16 1 0 -2.577495 -1.876451 -0.162891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509880 0.000000 3 C 2.502518 1.318754 0.000000 4 C 3.429065 3.956601 4.464651 0.000000 5 C 2.505523 2.904642 3.670301 1.317332 0.000000 6 C 1.547257 2.522893 3.625654 2.521811 1.508423 7 H 1.088482 2.145371 3.150426 4.378116 3.437966 8 H 2.202222 1.077614 2.079348 4.371497 3.152167 9 H 2.948064 2.796360 3.481944 2.062599 1.075813 10 H 2.161025 3.449867 4.480536 2.690489 2.143318 11 H 2.166233 2.823748 4.083788 3.297874 2.140906 12 H 1.082602 2.131957 2.620092 3.334033 2.794452 13 H 3.489834 2.101206 1.073760 5.184139 4.378144 14 H 2.749892 2.091245 1.075193 4.524467 3.990173 15 H 3.674098 4.516508 5.028828 1.075659 2.107673 16 H 4.313493 4.575747 4.889813 1.073945 2.082819 6 7 8 9 10 6 C 0.000000 7 H 2.159696 0.000000 8 H 2.772277 2.616516 0.000000 9 H 2.192340 3.880602 2.774965 0.000000 10 H 1.084478 2.500283 3.797030 3.057818 0.000000 11 H 1.086174 2.443011 2.658434 2.450286 1.750309 12 H 2.159109 1.754852 3.068097 3.407019 2.439590 13 H 4.489811 4.082390 2.436022 3.954393 5.423162 14 H 3.971226 3.398061 3.045370 4.019268 4.642976 15 H 2.814978 4.500587 5.055320 3.044425 2.565920 16 H 3.490998 5.321551 4.936650 2.384358 3.752997 11 12 13 14 15 11 H 0.000000 12 H 3.047497 0.000000 13 H 4.810484 3.690386 0.000000 14 H 4.639954 2.423042 1.822933 0.000000 15 H 3.698284 3.370566 5.864820 4.915657 0.000000 16 H 4.168842 4.193261 5.451541 4.946504 1.823275 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.629546 0.953301 -0.472679 2 6 0 1.537533 0.064630 0.343141 3 6 0 2.211551 -0.957984 -0.145808 4 6 0 -2.250878 -0.896443 -0.272459 5 6 0 -1.344563 -0.278232 0.456767 6 6 0 -0.763461 1.087432 0.187280 7 1 0 1.065962 1.945148 -0.575493 8 1 0 1.608695 0.306514 1.390843 9 1 0 -0.942774 -0.782136 1.318173 10 1 0 -1.414968 1.653289 -0.469559 11 1 0 -0.671802 1.644641 1.115121 12 1 0 0.512491 0.537587 -1.465406 13 1 0 2.834243 -1.584240 0.464946 14 1 0 2.168438 -1.209766 -1.190215 15 1 0 -2.690378 -0.465240 -1.154473 16 1 0 -2.588278 -1.882020 -0.011389 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0431867 2.1560855 1.8023563 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4792786364 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690086576 A.U. after 11 cycles Convg = 0.9359D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002584783 0.001971425 0.000644155 2 6 0.005059209 -0.001952130 -0.001354781 3 6 -0.001249544 0.002583601 0.000414982 4 6 0.000775953 0.001067266 0.000418571 5 6 -0.004030488 -0.001917332 0.002348605 6 6 -0.003163018 -0.000893724 -0.003896056 7 1 0.000415433 -0.001107526 0.000794710 8 1 0.000484670 -0.000254271 -0.000209413 9 1 -0.000166304 -0.000275945 -0.000532428 10 1 -0.000226551 -0.000223360 0.000053995 11 1 0.000262399 -0.001111773 0.000251168 12 1 -0.000258168 -0.000256177 -0.000486165 13 1 0.000209993 0.001497136 0.000510240 14 1 -0.001105201 -0.000761303 0.000672885 15 1 0.000537593 0.001648569 0.001272417 16 1 -0.000130760 -0.000014458 -0.000902886 ------------------------------------------------------------------- Cartesian Forces: Max 0.005059209 RMS 0.001573406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004822572 RMS 0.001024898 Search for a local minimum. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -2.05D-03 DEPred=-2.46D-03 R= 8.32D-01 SS= 1.41D+00 RLast= 9.32D-01 DXNew= 1.2000D+00 2.7950D+00 Trust test= 8.32D-01 RLast= 9.32D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00107 0.00231 0.01204 0.01624 0.02002 Eigenvalues --- 0.02294 0.02768 0.03156 0.03610 0.03866 Eigenvalues --- 0.04084 0.04826 0.05432 0.06492 0.07192 Eigenvalues --- 0.08631 0.09033 0.09518 0.10273 0.11273 Eigenvalues --- 0.11733 0.12744 0.13191 0.14872 0.16000 Eigenvalues --- 0.16124 0.18950 0.25044 0.29411 0.30724 Eigenvalues --- 0.35376 0.35412 0.35615 0.35625 0.36086 Eigenvalues --- 0.36509 0.36577 0.36640 0.36806 0.36818 Eigenvalues --- 0.58833 0.60883 RFO step: Lambda=-1.48760320D-03 EMin= 1.07390062D-03 Quartic linear search produced a step of 0.29211. Iteration 1 RMS(Cart)= 0.06720038 RMS(Int)= 0.01204320 Iteration 2 RMS(Cart)= 0.01706530 RMS(Int)= 0.00101899 Iteration 3 RMS(Cart)= 0.00006554 RMS(Int)= 0.00101830 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00101830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85326 0.00071 0.00053 0.00164 0.00400 2.85725 R2 2.92389 0.00341 -0.00337 0.01657 0.01339 2.93729 R3 2.05693 -0.00092 0.00046 -0.00195 -0.00148 2.05545 R4 2.04582 0.00055 -0.00002 0.00148 0.00146 2.04728 R5 2.49208 -0.00482 -0.00019 -0.00725 -0.00692 2.48516 R6 2.03640 -0.00028 0.00003 -0.00164 -0.00162 2.03478 R7 8.43697 0.00190 0.03000 0.28630 0.31535 8.75232 R8 2.02911 -0.00038 0.00009 -0.00084 -0.00075 2.02836 R9 2.03182 -0.00048 -0.00066 -0.00258 -0.00323 2.02859 R10 2.48940 -0.00401 -0.00033 -0.00658 -0.00575 2.48365 R11 2.03270 -0.00071 -0.00065 -0.00329 -0.00393 2.02877 R12 2.02946 -0.00018 0.00015 -0.00026 -0.00011 2.02935 R13 2.85051 -0.00017 -0.00031 0.00020 -0.00069 2.84982 R14 2.03299 -0.00039 -0.00030 -0.00173 -0.00204 2.03096 R15 2.04937 -0.00002 0.00032 -0.00011 0.00022 2.04959 R16 2.05257 -0.00041 0.00014 -0.00044 -0.00031 2.05227 A1 1.94118 0.00117 -0.00414 0.02752 0.02349 1.96466 A2 1.92436 -0.00116 0.00362 -0.01481 -0.01160 1.91276 A3 1.91185 -0.00006 0.00138 -0.00059 0.00110 1.91295 A4 1.89892 0.00088 0.00070 -0.00216 -0.00092 1.89800 A5 1.90400 -0.00118 -0.00275 -0.00970 -0.01308 1.89092 A6 1.88246 0.00032 0.00136 -0.00111 0.00020 1.88265 A7 2.16932 -0.00059 0.00078 0.00344 0.00351 2.17283 A8 2.01853 0.00075 -0.00128 0.00023 -0.00074 2.01778 A9 2.09530 -0.00016 0.00054 -0.00359 -0.00276 2.09254 A10 1.03443 0.00045 0.00897 -0.02526 -0.01835 1.01608 A11 2.13859 -0.00006 -0.00005 -0.00947 -0.00830 2.13028 A12 2.11910 -0.00037 -0.00043 0.00328 0.00111 2.12022 A13 2.21906 0.00068 0.01927 0.03172 0.05097 2.27003 A14 1.50635 -0.00117 -0.02736 -0.01009 -0.03518 1.47116 A15 2.02549 0.00044 0.00052 0.00622 0.00713 2.03262 A16 0.79975 -0.00013 -0.01262 -0.05153 -0.06344 0.73631 A17 2.02325 -0.00108 0.01834 0.01987 0.03559 2.05883 A18 1.86969 0.00109 -0.01045 0.01822 0.00894 1.87863 A19 2.14944 -0.00069 0.00257 -0.01178 -0.00721 2.14223 A20 2.10860 0.00044 -0.00243 0.00535 0.00164 2.11024 A21 2.02512 0.00026 -0.00014 0.00641 0.00551 2.03063 A22 2.20312 -0.00078 0.00273 -0.01962 -0.01333 2.18978 A23 2.07188 -0.00002 -0.00153 0.00729 0.00390 2.07578 A24 2.00781 0.00078 -0.00130 0.01212 0.00882 2.01663 A25 1.92256 0.00111 -0.00747 0.03007 0.01957 1.94213 A26 1.90473 0.00044 0.00214 0.00369 0.00727 1.91200 A27 1.91013 -0.00082 -0.00229 -0.01775 -0.01986 1.89027 A28 1.92748 -0.00029 0.00383 -0.00348 0.00067 1.92815 A29 1.92234 -0.00091 0.00319 -0.01316 -0.00870 1.91364 A30 1.87591 0.00046 0.00085 -0.00028 0.00016 1.87608 D1 2.24631 -0.00144 -0.00145 -0.00393 -0.00619 2.24013 D2 -0.88615 -0.00096 0.00687 -0.01304 -0.00696 -0.89311 D3 -1.92878 -0.00033 -0.00084 0.00158 0.00028 -1.92850 D4 1.22194 0.00014 0.00748 -0.00753 -0.00049 1.22145 D5 0.14019 -0.00068 0.00378 -0.00910 -0.00577 0.13443 D6 -2.99227 -0.00020 0.01210 -0.01821 -0.00654 -2.99881 D7 -0.93103 0.00058 -0.06844 -0.01063 -0.07925 -1.01028 D8 -3.04987 -0.00004 -0.06987 -0.02765 -0.09763 3.13569 D9 1.18491 -0.00038 -0.07083 -0.01926 -0.09061 1.09430 D10 -3.05402 0.00069 -0.07079 -0.00828 -0.07924 -3.13325 D11 1.11033 0.00007 -0.07222 -0.02531 -0.09762 1.01271 D12 -0.93807 -0.00026 -0.07318 -0.01691 -0.09060 -1.02867 D13 1.17971 0.00047 -0.07126 -0.00026 -0.07169 1.10802 D14 -0.93913 -0.00015 -0.07269 -0.01728 -0.09007 -1.02920 D15 -2.98754 -0.00048 -0.07365 -0.00889 -0.08305 -3.07059 D16 -1.07701 0.00099 0.03819 0.01925 0.05631 -1.02070 D17 -3.11903 -0.00006 0.01032 -0.01271 -0.00227 -3.12130 D18 0.02600 0.00001 0.00588 -0.02420 -0.01879 0.00721 D19 2.05508 0.00050 0.02954 0.02875 0.05712 2.11220 D20 0.01306 -0.00055 0.00167 -0.00321 -0.00146 0.01161 D21 -3.12509 -0.00048 -0.00277 -0.01470 -0.01797 3.14012 D22 -0.37497 -0.00063 -0.03273 -0.02648 -0.05948 -0.43445 D23 1.58080 -0.00070 -0.04535 -0.06662 -0.11231 1.46849 D24 -2.41028 -0.00024 -0.03965 -0.02432 -0.06376 -2.47404 D25 1.53693 -0.00070 -0.03575 -0.06529 -0.10141 1.43552 D26 -2.79048 -0.00076 -0.04837 -0.10544 -0.15424 -2.94472 D27 -0.49838 -0.00030 -0.04268 -0.06314 -0.10569 -0.60406 D28 -2.64814 -0.00085 -0.04952 -0.05401 -0.10393 -2.75207 D29 -0.69236 -0.00092 -0.06215 -0.09416 -0.15676 -0.84913 D30 1.59974 -0.00046 -0.05645 -0.05185 -0.10821 1.49153 D31 1.64757 -0.00178 0.00874 -0.00731 -0.00079 1.64678 D32 -1.46297 -0.00122 0.01897 0.00106 0.01807 -1.44490 D33 -0.01671 -0.00072 -0.00882 -0.01885 -0.02826 -0.04497 D34 -3.12726 -0.00016 0.00141 -0.01049 -0.00940 -3.13665 D35 3.11670 -0.00062 -0.01314 -0.02045 -0.03421 3.08249 D36 0.00616 -0.00006 -0.00291 -0.01209 -0.01535 -0.00919 D37 -1.75536 -0.00076 0.02104 -0.06860 -0.04860 -1.80396 D38 0.34986 0.00032 0.02139 -0.04668 -0.02595 0.32391 D39 2.41919 0.00014 0.02668 -0.05740 -0.03073 2.38846 D40 1.35618 -0.00131 0.01114 -0.07674 -0.06696 1.28922 D41 -2.82179 -0.00023 0.01148 -0.05483 -0.04431 -2.86610 D42 -0.75246 -0.00041 0.01677 -0.06555 -0.04909 -0.80155 Item Value Threshold Converged? Maximum Force 0.004823 0.000450 NO RMS Force 0.001025 0.000300 NO Maximum Displacement 0.226973 0.001800 NO RMS Displacement 0.076643 0.001200 NO Predicted change in Energy=-1.152902D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679164 0.898524 -0.482091 2 6 0 1.557503 0.126125 0.476057 3 6 0 2.289171 -0.914286 0.141889 4 6 0 -2.302023 -0.864322 -0.465960 5 6 0 -1.415508 -0.277039 0.306408 6 6 0 -0.775041 1.062365 0.041770 7 1 0 1.103338 1.885821 -0.650626 8 1 0 1.553802 0.474622 1.494852 9 1 0 -1.068649 -0.791286 1.184074 10 1 0 -1.358598 1.626411 -0.677716 11 1 0 -0.743415 1.639902 0.960939 12 1 0 0.642284 0.385400 -1.435529 13 1 0 2.885344 -1.445502 0.859172 14 1 0 2.310830 -1.283993 -0.865688 15 1 0 -2.686673 -0.408865 -1.358806 16 1 0 -2.671623 -1.845615 -0.234239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511994 0.000000 3 C 2.503548 1.315090 0.000000 4 C 3.463432 4.094425 4.631527 0.000000 5 C 2.528109 3.005015 3.762685 1.314291 0.000000 6 C 1.554344 2.550669 3.647817 2.510296 1.508057 7 H 1.087696 2.138273 3.142432 4.381081 3.455209 8 H 2.202949 1.076757 2.073726 4.528238 3.285452 9 H 2.947272 2.870470 3.517987 2.061348 1.074736 10 H 2.172685 3.476448 4.520300 2.671824 2.143563 11 H 2.157709 2.796579 4.048617 3.276651 2.134194 12 H 1.083375 2.135184 2.624818 3.342277 2.776271 13 H 3.487216 2.092833 1.073362 5.385399 4.490900 14 H 2.751883 2.087154 1.073482 4.649120 4.034025 15 H 3.715744 4.654671 5.221739 1.073579 2.099089 16 H 4.338145 4.719935 5.061455 1.073887 2.080998 6 7 8 9 10 6 C 0.000000 7 H 2.164671 0.000000 8 H 2.807205 2.607197 0.000000 9 H 2.197063 3.905195 2.928541 0.000000 10 H 1.084594 2.475713 3.811658 3.065222 0.000000 11 H 1.086012 2.463355 2.630617 2.462974 1.750377 12 H 2.156271 1.754966 3.070172 3.342783 2.473443 13 H 4.511758 4.068507 2.421564 4.020898 5.459827 14 H 3.981391 3.398824 3.039402 3.983109 4.687268 15 H 2.789349 4.486790 5.187055 3.038171 2.523889 16 H 3.482751 5.324220 5.121276 2.385948 3.738405 11 12 13 14 15 11 H 0.000000 12 H 3.039243 0.000000 13 H 4.764239 3.694478 0.000000 14 H 4.605881 2.428093 1.825183 0.000000 15 H 3.654438 3.423259 6.086166 5.097455 0.000000 16 H 4.158758 4.171631 5.677633 5.053611 1.824590 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630345 0.916875 -0.478429 2 6 0 1.597765 0.081336 0.329097 3 6 0 2.280874 -0.936262 -0.147683 4 6 0 -2.348172 -0.837312 -0.262498 5 6 0 -1.380059 -0.303907 0.448556 6 6 0 -0.759098 1.048746 0.205708 7 1 0 1.043203 1.912285 -0.626044 8 1 0 1.704465 0.362009 1.363140 9 1 0 -0.947314 -0.875505 1.249222 10 1 0 -1.410115 1.660089 -0.409744 11 1 0 -0.625717 1.564452 1.152112 12 1 0 0.488705 0.467709 -1.454077 13 1 0 2.944497 -1.514726 0.466393 14 1 0 2.193023 -1.238873 -1.173876 15 1 0 -2.820618 -0.323301 -1.078070 16 1 0 -2.700055 -1.830999 -0.057560 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3891021 2.0328589 1.7360859 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3662413377 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691187579 A.U. after 11 cycles Convg = 0.4784D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000763154 -0.000653406 -0.002054038 2 6 -0.002139214 0.001776622 -0.000017655 3 6 -0.000454686 -0.001148212 0.000544819 4 6 -0.001136360 -0.001877992 -0.000486298 5 6 0.002085611 -0.000532589 0.000537258 6 6 0.000951558 0.000970471 0.002422401 7 1 -0.000461062 -0.000191810 0.000730522 8 1 0.000560284 0.000485025 0.000346004 9 1 0.000887064 -0.000131662 0.000149042 10 1 0.000789219 -0.000781707 -0.000588699 11 1 -0.000893728 0.000386118 0.000406856 12 1 0.001000699 0.000085687 -0.000488424 13 1 0.000916328 0.000866092 -0.000171945 14 1 -0.000013309 -0.000970509 -0.000398151 15 1 0.000183313 0.001093236 -0.000521488 16 1 -0.001512562 0.000624635 -0.000410205 ------------------------------------------------------------------- Cartesian Forces: Max 0.002422401 RMS 0.000976407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002478756 RMS 0.000588234 Search for a local minimum. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 DE= -1.10D-03 DEPred=-1.15D-03 R= 9.55D-01 SS= 1.41D+00 RLast= 5.61D-01 DXNew= 2.0182D+00 1.6838D+00 Trust test= 9.55D-01 RLast= 5.61D-01 DXMaxT set to 1.68D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00090 0.00221 0.00990 0.01687 0.02003 Eigenvalues --- 0.02414 0.02723 0.02995 0.03444 0.03804 Eigenvalues --- 0.04226 0.04968 0.05450 0.06617 0.07634 Eigenvalues --- 0.08693 0.09170 0.09601 0.09945 0.11773 Eigenvalues --- 0.12065 0.12995 0.13279 0.14439 0.16002 Eigenvalues --- 0.16186 0.18878 0.24997 0.29536 0.30650 Eigenvalues --- 0.35335 0.35426 0.35595 0.35636 0.36341 Eigenvalues --- 0.36512 0.36579 0.36647 0.36810 0.36816 Eigenvalues --- 0.60951 0.62558 RFO step: Lambda=-1.09339267D-03 EMin= 8.95903010D-04 Quartic linear search produced a step of 0.35462. Iteration 1 RMS(Cart)= 0.08829205 RMS(Int)= 0.01324632 Iteration 2 RMS(Cart)= 0.01862761 RMS(Int)= 0.00155780 Iteration 3 RMS(Cart)= 0.00009238 RMS(Int)= 0.00155666 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00155666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85725 -0.00066 0.00142 -0.00399 0.00003 2.85729 R2 2.93729 -0.00087 0.00475 -0.01641 -0.01045 2.92684 R3 2.05545 -0.00047 -0.00053 -0.00067 -0.00119 2.05425 R4 2.04728 0.00036 0.00052 0.00121 0.00173 2.04901 R5 2.48516 0.00149 -0.00246 0.00489 0.00376 2.48892 R6 2.03478 0.00048 -0.00057 0.00277 0.00220 2.03697 R7 8.75232 0.00002 0.11183 0.20933 0.31905 9.07136 R8 2.02836 -0.00003 -0.00027 -0.00030 -0.00057 2.02779 R9 2.02859 0.00071 -0.00115 0.00441 0.00326 2.03185 R10 2.48365 0.00248 -0.00204 0.00497 0.00502 2.48867 R11 2.02877 0.00083 -0.00139 0.00477 0.00338 2.03215 R12 2.02935 -0.00014 -0.00004 -0.00045 -0.00049 2.02886 R13 2.84982 -0.00004 -0.00024 -0.00105 -0.00139 2.84843 R14 2.03096 0.00047 -0.00072 0.00247 0.00175 2.03270 R15 2.04959 -0.00044 0.00008 -0.00119 -0.00112 2.04847 R16 2.05227 0.00052 -0.00011 0.00247 0.00236 2.05463 A1 1.96466 -0.00119 0.00833 -0.02116 -0.01091 1.95375 A2 1.91276 0.00022 -0.00411 -0.00747 -0.01300 1.89976 A3 1.91295 0.00013 0.00039 0.00686 0.00747 1.92042 A4 1.89800 -0.00009 -0.00033 -0.00009 -0.00040 1.89759 A5 1.89092 0.00114 -0.00464 0.01896 0.01304 1.90396 A6 1.88265 -0.00017 0.00007 0.00410 0.00440 1.88706 A7 2.17283 -0.00063 0.00124 0.00683 0.00825 2.18108 A8 2.01778 0.00042 -0.00026 -0.00396 -0.00445 2.01334 A9 2.09254 0.00022 -0.00098 -0.00270 -0.00386 2.08867 A10 1.01608 0.00014 -0.00651 -0.03447 -0.04228 0.97380 A11 2.13028 0.00032 -0.00294 -0.00131 -0.00088 2.12941 A12 2.12022 -0.00007 0.00040 0.00638 0.00484 2.12506 A13 2.27003 0.00064 0.01807 0.05347 0.07005 2.34008 A14 1.47116 -0.00014 -0.01248 0.00680 -0.00344 1.46772 A15 2.03262 -0.00024 0.00253 -0.00486 -0.00389 2.02872 A16 0.73631 -0.00053 -0.02250 -0.08221 -0.10322 0.63309 A17 2.05883 -0.00040 0.01262 0.05601 0.06261 2.12145 A18 1.87863 0.00132 0.00317 0.02792 0.03143 1.91006 A19 2.14223 -0.00031 -0.00256 -0.00448 -0.00225 2.13998 A20 2.11024 0.00070 0.00058 0.00676 0.00623 2.11647 A21 2.03063 -0.00039 0.00196 -0.00197 -0.00393 2.02671 A22 2.18978 -0.00056 -0.00473 -0.00848 -0.01004 2.17975 A23 2.07578 0.00076 0.00138 0.00836 0.00819 2.08398 A24 2.01663 -0.00019 0.00313 0.00055 0.00198 2.01862 A25 1.94213 0.00007 0.00694 -0.01212 -0.00736 1.93477 A26 1.91200 -0.00069 0.00258 -0.00538 -0.00156 1.91044 A27 1.89027 0.00071 -0.00704 0.01640 0.00924 1.89951 A28 1.92815 -0.00008 0.00024 -0.00481 -0.00478 1.92337 A29 1.91364 -0.00013 -0.00309 0.00207 0.00041 1.91406 A30 1.87608 0.00014 0.00006 0.00487 0.00465 1.88073 D1 2.24013 0.00036 -0.00219 0.03979 0.03658 2.27670 D2 -0.89311 0.00005 -0.00247 0.01711 0.01350 -0.87961 D3 -1.92850 -0.00039 0.00010 0.02032 0.02012 -1.90838 D4 1.22145 -0.00070 -0.00017 -0.00236 -0.00296 1.21849 D5 0.13443 -0.00039 -0.00204 0.02495 0.02211 0.15654 D6 -2.99881 -0.00070 -0.00232 0.00227 -0.00097 -2.99978 D7 -1.01028 -0.00061 -0.02810 -0.09377 -0.12296 -1.13324 D8 3.13569 -0.00008 -0.03462 -0.07589 -0.11103 3.02465 D9 1.09430 -0.00027 -0.03213 -0.08804 -0.12102 0.97328 D10 -3.13325 -0.00004 -0.02810 -0.07041 -0.09935 3.05058 D11 1.01271 0.00048 -0.03462 -0.05253 -0.08743 0.92529 D12 -1.02867 0.00030 -0.03213 -0.06467 -0.09741 -1.12609 D13 1.10802 -0.00042 -0.02542 -0.08565 -0.11164 0.99638 D14 -1.02920 0.00011 -0.03194 -0.06777 -0.09972 -1.12892 D15 -3.07059 -0.00008 -0.02945 -0.07991 -0.10970 3.10289 D16 -1.02070 -0.00014 0.01997 0.01606 0.03456 -0.98614 D17 -3.12130 -0.00087 -0.00081 -0.03771 -0.03855 3.12334 D18 0.00721 -0.00013 -0.00666 -0.01755 -0.02549 -0.01828 D19 2.11220 0.00019 0.02026 0.03965 0.05856 2.17076 D20 0.01161 -0.00054 -0.00052 -0.01413 -0.01454 -0.00294 D21 3.14012 0.00019 -0.00637 0.00604 -0.00149 3.13863 D22 -0.43445 -0.00059 -0.02109 -0.05559 -0.07548 -0.50994 D23 1.46849 -0.00075 -0.03983 -0.13231 -0.17323 1.29527 D24 -2.47404 -0.00033 -0.02261 -0.05236 -0.07272 -2.54676 D25 1.43552 -0.00030 -0.03596 -0.10193 -0.13860 1.29692 D26 -2.94472 -0.00047 -0.05470 -0.17864 -0.23634 3.10212 D27 -0.60406 -0.00004 -0.03748 -0.09870 -0.13583 -0.73990 D28 -2.75207 -0.00052 -0.03686 -0.08246 -0.11830 -2.87037 D29 -0.84913 -0.00069 -0.05559 -0.15917 -0.21604 -1.06517 D30 1.49153 -0.00026 -0.03837 -0.07923 -0.11553 1.37599 D31 1.64678 0.00002 -0.00028 0.05279 0.05021 1.69700 D32 -1.44490 -0.00032 0.00641 0.04196 0.04653 -1.39837 D33 -0.04497 0.00060 -0.01002 0.00217 -0.00786 -0.05282 D34 -3.13665 0.00027 -0.00333 -0.00866 -0.01155 3.13499 D35 3.08249 0.00098 -0.01213 0.02931 0.01518 3.09768 D36 -0.00919 0.00065 -0.00544 0.01848 0.01150 0.00230 D37 -1.80396 0.00005 -0.01724 -0.06175 -0.07981 -1.88377 D38 0.32391 -0.00083 -0.00920 -0.08019 -0.08998 0.23393 D39 2.38846 -0.00079 -0.01090 -0.07585 -0.08692 2.30154 D40 1.28922 0.00040 -0.02374 -0.05103 -0.07607 1.21315 D41 -2.86610 -0.00049 -0.01571 -0.06947 -0.08624 -2.95233 D42 -0.80155 -0.00045 -0.01741 -0.06514 -0.08318 -0.88472 Item Value Threshold Converged? Maximum Force 0.002479 0.000450 NO RMS Force 0.000588 0.000300 NO Maximum Displacement 0.296542 0.001800 NO RMS Displacement 0.097499 0.001200 NO Predicted change in Energy=-7.610531D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670658 0.848364 -0.505471 2 6 0 1.583900 0.153841 0.479315 3 6 0 2.358445 -0.872998 0.195791 4 6 0 -2.393163 -0.808217 -0.483526 5 6 0 -1.420298 -0.323982 0.260381 6 6 0 -0.763399 1.017000 0.054769 7 1 0 1.076558 1.832103 -0.727309 8 1 0 1.585787 0.564523 1.475932 9 1 0 -1.016123 -0.923385 1.056875 10 1 0 -1.349666 1.620099 -0.629063 11 1 0 -0.709914 1.547412 1.002367 12 1 0 0.625819 0.285478 -1.431122 13 1 0 3.001583 -1.319909 0.929348 14 1 0 2.381083 -1.310675 -0.786043 15 1 0 -2.838919 -0.251942 -1.288679 16 1 0 -2.792446 -1.789447 -0.309060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512011 0.000000 3 C 2.510673 1.317081 0.000000 4 C 3.483065 4.203528 4.800359 0.000000 5 C 2.516549 3.049828 3.818964 1.316946 0.000000 6 C 1.548814 2.536750 3.652108 2.505456 1.507324 7 H 1.087065 2.128356 3.132557 4.366885 3.443621 8 H 2.200906 1.077919 2.074181 4.642836 3.362075 9 H 2.902628 2.872998 3.483062 2.069381 1.075660 10 H 2.166232 3.461824 4.543788 2.647034 2.139054 11 H 2.160607 2.734448 3.990460 3.254258 2.134785 12 H 1.084288 2.141265 2.644032 3.347889 2.723824 13 H 3.491894 2.093871 1.073062 5.600118 4.581748 14 H 2.768705 2.093189 1.075209 4.810136 4.064365 15 H 3.760481 4.780354 5.440768 1.075366 2.101728 16 H 4.357719 4.852866 5.256086 1.073628 2.086778 6 7 8 9 10 6 C 0.000000 7 H 2.159046 0.000000 8 H 2.782646 2.592363 0.000000 9 H 2.198450 3.892986 3.026453 0.000000 10 H 1.084004 2.437450 3.763261 3.069683 0.000000 11 H 1.087263 2.502860 2.541766 2.490296 1.753891 12 H 2.161694 1.758001 3.074145 3.216746 2.515363 13 H 4.516760 4.047890 2.419569 4.039240 5.477743 14 H 4.001601 3.403276 3.043912 3.884245 4.746849 15 H 2.779001 4.470944 5.280881 3.045496 2.481432 16 H 3.482176 5.315990 5.281694 2.402325 3.716050 11 12 13 14 15 11 H 0.000000 12 H 3.049348 0.000000 13 H 4.690636 3.713939 0.000000 14 H 4.573985 2.458614 1.824191 0.000000 15 H 3.608217 3.509062 6.338111 5.349951 0.000000 16 H 4.146253 4.153177 5.943475 5.217484 1.823660 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.614974 0.875913 -0.496766 2 6 0 1.629074 0.100577 0.313562 3 6 0 2.351395 -0.902330 -0.141557 4 6 0 -2.445951 -0.766887 -0.244402 5 6 0 -1.385875 -0.347978 0.415219 6 6 0 -0.740593 1.003122 0.241532 7 1 0 1.004506 1.873100 -0.685425 8 1 0 1.753940 0.428807 1.332671 9 1 0 -0.898244 -1.011519 1.107299 10 1 0 -1.395674 1.661779 -0.317130 11 1 0 -0.568736 1.454503 1.215626 12 1 0 0.453875 0.390352 -1.452777 13 1 0 3.070833 -1.409550 0.472118 14 1 0 2.252277 -1.258750 -1.151118 15 1 0 -2.976448 -0.145489 -0.943581 16 1 0 -2.834474 -1.757741 -0.103209 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8509188 1.9379493 1.6875445 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8216900925 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691859042 A.U. after 11 cycles Convg = 0.5129D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001757986 -0.000636774 0.000788774 2 6 0.001338758 -0.000344425 -0.000694285 3 6 -0.001481565 0.000309737 -0.000454433 4 6 -0.000672388 0.000026203 0.001580280 5 6 -0.001213179 -0.001632408 -0.001401354 6 6 -0.001178535 -0.000174134 0.001082914 7 1 -0.000215730 0.000271889 -0.000074866 8 1 0.000489597 0.000285074 -0.000476245 9 1 0.000480244 -0.000022150 -0.000580624 10 1 -0.000131321 -0.000266976 -0.000216415 11 1 -0.000124604 0.000526540 -0.000760909 12 1 0.000394511 0.000838776 0.000243609 13 1 -0.000006181 0.000115466 0.000422871 14 1 -0.000139516 0.000202180 0.000493460 15 1 0.001320399 0.000340188 0.000199019 16 1 -0.000618475 0.000160815 -0.000151797 ------------------------------------------------------------------- Cartesian Forces: Max 0.001757986 RMS 0.000745053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001484561 RMS 0.000446920 Search for a local minimum. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -6.71D-04 DEPred=-7.61D-04 R= 8.82D-01 SS= 1.41D+00 RLast= 7.03D-01 DXNew= 2.8319D+00 2.1090D+00 Trust test= 8.82D-01 RLast= 7.03D-01 DXMaxT set to 2.11D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00131 0.00224 0.00813 0.01684 0.02035 Eigenvalues --- 0.02298 0.02474 0.02877 0.03215 0.03732 Eigenvalues --- 0.03846 0.05116 0.05460 0.06757 0.07685 Eigenvalues --- 0.08398 0.09095 0.09451 0.09686 0.12097 Eigenvalues --- 0.12332 0.13172 0.13332 0.14234 0.15992 Eigenvalues --- 0.16138 0.18713 0.25125 0.29709 0.30567 Eigenvalues --- 0.35358 0.35439 0.35629 0.35657 0.36508 Eigenvalues --- 0.36569 0.36615 0.36705 0.36809 0.36821 Eigenvalues --- 0.61202 0.62454 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-6.68347514D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24561 -0.24561 Iteration 1 RMS(Cart)= 0.05379736 RMS(Int)= 0.00152162 Iteration 2 RMS(Cart)= 0.00154334 RMS(Int)= 0.00064775 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00064774 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064774 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85729 -0.00052 0.00001 -0.00190 -0.00066 2.85662 R2 2.92684 0.00148 -0.00257 0.01294 0.01100 2.93783 R3 2.05425 0.00018 -0.00029 -0.00021 -0.00050 2.05375 R4 2.04901 -0.00066 0.00042 -0.00156 -0.00113 2.04787 R5 2.48892 -0.00145 0.00092 -0.00170 -0.00012 2.48881 R6 2.03697 -0.00033 0.00054 -0.00126 -0.00072 2.03626 R7 9.07136 0.00028 0.07836 0.10160 0.17892 9.25029 R8 2.02779 0.00024 -0.00014 0.00072 0.00058 2.02837 R9 2.03185 -0.00054 0.00080 -0.00232 -0.00152 2.03033 R10 2.48867 -0.00143 0.00123 -0.00198 0.00028 2.48895 R11 2.03215 -0.00052 0.00083 -0.00225 -0.00142 2.03073 R12 2.02886 0.00006 -0.00012 0.00005 -0.00007 2.02880 R13 2.84843 0.00077 -0.00034 0.00281 0.00249 2.85092 R14 2.03270 -0.00024 0.00043 -0.00108 -0.00065 2.03205 R15 2.04847 0.00006 -0.00027 -0.00037 -0.00065 2.04782 R16 2.05463 -0.00041 0.00058 -0.00059 -0.00001 2.05462 A1 1.95375 0.00024 -0.00268 0.01167 0.01027 1.96402 A2 1.89976 0.00014 -0.00319 -0.00223 -0.00615 1.89361 A3 1.92042 -0.00010 0.00183 0.00051 0.00221 1.92263 A4 1.89759 0.00008 -0.00010 -0.00779 -0.00796 1.88963 A5 1.90396 -0.00021 0.00320 0.00169 0.00415 1.90811 A6 1.88706 -0.00016 0.00108 -0.00451 -0.00325 1.88381 A7 2.18108 -0.00028 0.00203 0.00765 0.00967 2.19075 A8 2.01334 0.00014 -0.00109 -0.00341 -0.00456 2.00878 A9 2.08867 0.00015 -0.00095 -0.00429 -0.00526 2.08341 A10 0.97380 0.00046 -0.01038 0.00779 -0.00330 0.97050 A11 2.12941 -0.00021 -0.00022 -0.00648 -0.00551 2.12389 A12 2.12506 -0.00001 0.00119 0.00544 0.00594 2.13100 A13 2.34008 -0.00018 0.01721 0.01485 0.03157 2.37165 A14 1.46772 -0.00027 -0.00084 -0.01470 -0.01452 1.45320 A15 2.02872 0.00021 -0.00096 0.00103 -0.00044 2.02829 A16 0.63309 -0.00029 -0.02535 -0.03480 -0.05976 0.57333 A17 2.12145 -0.00094 0.01538 -0.00371 0.00903 2.13047 A18 1.91006 0.00079 0.00772 0.01759 0.02553 1.93559 A19 2.13998 -0.00073 -0.00055 -0.01210 -0.01089 2.12909 A20 2.11647 0.00054 0.00153 0.00846 0.00961 2.12608 A21 2.02671 0.00019 -0.00096 0.00373 0.00131 2.02802 A22 2.17975 0.00024 -0.00247 -0.00914 -0.01018 2.16956 A23 2.08398 0.00006 0.00201 0.00675 0.00807 2.09205 A24 2.01862 -0.00030 0.00049 0.00241 0.00216 2.02077 A25 1.93477 0.00047 -0.00181 0.01643 0.01390 1.94868 A26 1.91044 0.00021 -0.00038 -0.00729 -0.00719 1.90325 A27 1.89951 -0.00053 0.00227 -0.00285 -0.00079 1.89872 A28 1.92337 -0.00044 -0.00117 -0.01007 -0.01134 1.91203 A29 1.91406 0.00033 0.00010 0.00733 0.00790 1.92196 A30 1.88073 -0.00006 0.00114 -0.00406 -0.00300 1.87772 D1 2.27670 -0.00079 0.00898 -0.04573 -0.03711 2.23959 D2 -0.87961 -0.00063 0.00332 -0.04922 -0.04639 -0.92601 D3 -1.90838 -0.00044 0.00494 -0.04959 -0.04472 -1.95310 D4 1.21849 -0.00028 -0.00073 -0.05308 -0.05400 1.16448 D5 0.15654 -0.00061 0.00543 -0.05611 -0.05103 0.10550 D6 -2.99978 -0.00046 -0.00024 -0.05959 -0.06032 -3.06010 D7 -1.13324 0.00009 -0.03020 -0.01241 -0.04321 -1.17645 D8 3.02465 0.00020 -0.02727 -0.00563 -0.03318 2.99147 D9 0.97328 0.00046 -0.02972 0.00505 -0.02507 0.94821 D10 3.05058 -0.00029 -0.02440 -0.01178 -0.03664 3.01394 D11 0.92529 -0.00018 -0.02147 -0.00500 -0.02661 0.89867 D12 -1.12609 0.00008 -0.02393 0.00568 -0.01851 -1.14459 D13 0.99638 -0.00002 -0.02742 -0.00290 -0.03057 0.96581 D14 -1.12892 0.00009 -0.02449 0.00388 -0.02054 -1.14945 D15 3.10289 0.00035 -0.02694 0.01456 -0.01243 3.09047 D16 -0.98614 0.00008 0.00849 0.02376 0.03141 -0.95473 D17 3.12334 0.00008 -0.00947 0.00046 -0.00904 3.11429 D18 -0.01828 0.00019 -0.00626 0.00120 -0.00570 -0.02398 D19 2.17076 -0.00009 0.01438 0.02737 0.04104 2.21181 D20 -0.00294 -0.00008 -0.00357 0.00408 0.00059 -0.00235 D21 3.13863 0.00002 -0.00037 0.00481 0.00394 -3.14062 D22 -0.50994 -0.00019 -0.01854 -0.03729 -0.05572 -0.56566 D23 1.29527 -0.00036 -0.04255 -0.06407 -0.10698 1.18829 D24 -2.54676 -0.00014 -0.01786 -0.03820 -0.05522 -2.60197 D25 1.29692 -0.00003 -0.03404 -0.04724 -0.08174 1.21518 D26 3.10212 -0.00019 -0.05805 -0.07401 -0.13299 2.96913 D27 -0.73990 0.00002 -0.03336 -0.04815 -0.08124 -0.82113 D28 -2.87037 -0.00009 -0.02906 -0.05453 -0.08338 -2.95375 D29 -1.06517 -0.00025 -0.05306 -0.08130 -0.13463 -1.19980 D30 1.37599 -0.00004 -0.02838 -0.05544 -0.08287 1.29313 D31 1.69700 -0.00020 0.01233 0.01149 0.02325 1.72025 D32 -1.39837 -0.00034 0.01143 0.01094 0.02197 -1.37640 D33 -0.05282 0.00063 -0.00193 0.01662 0.01451 -0.03832 D34 3.13499 0.00049 -0.00284 0.01607 0.01323 -3.13496 D35 3.09768 0.00025 0.00373 0.00260 0.00542 3.10310 D36 0.00230 0.00011 0.00282 0.00205 0.00414 0.00645 D37 -1.88377 -0.00062 -0.01960 -0.04537 -0.06520 -1.94897 D38 0.23393 -0.00034 -0.02210 -0.05041 -0.07274 0.16118 D39 2.30154 -0.00048 -0.02135 -0.05701 -0.07851 2.22303 D40 1.21315 -0.00047 -0.01868 -0.04472 -0.06381 1.14934 D41 -2.95233 -0.00020 -0.02118 -0.04977 -0.07136 -3.02369 D42 -0.88472 -0.00033 -0.02043 -0.05636 -0.07712 -0.96184 Item Value Threshold Converged? Maximum Force 0.001485 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.155764 0.001800 NO RMS Displacement 0.054014 0.001200 NO Predicted change in Energy=-2.839832D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677893 0.833933 -0.506281 2 6 0 1.618641 0.176363 0.477441 3 6 0 2.391255 -0.859227 0.222178 4 6 0 -2.452192 -0.782437 -0.482484 5 6 0 -1.431555 -0.359699 0.234686 6 6 0 -0.764045 0.981363 0.055833 7 1 0 1.057256 1.826222 -0.735583 8 1 0 1.650432 0.631580 1.453586 9 1 0 -0.996558 -1.003191 0.978325 10 1 0 -1.348438 1.589459 -0.624625 11 1 0 -0.717121 1.505624 1.007187 12 1 0 0.646777 0.267044 -1.429346 13 1 0 3.056057 -1.262708 0.962015 14 1 0 2.395487 -1.346022 -0.735608 15 1 0 -2.909111 -0.170429 -1.238440 16 1 0 -2.874873 -1.759611 -0.344380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511659 0.000000 3 C 2.516556 1.317019 0.000000 4 C 3.522875 4.290971 4.895041 0.000000 5 C 2.534474 3.106443 3.855329 1.317095 0.000000 6 C 1.554635 2.550092 3.656687 2.500123 1.508644 7 H 1.086800 2.123349 3.147777 4.380113 3.451645 8 H 2.197239 1.077540 2.070674 4.751772 3.459335 9 H 2.895317 2.912301 3.474156 2.074022 1.075315 10 H 2.165836 3.466259 4.549555 2.619994 2.131793 11 H 2.165137 2.739224 3.983813 3.234936 2.141635 12 H 1.083688 2.142096 2.653153 3.406107 2.735192 13 H 3.493918 2.090910 1.073367 5.714722 4.634986 14 H 2.784766 2.095861 1.074403 4.886890 4.069466 15 H 3.796234 4.854384 5.540914 1.074614 2.095016 16 H 4.401684 4.961356 5.372503 1.073592 2.092424 6 7 8 9 10 6 C 0.000000 7 H 2.158069 0.000000 8 H 2.811719 2.563491 0.000000 9 H 2.200797 3.893739 3.147206 0.000000 10 H 1.083661 2.419862 3.772230 3.068404 0.000000 11 H 1.087256 2.507677 2.562915 2.524493 1.751685 12 H 2.169429 1.755231 3.074330 3.179768 2.525320 13 H 4.522190 4.051979 2.409513 4.060949 5.481958 14 H 4.003216 3.442963 3.042793 3.815897 4.758818 15 H 2.757367 4.468954 5.355339 3.043911 2.430982 16 H 3.482629 5.335998 5.424837 2.418633 3.691180 11 12 13 14 15 11 H 0.000000 12 H 3.054667 0.000000 13 H 4.680019 3.723356 0.000000 14 H 4.567006 2.478152 1.823518 0.000000 15 H 3.557641 3.587780 6.451225 5.456520 0.000000 16 H 4.140577 4.205532 6.093399 5.301019 1.823736 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623424 0.866148 -0.493425 2 6 0 1.665377 0.114011 0.302651 3 6 0 2.381714 -0.899044 -0.139074 4 6 0 -2.509343 -0.723389 -0.229245 5 6 0 -1.400916 -0.375828 0.391506 6 6 0 -0.735808 0.971269 0.253790 7 1 0 0.990010 1.872657 -0.676970 8 1 0 1.824911 0.477001 1.304588 9 1 0 -0.889978 -1.088231 1.014183 10 1 0 -1.387901 1.643655 -0.291181 11 1 0 -0.563027 1.405188 1.235618 12 1 0 0.469011 0.387064 -1.453119 13 1 0 3.124634 -1.373737 0.473179 14 1 0 2.259594 -1.295425 -1.130190 15 1 0 -3.044123 -0.041045 -0.864235 16 1 0 -2.929811 -1.706128 -0.129088 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0959494 1.8789038 1.6475793 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0854552821 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692187134 A.U. after 11 cycles Convg = 0.4255D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000298473 -0.000891008 0.001214729 2 6 0.000272896 0.000359324 0.000195614 3 6 -0.001351544 0.000334791 -0.000097338 4 6 0.000363460 -0.000020576 0.001216988 5 6 0.000542990 -0.000906160 -0.001571771 6 6 0.000691559 -0.000451116 -0.000267839 7 1 -0.000136591 0.000444989 -0.000235072 8 1 0.000110954 0.000222543 -0.000023191 9 1 0.000084842 -0.000134825 -0.000079523 10 1 -0.000077016 0.000465303 -0.000277982 11 1 -0.000004232 -0.000300793 -0.000313389 12 1 -0.000237408 0.000297163 0.000017867 13 1 -0.000180467 -0.000147384 0.000192511 14 1 -0.000380424 0.000288808 -0.000177551 15 1 0.000163137 0.000211255 -0.000139140 16 1 -0.000160629 0.000227687 0.000345085 ------------------------------------------------------------------- Cartesian Forces: Max 0.001571771 RMS 0.000502906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001034141 RMS 0.000335047 Search for a local minimum. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -3.28D-04 DEPred=-2.84D-04 R= 1.16D+00 SS= 1.41D+00 RLast= 4.20D-01 DXNew= 3.5469D+00 1.2612D+00 Trust test= 1.16D+00 RLast= 4.20D-01 DXMaxT set to 2.11D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00118 0.00225 0.00755 0.01645 0.01992 Eigenvalues --- 0.02268 0.02345 0.02800 0.03102 0.03654 Eigenvalues --- 0.03777 0.05119 0.05451 0.06861 0.07501 Eigenvalues --- 0.08555 0.09167 0.09291 0.09772 0.12081 Eigenvalues --- 0.12471 0.13308 0.13641 0.14218 0.16002 Eigenvalues --- 0.16131 0.18671 0.25709 0.29750 0.30526 Eigenvalues --- 0.35359 0.35432 0.35615 0.35703 0.36509 Eigenvalues --- 0.36574 0.36610 0.36745 0.36811 0.36847 Eigenvalues --- 0.61319 0.62175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-3.42918110D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18086 -0.08864 -0.09222 Iteration 1 RMS(Cart)= 0.03019236 RMS(Int)= 0.00060526 Iteration 2 RMS(Cart)= 0.00054676 RMS(Int)= 0.00038772 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00038772 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85662 -0.00060 -0.00012 -0.00465 -0.00415 2.85248 R2 2.93783 -0.00103 0.00103 -0.00379 -0.00242 2.93541 R3 2.05375 0.00041 -0.00020 0.00111 0.00090 2.05466 R4 2.04787 -0.00016 -0.00005 -0.00070 -0.00074 2.04713 R5 2.48881 -0.00071 0.00033 -0.00254 -0.00187 2.48694 R6 2.03626 0.00008 0.00007 0.00007 0.00014 2.03639 R7 9.25029 -0.00099 0.06178 -0.03323 0.02800 9.27829 R8 2.02837 0.00008 0.00005 0.00028 0.00033 2.02870 R9 2.03033 0.00003 0.00003 -0.00030 -0.00028 2.03005 R10 2.48895 -0.00048 0.00051 -0.00308 -0.00202 2.48693 R11 2.03073 0.00015 0.00005 0.00004 0.00009 2.03082 R12 2.02880 -0.00010 -0.00006 -0.00031 -0.00037 2.02842 R13 2.85092 0.00030 0.00032 0.00014 0.00051 2.85143 R14 2.03205 0.00006 0.00004 -0.00004 0.00000 2.03205 R15 2.04782 0.00048 -0.00022 0.00154 0.00132 2.04914 R16 2.05462 -0.00042 0.00022 -0.00167 -0.00145 2.05317 A1 1.96402 -0.00037 0.00085 -0.00325 -0.00144 1.96259 A2 1.89361 0.00009 -0.00231 0.00480 0.00200 1.89561 A3 1.92263 0.00055 0.00109 0.00247 0.00344 1.92607 A4 1.88963 0.00013 -0.00148 0.00056 -0.00100 1.88863 A5 1.90811 -0.00029 0.00195 -0.00380 -0.00233 1.90578 A6 1.88381 -0.00009 -0.00018 -0.00065 -0.00070 1.88311 A7 2.19075 -0.00058 0.00251 -0.00289 -0.00045 2.19030 A8 2.00878 0.00020 -0.00123 0.00101 -0.00023 2.00855 A9 2.08341 0.00038 -0.00131 0.00202 0.00072 2.08414 A10 0.97050 0.00030 -0.00450 0.01865 0.01364 0.98414 A11 2.12389 -0.00017 -0.00108 -0.00168 -0.00228 2.12162 A12 2.13100 -0.00017 0.00152 0.00010 0.00131 2.13231 A13 2.37165 -0.00028 0.01217 0.00228 0.01418 2.38584 A14 1.45320 -0.00032 -0.00294 -0.01683 -0.01914 1.43406 A15 2.02829 0.00035 -0.00044 0.00158 0.00095 2.02924 A16 0.57333 -0.00077 -0.02033 -0.01418 -0.03433 0.53900 A17 2.13047 -0.00008 0.00741 0.00265 0.00833 2.13880 A18 1.93559 0.00038 0.00752 0.00305 0.01070 1.94630 A19 2.12909 -0.00004 -0.00218 -0.00483 -0.00576 2.12333 A20 2.12608 0.00004 0.00231 0.00113 0.00312 2.12919 A21 2.02802 0.00000 -0.00013 0.00370 0.00264 2.03066 A22 2.16956 0.00011 -0.00277 -0.00331 -0.00554 2.16402 A23 2.09205 -0.00009 0.00221 0.00151 0.00345 2.09550 A24 2.02077 0.00000 0.00057 0.00204 0.00232 2.02309 A25 1.94868 0.00059 0.00184 0.00138 0.00288 1.95156 A26 1.90325 0.00010 -0.00144 0.00130 0.00001 1.90326 A27 1.89872 -0.00055 0.00071 -0.00380 -0.00309 1.89562 A28 1.91203 -0.00016 -0.00249 0.00438 0.00179 1.91382 A29 1.92196 -0.00007 0.00147 -0.00308 -0.00133 1.92063 A30 1.87772 0.00008 -0.00011 -0.00025 -0.00040 1.87732 D1 2.23959 -0.00034 -0.00334 -0.03701 -0.04057 2.19902 D2 -0.92601 -0.00029 -0.00715 -0.03072 -0.03818 -0.96419 D3 -1.95310 -0.00035 -0.00623 -0.03513 -0.04138 -1.99448 D4 1.16448 -0.00030 -0.01004 -0.02883 -0.03899 1.12549 D5 0.10550 -0.00010 -0.00719 -0.03164 -0.03905 0.06645 D6 -3.06010 -0.00005 -0.01100 -0.02535 -0.03666 -3.09676 D7 -1.17645 -0.00015 -0.01915 -0.00906 -0.02859 -1.20504 D8 2.99147 -0.00039 -0.01624 -0.01631 -0.03270 2.95877 D9 0.94821 -0.00023 -0.01569 -0.01460 -0.03049 0.91771 D10 3.01394 -0.00011 -0.01579 -0.01341 -0.02952 2.98441 D11 0.89867 -0.00035 -0.01288 -0.02066 -0.03364 0.86503 D12 -1.14459 -0.00020 -0.01233 -0.01895 -0.03143 -1.17602 D13 0.96581 0.00009 -0.01582 -0.01085 -0.02684 0.93897 D14 -1.14945 -0.00015 -0.01291 -0.01810 -0.03096 -1.18041 D15 3.09047 0.00000 -0.01236 -0.01639 -0.02875 3.06172 D16 -0.95473 -0.00010 0.00887 0.01631 0.02463 -0.93010 D17 3.11429 0.00009 -0.00519 0.00802 0.00275 3.11704 D18 -0.02398 -0.00005 -0.00338 0.01046 0.00668 -0.01729 D19 2.21181 -0.00015 0.01282 0.00979 0.02217 2.23397 D20 -0.00235 0.00004 -0.00123 0.00149 0.00028 -0.00207 D21 -3.14062 -0.00010 0.00057 0.00394 0.00422 -3.13640 D22 -0.56566 -0.00004 -0.01704 -0.01736 -0.03427 -0.59993 D23 1.18829 -0.00027 -0.03532 -0.03526 -0.07091 1.11738 D24 -2.60197 0.00020 -0.01669 -0.01975 -0.03599 -2.63797 D25 1.21518 0.00011 -0.02757 -0.00405 -0.03171 1.18346 D26 2.96913 -0.00013 -0.04585 -0.02195 -0.06836 2.90077 D27 -0.82113 0.00034 -0.02722 -0.00645 -0.03344 -0.85457 D28 -2.95375 0.00014 -0.02599 -0.01964 -0.04540 -2.99915 D29 -1.19980 -0.00010 -0.04427 -0.03753 -0.08204 -1.28184 D30 1.29313 0.00037 -0.02564 -0.02203 -0.04712 1.24600 D31 1.72025 0.00011 0.00884 0.01719 0.02579 1.74604 D32 -1.37640 -0.00025 0.00826 0.01053 0.01868 -1.35772 D33 -0.03832 0.00045 0.00190 0.01003 0.01188 -0.02643 D34 -3.13496 0.00010 0.00133 0.00336 0.00478 -3.13019 D35 3.10310 0.00011 0.00238 0.00844 0.01025 3.11335 D36 0.00645 -0.00025 0.00181 0.00177 0.00314 0.00959 D37 -1.94897 -0.00082 -0.01915 -0.01624 -0.03538 -1.98436 D38 0.16118 -0.00042 -0.02145 -0.01076 -0.03227 0.12891 D39 2.22303 -0.00047 -0.02221 -0.01025 -0.03248 2.19055 D40 1.14934 -0.00048 -0.01856 -0.00982 -0.02851 1.12083 D41 -3.02369 -0.00008 -0.02086 -0.00434 -0.02540 -3.04909 D42 -0.96184 -0.00013 -0.02162 -0.00384 -0.02560 -0.98745 Item Value Threshold Converged? Maximum Force 0.001034 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.101140 0.001800 NO RMS Displacement 0.030234 0.001200 NO Predicted change in Energy=-1.049644D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681175 0.832130 -0.509725 2 6 0 1.632770 0.198074 0.475630 3 6 0 2.386884 -0.854542 0.240586 4 6 0 -2.468541 -0.773105 -0.483934 5 6 0 -1.424152 -0.382118 0.214856 6 6 0 -0.759179 0.963131 0.056952 7 1 0 1.043667 1.828612 -0.750135 8 1 0 1.688162 0.685101 1.435310 9 1 0 -0.971924 -1.049223 0.926731 10 1 0 -1.346710 1.584357 -0.609921 11 1 0 -0.709320 1.468891 1.017254 12 1 0 0.651787 0.258106 -1.427962 13 1 0 3.059709 -1.240705 0.982665 14 1 0 2.370685 -1.370995 -0.701242 15 1 0 -2.934123 -0.131365 -1.209403 16 1 0 -2.900984 -1.748084 -0.363155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509465 0.000000 3 C 2.513419 1.316029 0.000000 4 C 3.535273 4.322581 4.909859 0.000000 5 C 2.536102 3.122403 3.840292 1.316027 0.000000 6 C 1.553352 2.545982 3.638044 2.495795 1.508913 7 H 1.087278 2.123251 3.159917 4.378972 3.450893 8 H 2.195177 1.077613 2.070285 4.805002 3.509268 9 H 2.887149 2.922957 3.433698 2.075110 1.075317 10 H 2.165226 3.460853 4.539969 2.613810 2.133841 11 H 2.161159 2.719140 3.948168 3.221020 2.140341 12 H 1.083294 2.142334 2.651905 3.419215 2.723648 13 H 3.490172 2.088857 1.073544 5.738563 4.629439 14 H 2.782963 2.095596 1.074256 4.880861 4.027146 15 H 3.806343 4.878973 5.562245 1.074663 2.090790 16 H 4.417109 5.004600 5.396709 1.073396 2.093082 6 7 8 9 10 6 C 0.000000 7 H 2.156548 0.000000 8 H 2.822525 2.549345 0.000000 9 H 2.202577 3.893125 3.215989 0.000000 10 H 1.084359 2.406912 3.768565 3.072053 0.000000 11 H 1.086489 2.515160 2.556759 2.533387 1.751370 12 H 2.166300 1.754853 3.074854 3.144857 2.534191 13 H 4.505302 4.060508 2.407231 4.036565 5.471182 14 H 3.977317 3.464224 3.042733 3.731872 4.749892 15 H 2.744441 4.458167 5.387637 3.042327 2.413080 16 H 3.480590 5.338800 5.496829 2.423528 3.685352 11 12 13 14 15 11 H 0.000000 12 H 3.049212 0.000000 13 H 4.642056 3.722317 0.000000 14 H 4.528202 2.477237 1.824081 0.000000 15 H 3.531086 3.613614 6.477794 5.471371 0.000000 16 H 4.130114 4.216728 6.131764 5.295942 1.825106 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627212 0.864846 -0.494940 2 6 0 1.680839 0.126433 0.294428 3 6 0 2.373759 -0.906498 -0.135513 4 6 0 -2.531036 -0.699446 -0.218149 5 6 0 -1.397386 -0.390758 0.374704 6 6 0 -0.726025 0.955887 0.262269 7 1 0 0.979855 1.875946 -0.683334 8 1 0 1.869178 0.516275 1.281242 9 1 0 -0.874446 -1.129574 0.955214 10 1 0 -1.378514 1.646161 -0.260813 11 1 0 -0.542648 1.364371 1.252204 12 1 0 0.467850 0.384071 -1.452533 13 1 0 3.125965 -1.371205 0.473363 14 1 0 2.225850 -1.327817 -1.112570 15 1 0 -3.069546 0.015613 -0.812790 16 1 0 -2.967719 -1.676618 -0.136774 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1898257 1.8714840 1.6416570 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1424321171 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692324571 A.U. after 11 cycles Convg = 0.2006D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067766 0.000012737 0.000242270 2 6 -0.000034233 0.000891589 0.000411190 3 6 -0.000028449 -0.000494855 0.000231089 4 6 -0.000354382 -0.000336270 0.000244688 5 6 0.001213241 0.000178884 -0.000977119 6 6 0.000677816 -0.000166478 -0.000071132 7 1 -0.000040566 0.000048754 -0.000085510 8 1 -0.000034262 0.000018064 -0.000033977 9 1 0.000059536 0.000069668 0.000022712 10 1 -0.000104190 -0.000130281 0.000069918 11 1 -0.000298472 0.000107492 0.000240008 12 1 0.000168691 0.000034889 -0.000226571 13 1 -0.000183853 -0.000350356 -0.000011196 14 1 -0.000502150 0.000196203 -0.000196671 15 1 -0.000428922 -0.000141766 -0.000056056 16 1 -0.000042037 0.000061727 0.000196357 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213241 RMS 0.000341852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000841757 RMS 0.000234710 Search for a local minimum. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 15 16 DE= -1.37D-04 DEPred=-1.05D-04 R= 1.31D+00 SS= 1.41D+00 RLast= 2.32D-01 DXNew= 3.5469D+00 6.9610D-01 Trust test= 1.31D+00 RLast= 2.32D-01 DXMaxT set to 2.11D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00122 0.00213 0.00633 0.01504 0.01771 Eigenvalues --- 0.02066 0.02311 0.02594 0.03056 0.03649 Eigenvalues --- 0.03692 0.05123 0.05477 0.06841 0.07597 Eigenvalues --- 0.08543 0.09040 0.09189 0.10242 0.12152 Eigenvalues --- 0.12554 0.13351 0.14076 0.14235 0.16018 Eigenvalues --- 0.16142 0.17841 0.26258 0.29896 0.30456 Eigenvalues --- 0.35355 0.35502 0.35663 0.36054 0.36510 Eigenvalues --- 0.36594 0.36636 0.36742 0.36812 0.36842 Eigenvalues --- 0.61308 0.64497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-2.09186119D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.81120 -0.83320 -0.05016 0.07216 Iteration 1 RMS(Cart)= 0.02938863 RMS(Int)= 0.00049623 Iteration 2 RMS(Cart)= 0.00061628 RMS(Int)= 0.00022087 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00022087 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85248 -0.00018 -0.00335 -0.00038 -0.00416 2.84832 R2 2.93541 -0.00033 -0.00145 0.00177 0.00033 2.93574 R3 2.05466 0.00005 0.00083 -0.00043 0.00040 2.05506 R4 2.04713 0.00017 -0.00070 0.00097 0.00026 2.04739 R5 2.48694 0.00039 -0.00179 0.00188 -0.00005 2.48689 R6 2.03639 -0.00002 -0.00003 -0.00017 -0.00020 2.03620 R7 9.27829 -0.00042 -0.00425 -0.04223 -0.04627 9.23202 R8 2.02870 0.00000 0.00030 -0.00004 0.00026 2.02896 R9 2.03005 0.00009 -0.00043 0.00028 -0.00014 2.02991 R10 2.48693 0.00084 -0.00201 0.00259 0.00030 2.48723 R11 2.03082 0.00014 -0.00014 0.00050 0.00036 2.03118 R12 2.02842 -0.00002 -0.00026 -0.00010 -0.00036 2.02806 R13 2.85143 0.00013 0.00046 0.00038 0.00096 2.85240 R14 2.03205 0.00000 -0.00011 -0.00006 -0.00017 2.03189 R15 2.04914 -0.00006 0.00117 -0.00082 0.00034 2.04949 R16 2.05317 0.00025 -0.00135 0.00144 0.00010 2.05326 A1 1.96259 -0.00058 -0.00061 -0.00478 -0.00547 1.95711 A2 1.89561 0.00014 0.00270 0.00267 0.00552 1.90113 A3 1.92607 0.00021 0.00220 -0.00202 0.00008 1.92615 A4 1.88863 0.00028 -0.00061 0.00231 0.00165 1.89028 A5 1.90578 0.00012 -0.00292 0.00270 -0.00010 1.90569 A6 1.88311 -0.00016 -0.00081 -0.00065 -0.00150 1.88161 A7 2.19030 -0.00046 -0.00117 -0.00084 -0.00210 2.18820 A8 2.00855 0.00018 0.00024 0.00041 0.00066 2.00921 A9 2.08414 0.00028 0.00098 0.00061 0.00161 2.08574 A10 0.98414 0.00035 0.01419 0.01838 0.03236 1.01650 A11 2.12162 -0.00015 -0.00166 0.00177 -0.00033 2.12128 A12 2.13231 -0.00018 0.00059 -0.00064 0.00030 2.13261 A13 2.38584 -0.00030 0.00576 -0.00437 0.00149 2.38733 A14 1.43406 -0.00040 -0.01496 -0.01493 -0.03017 1.40389 A15 2.02924 0.00033 0.00106 -0.00111 0.00004 2.02928 A16 0.53900 -0.00041 -0.01909 -0.00515 -0.02492 0.51408 A17 2.13880 0.00044 0.00204 0.00589 0.00827 2.14707 A18 1.94630 -0.00003 0.00585 -0.00091 0.00520 1.95149 A19 2.12333 0.00030 -0.00427 -0.00169 -0.00601 2.11732 A20 2.12919 -0.00008 0.00187 0.00199 0.00372 2.13292 A21 2.03066 -0.00022 0.00240 -0.00029 0.00228 2.03294 A22 2.16402 0.00000 -0.00354 0.00104 -0.00332 2.16070 A23 2.09550 0.00010 0.00203 0.00113 0.00351 2.09900 A24 2.02309 -0.00010 0.00169 -0.00186 0.00019 2.02328 A25 1.95156 0.00021 0.00256 0.00142 0.00445 1.95600 A26 1.90326 0.00018 0.00028 0.00160 0.00153 1.90479 A27 1.89562 0.00002 -0.00316 0.00417 0.00110 1.89672 A28 1.91382 -0.00027 0.00204 -0.00334 -0.00133 1.91249 A29 1.92063 -0.00011 -0.00128 -0.00304 -0.00458 1.91605 A30 1.87732 -0.00003 -0.00060 -0.00079 -0.00134 1.87598 D1 2.19902 -0.00032 -0.03473 -0.03373 -0.06835 2.13067 D2 -0.96419 -0.00022 -0.03093 -0.02366 -0.05441 -1.01861 D3 -1.99448 -0.00024 -0.03403 -0.03204 -0.06604 -2.06052 D4 1.12549 -0.00014 -0.03023 -0.02197 -0.05210 1.07340 D5 0.06645 -0.00023 -0.03215 -0.03241 -0.06449 0.00197 D6 -3.09676 -0.00013 -0.02834 -0.02234 -0.05055 3.13588 D7 -1.20504 -0.00008 -0.01337 0.00197 -0.01125 -1.21629 D8 2.95877 0.00000 -0.01778 0.00415 -0.01353 2.94524 D9 0.91771 -0.00007 -0.01545 0.00189 -0.01339 0.90432 D10 2.98441 -0.00008 -0.01597 0.00006 -0.01584 2.96858 D11 0.86503 0.00000 -0.02039 0.00224 -0.01812 0.84692 D12 -1.17602 -0.00007 -0.01806 -0.00003 -0.01798 -1.19400 D13 0.93897 -0.00011 -0.01305 -0.00194 -0.01492 0.92405 D14 -1.18041 -0.00003 -0.01746 0.00024 -0.01720 -1.19761 D15 3.06172 -0.00011 -0.01513 -0.00202 -0.01707 3.04465 D16 -0.93010 -0.00013 0.01680 0.00848 0.02579 -0.90430 D17 3.11704 0.00009 0.00521 0.00973 0.01497 3.13201 D18 -0.01729 -0.00013 0.00739 0.00687 0.01435 -0.00294 D19 2.23397 -0.00023 0.01285 -0.00198 0.01130 2.24528 D20 -0.00207 -0.00001 0.00126 -0.00073 0.00048 -0.00159 D21 -3.13640 -0.00023 0.00344 -0.00359 -0.00014 -3.13654 D22 -0.59993 0.00009 -0.02113 -0.00442 -0.02548 -0.62541 D23 1.11738 -0.00017 -0.04267 -0.01924 -0.06202 1.05536 D24 -2.63797 0.00005 -0.02274 -0.01197 -0.03485 -2.67281 D25 1.18346 0.00033 -0.01393 0.01757 0.00389 1.18736 D26 2.90077 0.00008 -0.03547 0.00275 -0.03264 2.86813 D27 -0.85457 0.00029 -0.01554 0.01002 -0.00547 -0.86004 D28 -2.99915 0.00024 -0.02646 -0.00330 -0.02961 -3.02876 D29 -1.28184 -0.00001 -0.04800 -0.01813 -0.06615 -1.34798 D30 1.24600 0.00020 -0.02807 -0.01085 -0.03897 1.20703 D31 1.74604 0.00040 0.01679 0.01893 0.03608 1.78211 D32 -1.35772 0.00013 0.01131 0.00879 0.02049 -1.33722 D33 -0.02643 0.00014 0.00989 0.00613 0.01611 -0.01033 D34 -3.13019 -0.00013 0.00442 -0.00402 0.00052 -3.12967 D35 3.11335 0.00010 0.00710 0.00823 0.01532 3.12867 D36 0.00959 -0.00017 0.00163 -0.00192 -0.00026 0.00933 D37 -1.98436 -0.00035 -0.02151 -0.00761 -0.02876 -2.01311 D38 0.12891 -0.00016 -0.01808 -0.00693 -0.02479 0.10412 D39 2.19055 -0.00043 -0.01835 -0.01174 -0.02995 2.16060 D40 1.12083 -0.00009 -0.01623 0.00221 -0.01372 1.10711 D41 -3.04909 0.00010 -0.01281 0.00288 -0.00976 -3.05884 D42 -0.98745 -0.00017 -0.01307 -0.00193 -0.01491 -1.00236 Item Value Threshold Converged? Maximum Force 0.000842 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.110398 0.001800 NO RMS Displacement 0.029412 0.001200 NO Predicted change in Energy=-8.672533D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688596 0.846971 -0.513870 2 6 0 1.645486 0.223935 0.470019 3 6 0 2.360473 -0.859869 0.255479 4 6 0 -2.467862 -0.776409 -0.484179 5 6 0 -1.406243 -0.401764 0.197696 6 6 0 -0.752436 0.951422 0.057054 7 1 0 1.033884 1.849556 -0.755182 8 1 0 1.731127 0.738112 1.413053 9 1 0 -0.939581 -1.079691 0.889620 10 1 0 -1.349541 1.577299 -0.597143 11 1 0 -0.708087 1.440888 1.026087 12 1 0 0.666773 0.273837 -1.433039 13 1 0 3.031583 -1.246320 0.999157 14 1 0 2.312265 -1.403347 -0.669816 15 1 0 -2.941220 -0.116354 -1.188148 16 1 0 -2.905313 -1.750001 -0.372280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507265 0.000000 3 C 2.510054 1.316004 0.000000 4 C 3.549574 4.339449 4.885374 0.000000 5 C 2.540476 3.127092 3.794910 1.316187 0.000000 6 C 1.553524 2.539646 3.606986 2.494198 1.509423 7 H 1.087488 2.125515 3.181549 4.385358 3.454075 8 H 2.193571 1.077508 2.071134 4.850235 3.552393 9 H 2.886654 2.925419 3.367612 2.077245 1.075229 10 H 2.166637 3.455519 4.520062 2.608322 2.133465 11 H 2.162158 2.707303 3.911953 3.208445 2.137527 12 H 1.083434 2.140560 2.646696 3.439373 2.722705 13 H 3.487220 2.088756 1.073680 5.715330 4.588018 14 H 2.779307 2.095678 1.074180 4.824638 3.947536 15 H 3.815523 4.889088 5.544801 1.074854 2.087624 16 H 4.436271 5.031467 5.377259 1.073204 2.095192 6 7 8 9 10 6 C 0.000000 7 H 2.158080 0.000000 8 H 2.837661 2.534304 0.000000 9 H 2.203091 3.896206 3.272777 0.000000 10 H 1.084541 2.404125 3.773015 3.072153 0.000000 11 H 1.086540 2.524756 2.567762 2.534863 1.750699 12 H 2.166483 1.754180 3.073863 3.131637 2.542293 13 H 4.476206 4.080803 2.408415 3.976167 5.451169 14 H 3.932641 3.496129 3.043338 3.620925 4.722113 15 H 2.735224 4.455751 5.415458 3.041660 2.398164 16 H 3.480933 5.349832 5.556500 2.430188 3.679934 11 12 13 14 15 11 H 0.000000 12 H 3.049516 0.000000 13 H 4.605099 3.717362 0.000000 14 H 4.481996 2.470445 1.824156 0.000000 15 H 3.509234 3.637284 6.460301 5.433610 0.000000 16 H 4.118860 4.240392 6.114022 5.237539 1.826398 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636583 0.877918 -0.495040 2 6 0 1.693863 0.138476 0.284211 3 6 0 2.340167 -0.929487 -0.132459 4 6 0 -2.538394 -0.683278 -0.209277 5 6 0 -1.385436 -0.400944 0.359340 6 6 0 -0.713374 0.947689 0.270587 7 1 0 0.978726 1.893943 -0.677416 8 1 0 1.918272 0.549593 1.254596 9 1 0 -0.853847 -1.155713 0.910569 10 1 0 -1.370925 1.649075 -0.231325 11 1 0 -0.527259 1.332250 1.269608 12 1 0 0.476678 0.404544 -1.456382 13 1 0 3.090292 -1.403472 0.472057 14 1 0 2.154249 -1.372261 -1.093318 15 1 0 -3.078757 0.055098 -0.773298 16 1 0 -2.987878 -1.655300 -0.139257 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1622034 1.8859704 1.6466677 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3055290688 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692446728 A.U. after 11 cycles Convg = 0.2070D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000681709 0.000358144 -0.000539738 2 6 0.000267407 0.000223070 0.000641021 3 6 0.000505770 -0.000491368 0.000659558 4 6 0.000229708 0.000209440 -0.000097636 5 6 0.000746331 0.000598221 -0.000494277 6 6 0.000286040 0.000042789 -0.000136796 7 1 -0.000047598 -0.000204427 0.000257882 8 1 0.000012546 -0.000089462 0.000008137 9 1 0.000035573 -0.000042336 -0.000129387 10 1 0.000030566 -0.000221233 0.000026323 11 1 -0.000028780 0.000289107 0.000182648 12 1 0.000028298 0.000018596 -0.000149773 13 1 -0.000070237 -0.000250314 -0.000156464 14 1 -0.000578866 0.000194884 -0.000218425 15 1 -0.000933992 -0.000528843 0.000061199 16 1 0.000198944 -0.000106268 0.000085728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000933992 RMS 0.000346825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000931186 RMS 0.000228537 Search for a local minimum. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 DE= -1.22D-04 DEPred=-8.67D-05 R= 1.41D+00 SS= 1.41D+00 RLast= 2.20D-01 DXNew= 3.5469D+00 6.6091D-01 Trust test= 1.41D+00 RLast= 2.20D-01 DXMaxT set to 2.11D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00134 0.00206 0.00491 0.01308 0.01688 Eigenvalues --- 0.02026 0.02320 0.02510 0.03081 0.03658 Eigenvalues --- 0.03808 0.05142 0.05507 0.06785 0.07766 Eigenvalues --- 0.08508 0.08903 0.09181 0.10241 0.12125 Eigenvalues --- 0.12457 0.13425 0.14267 0.14828 0.16055 Eigenvalues --- 0.16169 0.18280 0.26273 0.30441 0.30569 Eigenvalues --- 0.35400 0.35526 0.35661 0.36315 0.36510 Eigenvalues --- 0.36595 0.36711 0.36740 0.36828 0.36890 Eigenvalues --- 0.61246 0.64701 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.49226450D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.56521 -0.56339 -0.12346 0.09535 0.02629 Iteration 1 RMS(Cart)= 0.01876162 RMS(Int)= 0.00025973 Iteration 2 RMS(Cart)= 0.00020573 RMS(Int)= 0.00020445 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00020445 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84832 0.00062 -0.00228 0.00260 -0.00005 2.84826 R2 2.93574 -0.00039 -0.00088 -0.00126 -0.00214 2.93359 R3 2.05506 -0.00026 0.00032 -0.00095 -0.00063 2.05442 R4 2.04739 0.00012 0.00024 -0.00001 0.00023 2.04762 R5 2.48689 0.00026 -0.00012 -0.00020 -0.00046 2.48643 R6 2.03620 -0.00003 -0.00008 -0.00015 -0.00024 2.03596 R7 9.23202 -0.00013 -0.05625 0.00570 -0.05037 9.18165 R8 2.02896 -0.00006 0.00009 -0.00015 -0.00006 2.02890 R9 2.02991 0.00012 0.00002 0.00025 0.00027 2.03017 R10 2.48723 0.00055 0.00000 0.00003 -0.00020 2.48703 R11 2.03118 0.00005 0.00029 -0.00001 0.00028 2.03146 R12 2.02806 0.00002 -0.00018 0.00001 -0.00017 2.02789 R13 2.85240 0.00009 0.00028 0.00039 0.00079 2.85318 R14 2.03189 -0.00004 -0.00006 -0.00026 -0.00032 2.03157 R15 2.04949 -0.00016 0.00031 -0.00030 0.00000 2.04949 R16 2.05326 0.00029 -0.00001 0.00047 0.00046 2.05372 A1 1.95711 -0.00023 -0.00406 0.00102 -0.00345 1.95366 A2 1.90113 -0.00002 0.00421 -0.00148 0.00295 1.90408 A3 1.92615 0.00012 -0.00041 0.00065 0.00026 1.92640 A4 1.89028 0.00010 0.00191 -0.00088 0.00104 1.89133 A5 1.90569 0.00004 -0.00091 0.00009 -0.00059 1.90509 A6 1.88161 0.00000 -0.00057 0.00057 -0.00006 1.88156 A7 2.18820 -0.00013 -0.00258 -0.00127 -0.00376 2.18444 A8 2.00921 0.00014 0.00105 0.00155 0.00251 2.01172 A9 2.08574 -0.00001 0.00165 -0.00028 0.00128 2.08702 A10 1.01650 0.00016 0.01983 0.00237 0.02239 1.03889 A11 2.12128 -0.00002 0.00050 0.00205 0.00260 2.12388 A12 2.13261 -0.00028 -0.00068 -0.00269 -0.00315 2.12946 A13 2.38733 -0.00002 -0.00481 0.00018 -0.00481 2.38251 A14 1.40389 -0.00046 -0.01523 -0.00435 -0.02003 1.38387 A15 2.02928 0.00030 0.00018 0.00065 0.00056 2.02984 A16 0.51408 -0.00016 -0.00417 -0.00951 -0.01393 0.50015 A17 2.14707 0.00093 0.00194 0.01146 0.01398 2.16105 A18 1.95149 -0.00044 -0.00097 -0.00177 -0.00263 1.94887 A19 2.11732 0.00071 -0.00202 0.00216 -0.00012 2.11721 A20 2.13292 -0.00032 0.00078 0.00018 0.00095 2.13386 A21 2.03294 -0.00039 0.00124 -0.00234 -0.00083 2.03212 A22 2.16070 -0.00003 -0.00038 0.00118 0.00016 2.16086 A23 2.09900 -0.00002 0.00079 -0.00106 0.00000 2.09900 A24 2.02328 0.00005 -0.00020 -0.00009 -0.00002 2.02326 A25 1.95600 -0.00014 0.00102 0.00016 0.00161 1.95761 A26 1.90479 0.00012 0.00178 0.00040 0.00196 1.90674 A27 1.89672 -0.00002 0.00047 -0.00110 -0.00064 1.89608 A28 1.91249 -0.00007 0.00076 -0.00035 0.00035 1.91284 A29 1.91605 0.00015 -0.00356 0.00097 -0.00280 1.91324 A30 1.87598 -0.00003 -0.00051 -0.00009 -0.00055 1.87544 D1 2.13067 -0.00011 -0.03516 -0.00636 -0.04140 2.08927 D2 -1.01861 -0.00005 -0.02554 -0.00703 -0.03235 -1.05096 D3 -2.06052 -0.00014 -0.03249 -0.00781 -0.04031 -2.10083 D4 1.07340 -0.00009 -0.02287 -0.00849 -0.03126 1.04213 D5 0.00197 -0.00009 -0.03089 -0.00763 -0.03844 -0.03647 D6 3.13588 -0.00003 -0.02127 -0.00831 -0.02939 3.10649 D7 -1.21629 -0.00008 0.00208 0.00292 0.00513 -1.21116 D8 2.94524 0.00002 -0.00075 0.00298 0.00227 2.94751 D9 0.90432 0.00000 -0.00140 0.00348 0.00220 0.90652 D10 2.96858 0.00002 -0.00194 0.00472 0.00291 2.97149 D11 0.84692 0.00012 -0.00476 0.00479 0.00006 0.84697 D12 -1.19400 0.00010 -0.00541 0.00529 -0.00002 -1.19402 D13 0.92405 -0.00006 -0.00183 0.00449 0.00272 0.92677 D14 -1.19761 0.00004 -0.00466 0.00455 -0.00014 -1.19775 D15 3.04465 0.00002 -0.00530 0.00505 -0.00021 3.04445 D16 -0.90430 0.00007 0.00989 -0.00081 0.00977 -0.89454 D17 3.13201 0.00004 0.01058 -0.00110 0.00948 3.14150 D18 -0.00294 -0.00017 0.00949 -0.00188 0.00771 0.00477 D19 2.24528 0.00001 -0.00010 -0.00012 0.00036 2.24564 D20 -0.00159 -0.00002 0.00058 -0.00041 0.00007 -0.00152 D21 -3.13654 -0.00023 -0.00051 -0.00119 -0.00170 -3.13824 D22 -0.62541 0.00020 -0.00570 0.00664 0.00116 -0.62426 D23 1.05536 0.00001 -0.01762 -0.01281 -0.03036 1.02500 D24 -2.67281 0.00002 -0.01113 -0.00132 -0.01252 -2.68534 D25 1.18736 0.00033 0.01573 0.01189 0.02770 1.21506 D26 2.86813 0.00014 0.00382 -0.00755 -0.00381 2.86432 D27 -0.86004 0.00015 0.01030 0.00394 0.01402 -0.84602 D28 -3.02876 0.00026 -0.00357 0.00807 0.00474 -3.02402 D29 -1.34798 0.00007 -0.01548 -0.01137 -0.02677 -1.37476 D30 1.20703 0.00008 -0.00900 0.00012 -0.00894 1.19809 D31 1.78211 0.00048 0.01629 0.01676 0.03317 1.81528 D32 -1.33722 0.00043 0.00772 0.01531 0.02313 -1.31409 D33 -0.01033 -0.00020 0.00757 -0.00092 0.00676 -0.00357 D34 -3.12967 -0.00025 -0.00100 -0.00237 -0.00327 -3.13294 D35 3.12867 -0.00005 0.00762 0.00237 0.01011 3.13878 D36 0.00933 -0.00011 -0.00095 0.00092 0.00008 0.00941 D37 -2.01311 -0.00012 -0.00629 -0.01789 -0.02405 -2.03717 D38 0.10412 -0.00010 -0.00286 -0.01752 -0.02026 0.08386 D39 2.16060 -0.00010 -0.00515 -0.01726 -0.02237 2.13823 D40 1.10711 -0.00007 0.00196 -0.01651 -0.01442 1.09269 D41 -3.05884 -0.00005 0.00539 -0.01614 -0.01063 -3.06947 D42 -1.00236 -0.00005 0.00309 -0.01588 -0.01274 -1.01510 Item Value Threshold Converged? Maximum Force 0.000931 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.081678 0.001800 NO RMS Displacement 0.018755 0.001200 NO Predicted change in Energy=-4.619042D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694916 0.860773 -0.515456 2 6 0 1.649699 0.236594 0.469710 3 6 0 2.338044 -0.865618 0.263463 4 6 0 -2.462649 -0.782809 -0.480616 5 6 0 -1.390716 -0.410454 0.186002 6 6 0 -0.747659 0.948931 0.051216 7 1 0 1.033018 1.867121 -0.749665 8 1 0 1.751227 0.759606 1.406143 9 1 0 -0.912354 -1.091265 0.866754 10 1 0 -1.349926 1.573333 -0.599652 11 1 0 -0.709863 1.432792 1.023609 12 1 0 0.680323 0.292981 -1.438218 13 1 0 3.004393 -1.261744 1.006283 14 1 0 2.269043 -1.416366 -0.656363 15 1 0 -2.949675 -0.118494 -1.171356 16 1 0 -2.897917 -1.757119 -0.367347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507236 0.000000 3 C 2.507391 1.315762 0.000000 4 C 3.559886 4.342085 4.858720 0.000000 5 C 2.541244 3.121423 3.757236 1.316080 0.000000 6 C 1.552389 2.535722 3.585973 2.494585 1.509840 7 H 1.087154 2.127390 3.193335 4.394792 3.455041 8 H 2.195124 1.077383 2.071575 4.867818 3.567855 9 H 2.881713 2.912897 3.313603 2.077009 1.075062 10 H 2.167074 3.453716 4.504950 2.608395 2.134087 11 H 2.160863 2.702817 3.892331 3.200599 2.136048 12 H 1.083554 2.140807 2.643125 3.457252 2.724355 13 H 3.486323 2.090006 1.073646 5.685841 4.551322 14 H 2.771839 2.093778 1.074321 4.777153 3.887836 15 H 3.830432 4.896266 5.529636 1.075003 2.087586 16 H 4.447892 5.035510 5.348643 1.073112 2.095556 6 7 8 9 10 6 C 0.000000 7 H 2.157613 0.000000 8 H 2.848878 2.527830 0.000000 9 H 2.203321 3.892214 3.288058 0.000000 10 H 1.084543 2.405667 3.781867 3.072767 0.000000 11 H 1.086784 2.524039 2.580014 2.537019 1.750546 12 H 2.165136 1.753972 3.074892 3.125004 2.542519 13 H 4.458377 4.093833 2.411673 3.922937 5.438453 14 H 3.898177 3.509666 3.042518 3.542155 4.694513 15 H 2.735498 4.470160 5.432591 3.041522 2.397566 16 H 3.481595 5.360367 5.576173 2.430808 3.679966 11 12 13 14 15 11 H 0.000000 12 H 3.048340 0.000000 13 H 4.588738 3.714034 0.000000 14 H 4.451279 2.461137 1.824565 0.000000 15 H 3.498731 3.662979 6.442053 5.402287 0.000000 16 H 4.110702 4.260689 6.080256 5.186243 1.825980 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.644438 0.891001 -0.492010 2 6 0 1.698504 0.141227 0.281647 3 6 0 2.312731 -0.946056 -0.132804 4 6 0 -2.538068 -0.677670 -0.202676 5 6 0 -1.374125 -0.404571 0.347524 6 6 0 -0.705717 0.947152 0.272085 7 1 0 0.984735 1.909524 -0.661459 8 1 0 1.942712 0.555184 1.245886 9 1 0 -0.834497 -1.166657 0.880238 10 1 0 -1.366139 1.652565 -0.220326 11 1 0 -0.521270 1.319611 1.276252 12 1 0 0.486525 0.429157 -1.459404 13 1 0 3.057161 -1.436198 0.465779 14 1 0 2.101940 -1.390113 -1.088077 15 1 0 -3.088207 0.069316 -0.745805 16 1 0 -2.989533 -1.648886 -0.135686 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1126139 1.9027046 1.6533430 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4843818341 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692521549 A.U. after 10 cycles Convg = 0.4329D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000484674 0.000298953 -0.000689256 2 6 0.000117825 0.000100172 0.000495528 3 6 0.000712333 -0.000844928 0.000388766 4 6 -0.000031162 0.000436976 -0.000331527 5 6 0.000415458 0.000993669 -0.000130971 6 6 -0.000234458 0.000010141 0.000364065 7 1 0.000068149 -0.000115036 0.000273474 8 1 -0.000049935 0.000016253 -0.000032428 9 1 0.000181062 -0.000078442 -0.000194368 10 1 0.000065182 -0.000268196 -0.000056754 11 1 -0.000047903 0.000316281 0.000084773 12 1 0.000137297 -0.000007735 -0.000051338 13 1 -0.000001602 -0.000076848 -0.000142442 14 1 -0.000373707 0.000085822 -0.000083373 15 1 -0.000856096 -0.000589990 0.000102821 16 1 0.000382231 -0.000277089 0.000003031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993669 RMS 0.000353145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000935621 RMS 0.000227492 Search for a local minimum. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 DE= -7.48D-05 DEPred=-4.62D-05 R= 1.62D+00 SS= 1.41D+00 RLast= 1.36D-01 DXNew= 3.5469D+00 4.0905D-01 Trust test= 1.62D+00 RLast= 1.36D-01 DXMaxT set to 2.11D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00140 0.00188 0.00341 0.01194 0.01672 Eigenvalues --- 0.02047 0.02346 0.02450 0.03101 0.03636 Eigenvalues --- 0.03859 0.05154 0.05514 0.06714 0.07796 Eigenvalues --- 0.08461 0.08934 0.09319 0.10299 0.12017 Eigenvalues --- 0.12361 0.13300 0.13876 0.14795 0.16038 Eigenvalues --- 0.16168 0.19450 0.27101 0.30136 0.30763 Eigenvalues --- 0.35397 0.35505 0.35668 0.36187 0.36513 Eigenvalues --- 0.36595 0.36632 0.36736 0.36819 0.36940 Eigenvalues --- 0.61217 0.64599 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.40327798D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.61569 -1.92628 -0.07339 0.46082 -0.07685 Iteration 1 RMS(Cart)= 0.02431959 RMS(Int)= 0.00026363 Iteration 2 RMS(Cart)= 0.00025867 RMS(Int)= 0.00016024 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00016024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84826 0.00050 0.00274 -0.00067 0.00221 2.85048 R2 2.93359 0.00016 -0.00179 0.00088 -0.00086 2.93273 R3 2.05442 -0.00014 -0.00153 0.00095 -0.00058 2.05385 R4 2.04762 0.00005 0.00048 -0.00041 0.00007 2.04769 R5 2.48643 0.00053 -0.00002 0.00082 0.00081 2.48724 R6 2.03596 -0.00003 -0.00043 0.00018 -0.00025 2.03571 R7 9.18165 0.00012 -0.06401 -0.00954 -0.07368 9.10797 R8 2.02890 -0.00007 -0.00027 -0.00010 -0.00037 2.02853 R9 2.03017 0.00005 0.00046 -0.00003 0.00043 2.03060 R10 2.48703 0.00053 0.00038 0.00003 0.00058 2.48761 R11 2.03146 -0.00004 0.00020 -0.00010 0.00010 2.03156 R12 2.02789 0.00010 -0.00003 0.00031 0.00028 2.02817 R13 2.85318 -0.00013 0.00097 -0.00126 -0.00023 2.85296 R14 2.03157 0.00001 -0.00051 0.00035 -0.00016 2.03142 R15 2.04949 -0.00016 -0.00066 0.00058 -0.00008 2.04941 R16 2.05372 0.00021 0.00127 -0.00063 0.00064 2.05437 A1 1.95366 -0.00003 -0.00254 0.00012 -0.00264 1.95102 A2 1.90408 -0.00007 0.00181 -0.00005 0.00174 1.90582 A3 1.92640 -0.00009 -0.00076 -0.00142 -0.00202 1.92438 A4 1.89133 0.00005 0.00094 0.00080 0.00182 1.89314 A5 1.90509 0.00011 0.00029 0.00009 0.00041 1.90550 A6 1.88156 0.00004 0.00039 0.00052 0.00089 1.88245 A7 2.18444 0.00006 -0.00451 -0.00048 -0.00471 2.17973 A8 2.01172 -0.00008 0.00358 -0.00167 0.00178 2.01350 A9 2.08702 0.00003 0.00088 0.00215 0.00290 2.08993 A10 1.03889 0.00006 0.02063 0.00442 0.02529 1.06418 A11 2.12388 -0.00003 0.00475 -0.00124 0.00409 2.12797 A12 2.12946 -0.00014 -0.00523 0.00071 -0.00464 2.12481 A13 2.38251 0.00008 -0.01126 0.00140 -0.01013 2.37239 A14 1.38387 -0.00030 -0.01676 -0.00500 -0.02184 1.36203 A15 2.02984 0.00017 0.00050 0.00052 0.00056 2.03040 A16 0.50015 0.00013 -0.00618 -0.00394 -0.00952 0.49063 A17 2.16105 0.00094 0.01752 0.00855 0.02618 2.18723 A18 1.94887 -0.00068 -0.00800 -0.00681 -0.01478 1.93409 A19 2.11721 0.00070 0.00305 0.00169 0.00459 2.12180 A20 2.13386 -0.00043 -0.00009 -0.00103 -0.00113 2.13273 A21 2.03212 -0.00026 -0.00296 -0.00065 -0.00346 2.02866 A22 2.16086 -0.00001 0.00263 0.00132 0.00408 2.16494 A23 2.09900 0.00003 -0.00180 -0.00015 -0.00198 2.09702 A24 2.02326 -0.00002 -0.00081 -0.00122 -0.00207 2.02119 A25 1.95761 -0.00033 0.00117 -0.00205 -0.00080 1.95681 A26 1.90674 0.00005 0.00213 -0.00091 0.00137 1.90811 A27 1.89608 0.00012 -0.00025 0.00055 0.00011 1.89618 A28 1.91284 0.00002 -0.00058 0.00099 0.00031 1.91316 A29 1.91324 0.00020 -0.00199 0.00083 -0.00110 1.91214 A30 1.87544 -0.00004 -0.00054 0.00069 0.00015 1.87559 D1 2.08927 -0.00004 -0.03293 -0.00806 -0.04100 2.04827 D2 -1.05096 -0.00001 -0.02427 -0.00959 -0.03384 -1.08480 D3 -2.10083 -0.00004 -0.03217 -0.00702 -0.03925 -2.14008 D4 1.04213 -0.00001 -0.02351 -0.00855 -0.03209 1.01004 D5 -0.03647 -0.00010 -0.03100 -0.00726 -0.03831 -0.07478 D6 3.10649 -0.00007 -0.02235 -0.00879 -0.03115 3.07534 D7 -1.21116 -0.00002 0.01944 -0.00029 0.01901 -1.19215 D8 2.94751 0.00013 0.01788 0.00044 0.01819 2.96570 D9 0.90652 0.00009 0.01750 -0.00019 0.01718 0.92370 D10 2.97149 0.00005 0.01815 -0.00083 0.01729 2.98878 D11 0.84697 0.00020 0.01659 -0.00010 0.01647 0.86344 D12 -1.19402 0.00016 0.01621 -0.00073 0.01547 -1.17855 D13 0.92677 -0.00009 0.01699 -0.00195 0.01498 0.94174 D14 -1.19775 0.00007 0.01543 -0.00122 0.01416 -1.18359 D15 3.04445 0.00003 0.01505 -0.00185 0.01315 3.05760 D16 -0.89454 0.00012 0.00073 0.00237 0.00325 -0.89128 D17 3.14150 0.00000 0.00892 -0.00105 0.00785 -3.13384 D18 0.00477 -0.00014 0.00500 -0.00151 0.00341 0.00818 D19 2.24564 0.00009 -0.00829 0.00395 -0.00420 2.24144 D20 -0.00152 -0.00004 -0.00009 0.00054 0.00039 -0.00112 D21 -3.13824 -0.00017 -0.00402 0.00007 -0.00405 3.14090 D22 -0.62426 0.00025 0.01866 0.00329 0.02212 -0.60214 D23 1.02500 0.00015 -0.01078 -0.01040 -0.02094 1.00407 D24 -2.68534 -0.00003 0.00017 -0.00925 -0.00903 -2.69437 D25 1.21506 0.00024 0.04945 0.00512 0.05435 1.26941 D26 2.86432 0.00013 0.02001 -0.00857 0.01130 2.87562 D27 -0.84602 -0.00004 0.03095 -0.00742 0.02320 -0.82282 D28 -3.02402 0.00019 0.02788 0.00092 0.02894 -2.99508 D29 -1.37476 0.00009 -0.00156 -0.01277 -0.01412 -1.38887 D30 1.19809 -0.00008 0.00939 -0.01162 -0.00221 1.19588 D31 1.81528 0.00047 0.03427 0.01296 0.04705 1.86233 D32 -1.31409 0.00056 0.02553 0.01878 0.04406 -1.27003 D33 -0.00357 -0.00030 0.00248 -0.00135 0.00106 -0.00250 D34 -3.13294 -0.00021 -0.00626 0.00448 -0.00193 -3.13486 D35 3.13878 -0.00011 0.00806 -0.00541 0.00278 3.14156 D36 0.00941 -0.00003 -0.00068 0.00041 -0.00020 0.00920 D37 -2.03717 0.00010 -0.02136 -0.00783 -0.02947 -2.06664 D38 0.08386 -0.00005 -0.01824 -0.00966 -0.02805 0.05581 D39 2.13823 0.00003 -0.02041 -0.00774 -0.02833 2.10990 D40 1.09269 0.00001 -0.01299 -0.01341 -0.02661 1.06608 D41 -3.06947 -0.00013 -0.00987 -0.01524 -0.02518 -3.09465 D42 -1.01510 -0.00005 -0.01205 -0.01333 -0.02546 -1.04056 Item Value Threshold Converged? Maximum Force 0.000936 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.099029 0.001800 NO RMS Displacement 0.024302 0.001200 NO Predicted change in Energy=-3.523955D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702956 0.880164 -0.514744 2 6 0 1.650152 0.244691 0.472315 3 6 0 2.308765 -0.876567 0.268926 4 6 0 -2.452896 -0.793812 -0.472376 5 6 0 -1.371782 -0.412858 0.174878 6 6 0 -0.744159 0.953685 0.041089 7 1 0 1.039487 1.890178 -0.733517 8 1 0 1.766064 0.770940 1.405106 9 1 0 -0.874088 -1.093111 0.842064 10 1 0 -1.349631 1.569794 -0.614620 11 1 0 -0.718720 1.439244 1.013418 12 1 0 0.699501 0.322527 -1.443830 13 1 0 2.966997 -1.290483 1.008993 14 1 0 2.216639 -1.427817 -0.648838 15 1 0 -2.965104 -0.134453 -1.149598 16 1 0 -2.874275 -1.773858 -0.354759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508407 0.000000 3 C 2.505766 1.316191 0.000000 4 C 3.572589 4.336581 4.819730 0.000000 5 C 2.540083 3.106916 3.710835 1.316386 0.000000 6 C 1.551933 2.534039 3.566802 2.497434 1.509719 7 H 1.086850 2.129453 3.204814 4.412338 3.455918 8 H 2.197260 1.077252 2.073574 4.875757 3.572242 9 H 2.867370 2.880663 3.241286 2.076046 1.074979 10 H 2.167644 3.454855 4.488786 2.612291 2.134176 11 H 2.160790 2.707638 3.883673 3.193977 2.135397 12 H 1.083593 2.140422 2.638388 3.482463 2.729693 13 H 3.487028 2.092574 1.073451 5.640601 4.504551 14 H 2.763330 2.091692 1.074549 4.715682 3.819086 15 H 3.858387 4.906622 5.511500 1.075054 2.090555 16 H 4.457130 5.022851 5.296982 1.073259 2.095310 6 7 8 9 10 6 C 0.000000 7 H 2.158338 0.000000 8 H 2.862718 2.520777 0.000000 9 H 2.201776 3.878690 3.280564 0.000000 10 H 1.084500 2.413434 3.798028 3.072317 0.000000 11 H 1.087123 2.519209 2.602730 2.542896 1.750885 12 H 2.165064 1.754327 3.074910 3.115370 2.538151 13 H 4.443626 4.107097 2.418391 3.849774 5.426839 14 H 3.861849 3.521640 3.042407 3.447813 4.658876 15 H 2.744882 4.506550 5.452540 3.042711 2.408404 16 H 3.483330 5.374583 5.577264 2.428282 3.684030 11 12 13 14 15 11 H 0.000000 12 H 3.049013 0.000000 13 H 4.586496 3.709405 0.000000 14 H 4.427129 2.448963 1.824912 0.000000 15 H 3.493050 3.704691 6.417612 5.364141 0.000000 16 H 4.103943 4.284015 6.017801 5.111129 1.824190 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654590 0.908822 -0.486938 2 6 0 1.699653 0.139749 0.282257 3 6 0 2.278610 -0.966521 -0.134077 4 6 0 -2.532180 -0.679267 -0.193913 5 6 0 -1.359015 -0.403059 0.335487 6 6 0 -0.700087 0.953642 0.268931 7 1 0 0.999352 1.928640 -0.636446 8 1 0 1.961692 0.551301 1.242691 9 1 0 -0.803952 -1.168281 0.847269 10 1 0 -1.362915 1.656540 -0.223750 11 1 0 -0.523940 1.322473 1.276290 12 1 0 0.503108 0.462859 -1.462818 13 1 0 3.013284 -1.479748 0.456812 14 1 0 2.041130 -1.405235 -1.085806 15 1 0 -3.103816 0.066736 -0.715884 16 1 0 -2.973373 -1.655483 -0.128844 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0169862 1.9276679 1.6628960 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6803519037 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692608795 A.U. after 11 cycles Convg = 0.1584D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052665 -0.000058722 -0.000274591 2 6 0.000107879 -0.000201826 0.000034884 3 6 0.000127380 -0.000524842 0.000097243 4 6 -0.000077110 0.000455229 -0.000288532 5 6 -0.000133665 0.000708252 -0.000143578 6 6 -0.000650617 0.000040496 0.000477854 7 1 0.000038646 -0.000064185 0.000189419 8 1 0.000032706 -0.000008084 -0.000031900 9 1 0.000145443 -0.000068237 -0.000184032 10 1 0.000108501 -0.000141290 -0.000074207 11 1 -0.000000799 0.000196533 -0.000058880 12 1 0.000019349 0.000053754 -0.000051745 13 1 0.000105971 0.000166123 0.000006666 14 1 -0.000000622 0.000016510 0.000056542 15 1 -0.000403330 -0.000285010 0.000157246 16 1 0.000527602 -0.000284702 0.000087611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708252 RMS 0.000241214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000701624 RMS 0.000174180 Search for a local minimum. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 DE= -8.72D-05 DEPred=-3.52D-05 R= 2.48D+00 SS= 1.41D+00 RLast= 1.80D-01 DXNew= 3.5469D+00 5.4032D-01 Trust test= 2.48D+00 RLast= 1.80D-01 DXMaxT set to 2.11D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00140 0.00191 0.00267 0.01144 0.01655 Eigenvalues --- 0.02027 0.02357 0.02395 0.03163 0.03593 Eigenvalues --- 0.03874 0.05157 0.05509 0.06609 0.07610 Eigenvalues --- 0.08188 0.08998 0.09327 0.10271 0.11617 Eigenvalues --- 0.12313 0.12735 0.13752 0.14997 0.16041 Eigenvalues --- 0.16182 0.19281 0.26950 0.30006 0.30964 Eigenvalues --- 0.35396 0.35500 0.35669 0.36031 0.36513 Eigenvalues --- 0.36595 0.36629 0.36749 0.36814 0.36904 Eigenvalues --- 0.61202 0.64683 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-8.38277135D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.20223 -1.99663 0.48799 0.60931 -0.30290 Iteration 1 RMS(Cart)= 0.01446839 RMS(Int)= 0.00018909 Iteration 2 RMS(Cart)= 0.00013603 RMS(Int)= 0.00014390 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014390 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85048 0.00018 0.00272 -0.00037 0.00237 2.85285 R2 2.93273 0.00044 -0.00017 0.00143 0.00116 2.93389 R3 2.05385 -0.00009 -0.00004 -0.00034 -0.00038 2.05347 R4 2.04769 0.00002 -0.00040 0.00047 0.00007 2.04776 R5 2.48724 0.00004 0.00079 -0.00043 0.00031 2.48755 R6 2.03571 -0.00003 -0.00001 -0.00016 -0.00017 2.03554 R7 9.10797 0.00015 -0.02591 0.00436 -0.02148 9.08649 R8 2.02853 0.00001 -0.00037 0.00025 -0.00012 2.02840 R9 2.03060 -0.00006 0.00027 -0.00025 0.00002 2.03062 R10 2.48761 -0.00008 0.00015 -0.00033 -0.00020 2.48741 R11 2.03156 -0.00008 -0.00019 0.00001 -0.00018 2.03138 R12 2.02817 0.00006 0.00047 -0.00009 0.00038 2.02855 R13 2.85296 -0.00021 -0.00104 -0.00061 -0.00170 2.85125 R14 2.03142 0.00000 0.00012 -0.00017 -0.00005 2.03137 R15 2.04941 -0.00010 0.00020 -0.00040 -0.00020 2.04921 R16 2.05437 0.00004 -0.00006 0.00028 0.00021 2.05458 A1 1.95102 0.00026 0.00081 0.00101 0.00203 1.95305 A2 1.90582 -0.00012 -0.00134 -0.00050 -0.00194 1.90388 A3 1.92438 -0.00010 -0.00161 0.00144 -0.00021 1.92417 A4 1.89314 -0.00008 0.00055 -0.00072 -0.00018 1.89296 A5 1.90550 -0.00003 0.00029 -0.00025 -0.00006 1.90544 A6 1.88245 0.00006 0.00136 -0.00108 0.00030 1.88275 A7 2.17973 0.00026 -0.00217 0.00158 -0.00078 2.17895 A8 2.01350 -0.00012 -0.00012 0.00028 0.00030 2.01380 A9 2.08993 -0.00015 0.00220 -0.00185 0.00050 2.09042 A10 1.06418 -0.00008 0.00683 0.00047 0.00707 1.07125 A11 2.12797 -0.00004 0.00227 -0.00168 0.00016 2.12813 A12 2.12481 0.00003 -0.00277 0.00106 -0.00176 2.12306 A13 2.37239 0.00018 -0.00451 0.00230 -0.00185 2.37054 A14 1.36203 -0.00001 -0.00690 0.00022 -0.00638 1.35564 A15 2.03040 0.00001 0.00051 0.00062 0.00159 2.03200 A16 0.49063 0.00025 -0.00315 -0.00382 -0.00671 0.48392 A17 2.18723 0.00057 0.02036 0.00484 0.02493 2.21216 A18 1.93409 -0.00070 -0.01404 -0.00294 -0.01694 1.91715 A19 2.12180 0.00038 0.00571 -0.00030 0.00565 2.12745 A20 2.13273 -0.00046 -0.00231 -0.00183 -0.00432 2.12841 A21 2.02866 0.00008 -0.00340 0.00212 -0.00134 2.02732 A22 2.16494 0.00012 0.00411 0.00161 0.00571 2.17065 A23 2.09702 -0.00005 -0.00241 -0.00059 -0.00296 2.09406 A24 2.02119 -0.00007 -0.00183 -0.00100 -0.00279 2.01840 A25 1.95681 -0.00035 -0.00272 -0.00152 -0.00438 1.95243 A26 1.90811 -0.00003 -0.00038 0.00031 -0.00006 1.90805 A27 1.89618 0.00012 -0.00064 0.00119 0.00061 1.89680 A28 1.91316 0.00013 0.00104 0.00000 0.00107 1.91422 A29 1.91214 0.00018 0.00190 0.00025 0.00222 1.91436 A30 1.87559 -0.00004 0.00091 -0.00016 0.00074 1.87633 D1 2.04827 0.00003 -0.00775 -0.00301 -0.01084 2.03743 D2 -1.08480 0.00004 -0.00988 -0.00311 -0.01312 -1.09792 D3 -2.14008 0.00002 -0.00747 -0.00361 -0.01106 -2.15114 D4 1.01004 0.00002 -0.00959 -0.00371 -0.01335 0.99669 D5 -0.07478 -0.00004 -0.00759 -0.00438 -0.01199 -0.08677 D6 3.07534 -0.00003 -0.00971 -0.00448 -0.01428 3.06106 D7 -1.19215 -0.00001 0.01357 -0.00195 0.01158 -1.18058 D8 2.96570 0.00008 0.01430 -0.00116 0.01316 2.97886 D9 0.92370 0.00007 0.01378 -0.00181 0.01197 0.93567 D10 2.98878 0.00003 0.01438 -0.00148 0.01284 3.00162 D11 0.86344 0.00011 0.01512 -0.00068 0.01443 0.87787 D12 -1.17855 0.00011 0.01459 -0.00133 0.01323 -1.16532 D13 0.94174 0.00002 0.01229 0.00036 0.01262 0.95436 D14 -1.18359 0.00010 0.01302 0.00116 0.01420 -1.16939 D15 3.05760 0.00010 0.01250 0.00051 0.01301 3.07060 D16 -0.89128 0.00015 -0.00429 0.00114 -0.00364 -0.89493 D17 -3.13384 -0.00005 -0.00185 -0.00214 -0.00393 -3.13777 D18 0.00818 -0.00001 -0.00441 0.00083 -0.00357 0.00461 D19 2.24144 0.00014 -0.00209 0.00126 -0.00126 2.24017 D20 -0.00112 -0.00005 0.00035 -0.00202 -0.00155 -0.00267 D21 3.14090 -0.00001 -0.00220 0.00094 -0.00119 3.13971 D22 -0.60214 0.00020 0.02310 0.00203 0.02506 -0.57708 D23 1.00407 0.00016 -0.00353 -0.01003 -0.01369 0.99037 D24 -2.69437 0.00002 -0.00113 -0.00204 -0.00333 -2.69769 D25 1.26941 0.00002 0.03254 -0.00060 0.03218 1.30160 D26 2.87562 -0.00001 0.00591 -0.01265 -0.00657 2.86905 D27 -0.82282 -0.00016 0.00830 -0.00467 0.00380 -0.81902 D28 -2.99508 0.00007 0.02635 0.00114 0.02740 -2.96768 D29 -1.38887 0.00003 -0.00029 -0.01091 -0.01135 -1.40023 D30 1.19588 -0.00011 0.00211 -0.00293 -0.00098 1.19489 D31 1.86233 0.00033 0.02698 0.00977 0.03677 1.89910 D32 -1.27003 0.00044 0.03397 0.00705 0.04105 -1.22898 D33 -0.00250 -0.00022 -0.00543 -0.00074 -0.00618 -0.00868 D34 -3.13486 -0.00011 0.00157 -0.00346 -0.00190 -3.13676 D35 3.14156 -0.00009 -0.00628 0.00185 -0.00437 3.13719 D36 0.00920 0.00001 0.00072 -0.00086 -0.00009 0.00911 D37 -2.06664 0.00014 -0.01823 -0.00630 -0.02448 -2.09112 D38 0.05581 -0.00003 -0.01981 -0.00692 -0.02673 0.02908 D39 2.10990 0.00010 -0.01694 -0.00697 -0.02390 2.08601 D40 1.06608 0.00004 -0.02496 -0.00369 -0.02860 1.03749 D41 -3.09465 -0.00013 -0.02654 -0.00431 -0.03085 -3.12550 D42 -1.04056 0.00000 -0.02367 -0.00436 -0.02801 -1.06857 Item Value Threshold Converged? Maximum Force 0.000702 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.046941 0.001800 NO RMS Displacement 0.014472 0.001200 NO Predicted change in Energy=-1.356253D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706893 0.887331 -0.512277 2 6 0 1.648543 0.243282 0.476447 3 6 0 2.298200 -0.883237 0.272282 4 6 0 -2.452423 -0.797650 -0.465684 5 6 0 -1.364151 -0.410169 0.165285 6 6 0 -0.744924 0.959363 0.033101 7 1 0 1.046919 1.898274 -0.720075 8 1 0 1.769286 0.768930 1.408861 9 1 0 -0.849474 -1.092522 0.817224 10 1 0 -1.347489 1.570064 -0.630125 11 1 0 -0.728383 1.449035 1.003683 12 1 0 0.709508 0.337072 -1.445797 13 1 0 2.955086 -1.301692 1.010898 14 1 0 2.198677 -1.432999 -0.645613 15 1 0 -2.988692 -0.142400 -1.127951 16 1 0 -2.857669 -1.784417 -0.345752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509662 0.000000 3 C 2.506533 1.316353 0.000000 4 C 3.580867 4.334637 4.808362 0.000000 5 C 2.536103 3.098410 3.694328 1.316282 0.000000 6 C 1.552546 2.537324 3.565528 2.500286 1.508818 7 H 1.086648 2.128994 3.207380 4.424717 3.453409 8 H 2.198515 1.077162 2.073938 4.877593 3.571439 9 H 2.847748 2.853172 3.201346 2.074186 1.074952 10 H 2.168063 3.458477 4.485987 2.618013 2.134076 11 H 2.161866 2.716909 3.890328 3.190446 2.136294 12 H 1.083629 2.141403 2.639109 3.499432 2.730204 13 H 3.488016 2.092758 1.073385 5.628099 4.490621 14 H 2.761726 2.090834 1.074558 4.697741 3.794401 15 H 3.885454 4.922073 5.519124 1.074958 2.093632 16 H 4.457810 5.009344 5.270397 1.073460 2.092920 6 7 8 9 10 6 C 0.000000 7 H 2.158595 0.000000 8 H 2.872322 2.515870 0.000000 9 H 2.199093 3.860629 3.266946 0.000000 10 H 1.084393 2.418471 3.809667 3.071189 0.000000 11 H 1.087236 2.514927 2.620126 2.551262 1.751362 12 H 2.165584 1.754386 3.075500 3.097648 2.533145 13 H 4.445057 4.108181 2.419084 3.815224 5.426978 14 H 3.853419 3.525546 3.041995 3.398093 4.646926 15 H 2.756160 4.540581 5.468482 3.043467 2.423616 16 H 3.483611 5.380348 5.568389 2.421586 3.689723 11 12 13 14 15 11 H 0.000000 12 H 3.050237 0.000000 13 H 4.597226 3.709921 0.000000 14 H 4.426509 2.447666 1.825767 0.000000 15 H 3.490777 3.742673 6.422393 5.367224 0.000000 16 H 4.100005 4.293666 5.988459 5.077405 1.823519 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658725 0.915871 -0.483508 2 6 0 1.698955 0.137034 0.284877 3 6 0 2.268268 -0.973524 -0.133844 4 6 0 -2.531080 -0.683929 -0.186190 5 6 0 -1.352222 -0.400337 0.326127 6 6 0 -0.701303 0.959435 0.264038 7 1 0 1.008346 1.935455 -0.621410 8 1 0 1.966706 0.546447 1.244549 9 1 0 -0.781992 -1.167066 0.818558 10 1 0 -1.362990 1.658538 -0.235296 11 1 0 -0.532978 1.331241 1.271763 12 1 0 0.511926 0.479090 -1.464285 13 1 0 3.001827 -1.491966 0.453748 14 1 0 2.022509 -1.409108 -1.084919 15 1 0 -3.125194 0.057641 -0.688821 16 1 0 -2.956218 -1.667578 -0.122883 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9811269 1.9362374 1.6642395 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7216438414 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692652039 A.U. after 10 cycles Convg = 0.7219D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000288377 0.000019707 0.000138547 2 6 -0.000207683 0.000039347 -0.000347559 3 6 -0.000118770 -0.000182714 -0.000009720 4 6 -0.000385265 0.000103919 -0.000093228 5 6 -0.000171074 0.000276731 0.000027686 6 6 -0.000279994 -0.000060079 0.000225845 7 1 0.000033013 0.000030820 -0.000007758 8 1 0.000008008 0.000005640 0.000006991 9 1 0.000092148 -0.000051643 -0.000059951 10 1 0.000074753 0.000004779 -0.000045424 11 1 0.000028335 -0.000009913 -0.000061568 12 1 -0.000002782 0.000007452 0.000019555 13 1 0.000039946 0.000040131 0.000018237 14 1 0.000226227 -0.000073722 0.000088015 15 1 0.000030971 -0.000006131 0.000072538 16 1 0.000343789 -0.000144326 0.000027793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385265 RMS 0.000141944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000334854 RMS 0.000085597 Search for a local minimum. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 DE= -4.32D-05 DEPred=-1.36D-05 R= 3.19D+00 SS= 1.41D+00 RLast= 1.20D-01 DXNew= 3.5469D+00 3.6141D-01 Trust test= 3.19D+00 RLast= 1.20D-01 DXMaxT set to 2.11D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00130 0.00213 0.00257 0.01111 0.01533 Eigenvalues --- 0.01975 0.02264 0.02330 0.03209 0.03470 Eigenvalues --- 0.03875 0.05068 0.05512 0.06297 0.06898 Eigenvalues --- 0.07906 0.09038 0.09165 0.10267 0.11126 Eigenvalues --- 0.12258 0.12563 0.13769 0.14972 0.16037 Eigenvalues --- 0.16187 0.17592 0.26328 0.30386 0.30759 Eigenvalues --- 0.35397 0.35521 0.35665 0.36039 0.36511 Eigenvalues --- 0.36596 0.36661 0.36759 0.36815 0.36845 Eigenvalues --- 0.61145 0.64764 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.00487852D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41174 -0.41829 -0.37806 0.53592 -0.15130 Iteration 1 RMS(Cart)= 0.00399196 RMS(Int)= 0.00004186 Iteration 2 RMS(Cart)= 0.00001661 RMS(Int)= 0.00003837 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003837 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85285 -0.00024 0.00035 -0.00059 -0.00026 2.85259 R2 2.93389 0.00022 0.00136 -0.00050 0.00085 2.93474 R3 2.05347 0.00004 0.00015 0.00000 0.00015 2.05362 R4 2.04776 -0.00002 -0.00002 -0.00006 -0.00008 2.04768 R5 2.48755 0.00009 0.00029 0.00016 0.00045 2.48800 R6 2.03554 0.00001 -0.00001 0.00005 0.00004 2.03558 R7 9.08649 0.00008 0.00401 -0.00120 0.00284 9.08932 R8 2.02840 0.00002 0.00001 0.00006 0.00007 2.02848 R9 2.03062 -0.00006 -0.00012 -0.00004 -0.00016 2.03046 R10 2.48741 -0.00001 0.00004 0.00013 0.00014 2.48755 R11 2.03138 -0.00006 -0.00013 -0.00007 -0.00020 2.03118 R12 2.02855 0.00001 0.00017 -0.00008 0.00009 2.02863 R13 2.85125 -0.00003 -0.00086 0.00039 -0.00048 2.85077 R14 2.03137 0.00004 0.00008 0.00011 0.00019 2.03156 R15 2.04921 -0.00001 -0.00003 -0.00002 -0.00005 2.04916 R16 2.05458 -0.00006 -0.00008 -0.00010 -0.00018 2.05440 A1 1.95305 0.00005 0.00135 -0.00098 0.00041 1.95346 A2 1.90388 -0.00001 -0.00111 0.00062 -0.00047 1.90341 A3 1.92417 -0.00004 -0.00016 0.00027 0.00007 1.92425 A4 1.89296 0.00001 -0.00024 0.00058 0.00032 1.89328 A5 1.90544 -0.00002 0.00018 -0.00055 -0.00036 1.90508 A6 1.88275 0.00001 -0.00009 0.00010 0.00002 1.88277 A7 2.17895 0.00020 0.00084 0.00114 0.00190 2.18085 A8 2.01380 -0.00010 -0.00075 -0.00023 -0.00095 2.01285 A9 2.09042 -0.00011 -0.00006 -0.00091 -0.00094 2.08948 A10 1.07125 -0.00006 -0.00097 0.00027 -0.00074 1.07051 A11 2.12813 0.00000 -0.00101 0.00041 -0.00073 2.12740 A12 2.12306 0.00013 0.00056 0.00037 0.00094 2.12400 A13 2.37054 0.00000 0.00138 0.00016 0.00163 2.37216 A14 1.35564 0.00020 0.00065 0.00082 0.00147 1.35711 A15 2.03200 -0.00013 0.00044 -0.00078 -0.00022 2.03178 A16 0.48392 0.00011 -0.00111 -0.00100 -0.00225 0.48167 A17 2.21216 0.00011 0.00597 0.00155 0.00752 2.21967 A18 1.91715 -0.00033 -0.00508 -0.00201 -0.00708 1.91007 A19 2.12745 0.00005 0.00143 -0.00001 0.00146 2.12890 A20 2.12841 -0.00023 -0.00157 -0.00065 -0.00224 2.12617 A21 2.02732 0.00018 0.00013 0.00066 0.00079 2.02811 A22 2.17065 0.00012 0.00176 0.00067 0.00245 2.17309 A23 2.09406 -0.00005 -0.00067 -0.00046 -0.00116 2.09290 A24 2.01840 -0.00008 -0.00110 -0.00022 -0.00134 2.01706 A25 1.95243 -0.00004 -0.00174 0.00004 -0.00171 1.95072 A26 1.90805 -0.00009 -0.00055 -0.00015 -0.00074 1.90732 A27 1.89680 0.00003 0.00067 -0.00082 -0.00012 1.89668 A28 1.91422 0.00008 0.00010 0.00089 0.00102 1.91524 A29 1.91436 0.00001 0.00130 -0.00018 0.00110 1.91546 A30 1.87633 0.00001 0.00031 0.00022 0.00052 1.87685 D1 2.03743 -0.00002 0.00139 -0.00137 0.00003 2.03747 D2 -1.09792 -0.00003 -0.00097 -0.00089 -0.00185 -1.09977 D3 -2.15114 0.00002 0.00122 -0.00086 0.00038 -2.15076 D4 0.99669 0.00002 -0.00114 -0.00037 -0.00150 0.99519 D5 -0.08677 0.00000 0.00034 -0.00020 0.00016 -0.08660 D6 3.06106 0.00000 -0.00202 0.00029 -0.00172 3.05935 D7 -1.18058 0.00004 0.00097 -0.00082 0.00020 -1.18038 D8 2.97886 0.00003 0.00238 -0.00187 0.00055 2.97941 D9 0.93567 0.00005 0.00194 -0.00157 0.00040 0.93607 D10 3.00162 0.00001 0.00166 -0.00136 0.00032 3.00194 D11 0.87787 0.00000 0.00307 -0.00241 0.00066 0.87854 D12 -1.16532 0.00002 0.00263 -0.00212 0.00052 -1.16480 D13 0.95436 0.00001 0.00179 -0.00150 0.00032 0.95467 D14 -1.16939 0.00000 0.00320 -0.00255 0.00066 -1.16873 D15 3.07060 0.00002 0.00277 -0.00226 0.00052 3.07112 D16 -0.89493 -0.00005 -0.00138 -0.00012 -0.00153 -0.89645 D17 -3.13777 -0.00003 -0.00305 -0.00032 -0.00335 -3.14112 D18 0.00461 0.00005 -0.00229 0.00115 -0.00110 0.00351 D19 2.24017 -0.00004 0.00108 -0.00062 0.00043 2.24060 D20 -0.00267 -0.00002 -0.00060 -0.00082 -0.00139 -0.00407 D21 3.13971 0.00006 0.00017 0.00065 0.00086 3.14057 D22 -0.57708 0.00003 0.00587 -0.00023 0.00559 -0.57148 D23 0.99037 0.00003 -0.00321 -0.00395 -0.00721 0.98317 D24 -2.69769 -0.00003 -0.00177 -0.00354 -0.00534 -2.70303 D25 1.30160 -0.00002 0.00283 0.00058 0.00345 1.30505 D26 2.86905 -0.00003 -0.00625 -0.00314 -0.00935 2.85970 D27 -0.81902 -0.00009 -0.00481 -0.00274 -0.00748 -0.82649 D28 -2.96768 0.00000 0.00479 0.00033 0.00507 -2.96261 D29 -1.40023 -0.00001 -0.00429 -0.00338 -0.00773 -1.40796 D30 1.19489 -0.00007 -0.00285 -0.00298 -0.00586 1.18903 D31 1.89910 0.00011 0.00753 0.00277 0.01035 1.90945 D32 -1.22898 0.00017 0.01082 0.00382 0.01469 -1.21428 D33 -0.00868 -0.00003 -0.00272 -0.00057 -0.00327 -0.01195 D34 -3.13676 0.00003 0.00057 0.00048 0.00108 -3.13568 D35 3.13719 -0.00008 -0.00339 -0.00218 -0.00558 3.13161 D36 0.00911 -0.00001 -0.00011 -0.00112 -0.00124 0.00788 D37 -2.09112 0.00009 -0.00498 -0.00059 -0.00552 -2.09664 D38 0.02908 0.00001 -0.00678 -0.00014 -0.00689 0.02219 D39 2.08601 0.00008 -0.00558 0.00055 -0.00500 2.08101 D40 1.03749 0.00003 -0.00813 -0.00161 -0.00970 1.02779 D41 -3.12550 -0.00005 -0.00993 -0.00116 -0.01107 -3.13657 D42 -1.06857 0.00001 -0.00872 -0.00047 -0.00917 -1.07775 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.019020 0.001800 NO RMS Displacement 0.003991 0.001200 NO Predicted change in Energy=-4.195991D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707074 0.887734 -0.512068 2 6 0 1.647546 0.242165 0.476577 3 6 0 2.297452 -0.884802 0.274140 4 6 0 -2.454607 -0.797222 -0.464131 5 6 0 -1.364006 -0.408792 0.162368 6 6 0 -0.745560 0.961010 0.032247 7 1 0 1.048749 1.898399 -0.718930 8 1 0 1.769027 0.768684 1.408427 9 1 0 -0.843393 -1.093588 0.807159 10 1 0 -1.346368 1.572436 -0.631862 11 1 0 -0.729257 1.450380 1.002878 12 1 0 0.709503 0.338143 -1.445932 13 1 0 2.955375 -1.300684 1.013340 14 1 0 2.199096 -1.436367 -0.642698 15 1 0 -2.997997 -0.142015 -1.120440 16 1 0 -2.852729 -1.787219 -0.346570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509525 0.000000 3 C 2.507849 1.316592 0.000000 4 C 3.582960 4.335080 4.809863 0.000000 5 C 2.534801 3.097082 3.693962 1.316354 0.000000 6 C 1.552995 2.537937 3.567276 2.501722 1.508563 7 H 1.086728 2.128592 3.208060 4.427731 3.452709 8 H 2.197776 1.077184 2.073610 4.878280 3.571415 9 H 2.840765 2.845751 3.192587 2.073649 1.075053 10 H 2.167900 3.458580 4.487347 2.621375 2.134566 11 H 2.162100 2.717714 3.891671 3.190715 2.136793 12 H 1.083586 2.141303 2.641178 3.502082 2.728366 13 H 3.488681 2.092585 1.073423 5.630657 4.491845 14 H 2.764894 2.091519 1.074471 4.700782 3.794699 15 H 3.893334 4.927385 5.526153 1.074854 2.094443 16 H 4.455891 5.004842 5.265359 1.073506 2.091740 6 7 8 9 10 6 C 0.000000 7 H 2.159285 0.000000 8 H 2.872979 2.514101 0.000000 9 H 2.198051 3.855014 3.264095 0.000000 10 H 1.084368 2.418764 3.809788 3.071066 0.000000 11 H 1.087140 2.515283 2.621183 2.554037 1.751599 12 H 2.165684 1.754428 3.074951 3.088326 2.532350 13 H 4.446878 4.107324 2.417809 3.809992 5.428305 14 H 3.856678 3.528424 3.042092 3.387672 4.650089 15 H 2.760221 4.549797 5.472573 3.043591 2.430211 16 H 3.483737 5.379960 5.565365 2.418604 3.692939 11 12 13 14 15 11 H 0.000000 12 H 3.050208 0.000000 13 H 4.598366 3.711834 0.000000 14 H 4.429050 2.452134 1.825603 0.000000 15 H 3.491616 3.752606 6.429476 5.377115 0.000000 16 H 4.100268 4.291301 5.984993 5.072646 1.823918 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658751 0.916452 -0.483583 2 6 0 1.698369 0.136839 0.284572 3 6 0 2.268722 -0.974071 -0.132550 4 6 0 -2.532191 -0.685301 -0.183788 5 6 0 -1.351660 -0.399547 0.323637 6 6 0 -0.702049 0.960653 0.263453 7 1 0 1.009481 1.935806 -0.620996 8 1 0 1.966766 0.547415 1.243589 9 1 0 -0.776066 -1.167620 0.807883 10 1 0 -1.362612 1.660093 -0.236840 11 1 0 -0.533975 1.332355 1.271155 12 1 0 0.511803 0.480199 -1.464526 13 1 0 3.003925 -1.489559 0.455656 14 1 0 2.024252 -1.411834 -1.082859 15 1 0 -3.133092 0.055298 -0.679512 16 1 0 -2.950129 -1.672301 -0.123993 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9789891 1.9361288 1.6632158 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7052148342 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692658571 A.U. after 9 cycles Convg = 0.3800D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000174944 -0.000081558 0.000062222 2 6 0.000054831 -0.000037234 -0.000182284 3 6 -0.000166576 0.000176638 -0.000021756 4 6 -0.000110755 0.000022693 -0.000010576 5 6 -0.000051696 0.000024171 -0.000050735 6 6 -0.000112623 0.000005066 0.000043173 7 1 -0.000020750 -0.000022019 0.000006657 8 1 0.000000242 -0.000013330 0.000038521 9 1 0.000011854 0.000005755 -0.000007588 10 1 -0.000026979 -0.000002630 0.000010923 11 1 -0.000005998 -0.000023528 0.000002147 12 1 0.000000688 -0.000002856 -0.000029865 13 1 -0.000066924 -0.000025713 0.000041467 14 1 0.000151850 -0.000053732 0.000011484 15 1 0.000058114 0.000055621 0.000041517 16 1 0.000109780 -0.000027343 0.000044695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182284 RMS 0.000069612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000143199 RMS 0.000041161 Search for a local minimum. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 DE= -6.53D-06 DEPred=-4.20D-06 R= 1.56D+00 SS= 1.41D+00 RLast= 3.66D-02 DXNew= 3.5469D+00 1.0994D-01 Trust test= 1.56D+00 RLast= 3.66D-02 DXMaxT set to 2.11D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00127 0.00205 0.00250 0.01105 0.01352 Eigenvalues --- 0.01992 0.02246 0.02316 0.03085 0.03451 Eigenvalues --- 0.03877 0.04991 0.05503 0.06118 0.07276 Eigenvalues --- 0.07876 0.08866 0.09181 0.10258 0.10653 Eigenvalues --- 0.12029 0.12415 0.13560 0.13941 0.16034 Eigenvalues --- 0.16188 0.17643 0.26144 0.29565 0.30530 Eigenvalues --- 0.35405 0.35501 0.35682 0.36026 0.36524 Eigenvalues --- 0.36598 0.36627 0.36724 0.36812 0.36847 Eigenvalues --- 0.61157 0.65266 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.89649883D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15320 -0.06253 -0.22279 0.20144 -0.06932 Iteration 1 RMS(Cart)= 0.00185291 RMS(Int)= 0.00000900 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000882 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000882 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85259 -0.00009 -0.00012 -0.00029 -0.00042 2.85217 R2 2.93474 0.00014 0.00020 0.00024 0.00044 2.93518 R3 2.05362 -0.00003 0.00002 -0.00005 -0.00003 2.05359 R4 2.04768 0.00003 0.00000 0.00007 0.00007 2.04775 R5 2.48800 -0.00014 -0.00004 -0.00009 -0.00013 2.48787 R6 2.03558 0.00003 0.00001 0.00010 0.00011 2.03569 R7 9.08932 -0.00001 0.00473 0.00157 0.00631 9.09563 R8 2.02848 0.00000 0.00004 -0.00004 0.00000 2.02848 R9 2.03046 0.00000 -0.00006 0.00008 0.00002 2.03048 R10 2.48755 -0.00008 -0.00009 0.00001 -0.00009 2.48746 R11 2.03118 -0.00002 -0.00004 -0.00002 -0.00006 2.03112 R12 2.02863 -0.00001 0.00000 -0.00002 -0.00002 2.02861 R13 2.85077 -0.00007 -0.00014 -0.00022 -0.00036 2.85041 R14 2.03156 0.00000 0.00002 0.00003 0.00005 2.03161 R15 2.04916 0.00001 -0.00002 0.00003 0.00001 2.04917 R16 2.05440 -0.00001 -0.00006 0.00002 -0.00004 2.05436 A1 1.95346 0.00000 0.00036 -0.00020 0.00017 1.95362 A2 1.90341 0.00001 -0.00027 -0.00010 -0.00037 1.90304 A3 1.92425 0.00000 0.00028 0.00008 0.00035 1.92459 A4 1.89328 -0.00002 -0.00014 -0.00012 -0.00026 1.89302 A5 1.90508 0.00001 -0.00016 0.00034 0.00019 1.90527 A6 1.88277 0.00000 -0.00009 0.00000 -0.00009 1.88269 A7 2.18085 0.00005 0.00058 0.00017 0.00074 2.18158 A8 2.01285 0.00000 -0.00018 -0.00005 -0.00023 2.01262 A9 2.08948 -0.00005 -0.00039 -0.00012 -0.00051 2.08897 A10 1.07051 -0.00003 -0.00126 -0.00073 -0.00199 1.06852 A11 2.12740 -0.00001 -0.00046 0.00011 -0.00036 2.12704 A12 2.12400 0.00008 0.00038 0.00033 0.00072 2.12472 A13 2.37216 -0.00007 0.00109 -0.00116 -0.00008 2.37208 A14 1.35711 0.00013 0.00114 0.00188 0.00301 1.36012 A15 2.03178 -0.00008 0.00008 -0.00044 -0.00036 2.03142 A16 0.48167 0.00000 -0.00066 -0.00080 -0.00150 0.48017 A17 2.21967 -0.00001 0.00092 0.00041 0.00132 2.22099 A18 1.91007 -0.00008 -0.00085 -0.00023 -0.00108 1.90899 A19 2.12890 -0.00002 0.00012 -0.00011 0.00003 2.12893 A20 2.12617 -0.00008 -0.00052 -0.00029 -0.00081 2.12536 A21 2.02811 0.00009 0.00040 0.00039 0.00078 2.02889 A22 2.17309 0.00003 0.00036 -0.00005 0.00029 2.17339 A23 2.09290 -0.00001 -0.00018 0.00013 -0.00005 2.09285 A24 2.01706 -0.00003 -0.00019 -0.00007 -0.00025 2.01681 A25 1.95072 0.00001 -0.00044 0.00002 -0.00042 1.95031 A26 1.90732 0.00002 -0.00016 0.00042 0.00024 1.90756 A27 1.89668 0.00000 -0.00002 0.00009 0.00008 1.89675 A28 1.91524 -0.00001 0.00024 -0.00023 0.00000 1.91524 A29 1.91546 -0.00002 0.00032 -0.00030 0.00002 1.91547 A30 1.87685 0.00000 0.00009 0.00001 0.00010 1.87695 D1 2.03747 0.00001 0.00157 0.00094 0.00251 2.03998 D2 -1.09977 0.00003 0.00076 0.00152 0.00228 -1.09749 D3 -2.15076 -0.00001 0.00145 0.00059 0.00204 -2.14872 D4 0.99519 0.00001 0.00063 0.00117 0.00181 0.99700 D5 -0.08660 -0.00001 0.00133 0.00058 0.00192 -0.08469 D6 3.05935 0.00001 0.00052 0.00116 0.00168 3.06103 D7 -1.18038 0.00000 -0.00108 0.00059 -0.00047 -1.18085 D8 2.97941 0.00000 -0.00097 0.00059 -0.00037 2.97904 D9 0.93607 -0.00002 -0.00097 0.00029 -0.00067 0.93540 D10 3.00194 0.00001 -0.00087 0.00093 0.00006 3.00200 D11 0.87854 0.00000 -0.00076 0.00093 0.00017 0.87871 D12 -1.16480 -0.00001 -0.00076 0.00063 -0.00013 -1.16493 D13 0.95467 0.00001 -0.00060 0.00080 0.00021 0.95488 D14 -1.16873 0.00001 -0.00049 0.00080 0.00031 -1.16841 D15 3.07112 0.00000 -0.00049 0.00050 0.00001 3.07114 D16 -0.89645 -0.00004 -0.00032 -0.00116 -0.00147 -0.89793 D17 -3.14112 0.00006 -0.00125 0.00051 -0.00074 3.14132 D18 0.00351 0.00005 -0.00041 0.00068 0.00028 0.00379 D19 2.24060 -0.00006 0.00053 -0.00177 -0.00123 2.23937 D20 -0.00407 0.00004 -0.00040 -0.00009 -0.00050 -0.00456 D21 3.14057 0.00004 0.00044 0.00008 0.00052 3.14109 D22 -0.57148 -0.00001 0.00029 0.00097 0.00126 -0.57022 D23 0.98317 -0.00002 -0.00168 -0.00070 -0.00239 0.98077 D24 -2.70303 0.00001 -0.00079 0.00054 -0.00026 -2.70328 D25 1.30505 -0.00002 -0.00181 0.00075 -0.00105 1.30400 D26 2.85970 -0.00004 -0.00378 -0.00092 -0.00471 2.85499 D27 -0.82649 -0.00001 -0.00289 0.00031 -0.00257 -0.82907 D28 -2.96261 -0.00001 -0.00023 0.00177 0.00154 -2.96107 D29 -1.40796 -0.00003 -0.00220 0.00010 -0.00212 -1.41008 D30 1.18903 0.00000 -0.00131 0.00133 0.00002 1.18905 D31 1.90945 0.00002 0.00100 0.00128 0.00229 1.91174 D32 -1.21428 0.00002 0.00176 0.00091 0.00268 -1.21161 D33 -0.01195 0.00002 -0.00073 0.00016 -0.00056 -0.01251 D34 -3.13568 0.00002 0.00002 -0.00021 -0.00017 -3.13585 D35 3.13161 -0.00001 -0.00092 0.00026 -0.00066 3.13094 D36 0.00788 -0.00001 -0.00016 -0.00011 -0.00028 0.00760 D37 -2.09664 -0.00001 -0.00084 -0.00164 -0.00246 -2.09910 D38 0.02219 0.00002 -0.00118 -0.00127 -0.00243 0.01975 D39 2.08101 0.00000 -0.00074 -0.00157 -0.00230 2.07871 D40 1.02779 -0.00001 -0.00156 -0.00129 -0.00283 1.02496 D41 -3.13657 0.00002 -0.00190 -0.00091 -0.00281 -3.13938 D42 -1.07775 0.00000 -0.00146 -0.00121 -0.00267 -1.08042 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.008826 0.001800 NO RMS Displacement 0.001853 0.001200 NO Predicted change in Energy=-7.431751D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707164 0.886770 -0.512283 2 6 0 1.647107 0.241350 0.476622 3 6 0 2.299085 -0.884407 0.274557 4 6 0 -2.456384 -0.796207 -0.463433 5 6 0 -1.364517 -0.408623 0.161287 6 6 0 -0.745829 0.960903 0.031630 7 1 0 1.049269 1.897330 -0.718862 8 1 0 1.766781 0.767248 1.409122 9 1 0 -0.842586 -1.094330 0.804086 10 1 0 -1.346291 1.572573 -0.632579 11 1 0 -0.729622 1.450051 1.002352 12 1 0 0.709751 0.337383 -1.446309 13 1 0 2.956909 -1.299057 1.014540 14 1 0 2.203767 -1.435972 -0.642613 15 1 0 -3.001231 -0.140122 -1.117602 16 1 0 -2.853469 -1.786625 -0.346010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509302 0.000000 3 C 2.508066 1.316523 0.000000 4 C 3.583689 4.335766 4.813199 0.000000 5 C 2.534482 3.097060 3.696103 1.316309 0.000000 6 C 1.553231 2.538093 3.568709 2.501704 1.508373 7 H 1.086712 2.128113 3.207332 4.428316 3.452310 8 H 2.197469 1.077241 2.073294 4.877087 3.569985 9 H 2.838892 2.844266 3.192893 2.073602 1.075079 10 H 2.168288 3.458744 4.488697 2.621456 2.134407 11 H 2.162350 2.717755 3.892614 3.189970 2.136621 12 H 1.083623 2.141383 2.641994 3.503639 2.728274 13 H 3.488607 2.092317 1.073425 5.633915 4.493955 14 H 2.766214 2.091881 1.074482 4.707272 3.799257 15 H 3.895268 4.928906 5.530408 1.074822 2.094393 16 H 4.455647 5.004457 5.267629 1.073496 2.091225 6 7 8 9 10 6 C 0.000000 7 H 2.159285 0.000000 8 H 2.871968 2.514007 0.000000 9 H 2.197734 3.853377 3.261953 0.000000 10 H 1.084374 2.419011 3.808977 3.070846 0.000000 11 H 1.087119 2.515370 2.619869 2.554593 1.751653 12 H 2.166056 1.754391 3.074994 3.086071 2.532816 13 H 4.447898 4.106174 2.416964 3.810822 5.429252 14 H 3.860017 3.528397 3.042163 3.389679 4.653424 15 H 2.760404 4.551566 5.471892 3.043541 2.430514 16 H 3.483342 5.379768 5.563225 2.417777 3.692955 11 12 13 14 15 11 H 0.000000 12 H 3.050536 0.000000 13 H 4.598723 3.712604 0.000000 14 H 4.431683 2.454139 1.825410 0.000000 15 H 3.490424 3.755988 6.433396 5.384872 0.000000 16 H 4.099376 4.291691 5.987429 5.078048 1.824324 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658601 0.915993 -0.483425 2 6 0 1.697963 0.136662 0.284925 3 6 0 2.270986 -0.972745 -0.132319 4 6 0 -2.533353 -0.685307 -0.183263 5 6 0 -1.352032 -0.399907 0.322403 6 6 0 -0.702692 0.960254 0.263200 7 1 0 1.009381 1.935398 -0.620208 8 1 0 1.964336 0.546346 1.244952 9 1 0 -0.775183 -1.168620 0.804194 10 1 0 -1.363143 1.659847 -0.237041 11 1 0 -0.534999 1.331424 1.271138 12 1 0 0.512109 0.480260 -1.464707 13 1 0 3.006385 -1.487009 0.456716 14 1 0 2.029787 -1.410293 -1.083574 15 1 0 -3.135616 0.055878 -0.676383 16 1 0 -2.949894 -1.672931 -0.124217 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9866153 1.9344729 1.6622271 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6947193958 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692659638 A.U. after 9 cycles Convg = 0.2842D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046556 0.000029196 -0.000005174 2 6 0.000045622 -0.000007490 -0.000025438 3 6 -0.000039733 0.000101244 -0.000067312 4 6 -0.000063968 -0.000032955 0.000041800 5 6 -0.000004479 -0.000025765 -0.000014659 6 6 -0.000009239 -0.000009240 -0.000009341 7 1 -0.000018577 0.000001488 -0.000019215 8 1 -0.000012789 -0.000013531 0.000008659 9 1 -0.000004914 0.000002602 -0.000011558 10 1 0.000005871 0.000012070 0.000011594 11 1 0.000018844 -0.000003107 0.000008122 12 1 -0.000010827 -0.000009809 0.000006397 13 1 -0.000081584 -0.000046197 0.000055764 14 1 0.000082021 -0.000017788 0.000008564 15 1 0.000034011 0.000022650 0.000014688 16 1 0.000013185 -0.000003367 -0.000002890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101244 RMS 0.000033439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000095307 RMS 0.000023542 Search for a local minimum. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 DE= -1.07D-06 DEPred=-7.43D-07 R= 1.43D+00 SS= 1.41D+00 RLast= 1.38D-02 DXNew= 3.5469D+00 4.1492D-02 Trust test= 1.43D+00 RLast= 1.38D-02 DXMaxT set to 2.11D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00120 0.00175 0.00226 0.01007 0.01336 Eigenvalues --- 0.02002 0.02272 0.02301 0.02857 0.03520 Eigenvalues --- 0.03865 0.04961 0.05512 0.05843 0.06854 Eigenvalues --- 0.07812 0.08522 0.09214 0.10081 0.10919 Eigenvalues --- 0.11544 0.12269 0.13613 0.13964 0.16050 Eigenvalues --- 0.16195 0.18615 0.26204 0.29704 0.31791 Eigenvalues --- 0.35468 0.35508 0.35719 0.36028 0.36518 Eigenvalues --- 0.36614 0.36642 0.36752 0.36814 0.36899 Eigenvalues --- 0.61171 0.65186 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.84819594D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.74410 -0.64200 -0.20616 0.16034 -0.05628 Iteration 1 RMS(Cart)= 0.00203721 RMS(Int)= 0.00000876 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000841 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000841 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85217 0.00000 -0.00046 0.00021 -0.00026 2.85191 R2 2.93518 0.00001 0.00025 -0.00013 0.00012 2.93530 R3 2.05359 0.00000 0.00000 0.00002 0.00002 2.05361 R4 2.04775 0.00000 0.00004 -0.00003 0.00001 2.04776 R5 2.48787 -0.00005 -0.00004 -0.00006 -0.00009 2.48777 R6 2.03569 0.00000 0.00009 -0.00003 0.00005 2.03575 R7 9.09563 0.00000 0.00307 0.00309 0.00616 9.10179 R8 2.02848 0.00001 0.00000 0.00004 0.00004 2.02852 R9 2.03048 -0.00001 0.00002 -0.00002 0.00000 2.03048 R10 2.48746 0.00000 0.00000 0.00001 0.00002 2.48748 R11 2.03112 -0.00001 -0.00004 -0.00002 -0.00006 2.03106 R12 2.02861 0.00000 -0.00003 0.00002 -0.00001 2.02860 R13 2.85041 0.00004 -0.00015 0.00016 0.00001 2.85042 R14 2.03161 -0.00001 0.00005 -0.00005 0.00000 2.03161 R15 2.04917 0.00000 0.00002 -0.00004 -0.00002 2.04915 R16 2.05436 0.00001 -0.00003 0.00005 0.00002 2.05438 A1 1.95362 -0.00005 -0.00019 -0.00020 -0.00040 1.95323 A2 1.90304 0.00003 -0.00003 0.00021 0.00018 1.90322 A3 1.92459 0.00002 0.00017 0.00009 0.00027 1.92487 A4 1.89302 0.00000 -0.00004 -0.00004 -0.00008 1.89294 A5 1.90527 0.00001 0.00013 -0.00007 0.00006 1.90533 A6 1.88269 -0.00001 -0.00004 0.00002 -0.00003 1.88266 A7 2.18158 0.00000 0.00056 0.00003 0.00060 2.18218 A8 2.01262 0.00000 -0.00020 0.00000 -0.00020 2.01243 A9 2.08897 0.00000 -0.00036 -0.00003 -0.00040 2.08857 A10 1.06852 0.00000 -0.00087 -0.00104 -0.00192 1.06660 A11 2.12704 -0.00002 -0.00013 -0.00008 -0.00020 2.12683 A12 2.12472 0.00005 0.00055 0.00009 0.00065 2.12537 A13 2.37208 -0.00010 -0.00027 -0.00121 -0.00150 2.37059 A14 1.36012 0.00008 0.00183 0.00175 0.00358 1.36370 A15 2.03142 -0.00003 -0.00042 0.00000 -0.00045 2.03098 A16 0.48017 -0.00003 -0.00118 -0.00080 -0.00196 0.47821 A17 2.22099 -0.00002 0.00063 0.00043 0.00104 2.22203 A18 1.90899 0.00000 -0.00060 0.00009 -0.00049 1.90850 A19 2.12893 -0.00001 -0.00016 0.00002 -0.00012 2.12881 A20 2.12536 -0.00001 -0.00045 0.00000 -0.00046 2.12490 A21 2.02889 0.00002 0.00061 -0.00002 0.00058 2.02947 A22 2.17339 0.00001 0.00010 0.00012 0.00020 2.17359 A23 2.09285 -0.00001 0.00004 -0.00013 -0.00008 2.09278 A24 2.01681 0.00000 -0.00015 0.00001 -0.00013 2.01669 A25 1.95031 0.00004 -0.00007 0.00006 0.00000 1.95031 A26 1.90756 -0.00001 0.00019 -0.00004 0.00014 1.90769 A27 1.89675 -0.00003 -0.00001 -0.00026 -0.00028 1.89647 A28 1.91524 -0.00001 0.00001 0.00013 0.00014 1.91538 A29 1.91547 -0.00001 -0.00017 0.00019 0.00002 1.91549 A30 1.87695 0.00001 0.00006 -0.00008 -0.00002 1.87693 D1 2.03998 0.00000 0.00069 0.00168 0.00237 2.04235 D2 -1.09749 0.00001 0.00097 0.00188 0.00285 -1.09464 D3 -2.14872 -0.00001 0.00050 0.00164 0.00214 -2.14658 D4 0.99700 0.00000 0.00078 0.00184 0.00262 0.99962 D5 -0.08469 0.00001 0.00053 0.00185 0.00238 -0.08231 D6 3.06103 0.00002 0.00081 0.00205 0.00286 3.06389 D7 -1.18085 0.00000 -0.00047 0.00020 -0.00028 -1.18113 D8 2.97904 -0.00001 -0.00056 0.00002 -0.00055 2.97850 D9 0.93540 0.00000 -0.00073 0.00029 -0.00044 0.93496 D10 3.00200 0.00000 -0.00029 0.00009 -0.00020 3.00180 D11 0.87871 -0.00002 -0.00038 -0.00009 -0.00047 0.87824 D12 -1.16493 0.00000 -0.00055 0.00019 -0.00037 -1.16530 D13 0.95488 0.00000 -0.00028 0.00013 -0.00016 0.95472 D14 -1.16841 -0.00001 -0.00038 -0.00004 -0.00042 -1.16884 D15 3.07114 0.00000 -0.00055 0.00023 -0.00032 3.07081 D16 -0.89793 -0.00005 -0.00069 -0.00126 -0.00193 -0.89985 D17 3.14132 0.00006 -0.00004 0.00055 0.00050 -3.14136 D18 0.00379 0.00003 0.00066 0.00030 0.00095 0.00474 D19 2.23937 -0.00006 -0.00098 -0.00146 -0.00242 2.23695 D20 -0.00456 0.00005 -0.00033 0.00034 0.00001 -0.00455 D21 3.14109 0.00001 0.00037 0.00009 0.00045 3.14154 D22 -0.57022 -0.00001 0.00015 0.00113 0.00130 -0.56892 D23 0.98077 -0.00002 -0.00227 -0.00031 -0.00258 0.97819 D24 -2.70328 -0.00001 -0.00090 0.00068 -0.00021 -2.70349 D25 1.30400 0.00000 -0.00072 0.00037 -0.00035 1.30365 D26 2.85499 -0.00002 -0.00314 -0.00107 -0.00423 2.85076 D27 -0.82907 0.00000 -0.00177 -0.00008 -0.00186 -0.83093 D28 -2.96107 0.00001 0.00044 0.00188 0.00234 -2.95873 D29 -1.41008 -0.00001 -0.00198 0.00044 -0.00154 -1.41162 D30 1.18905 0.00001 -0.00061 0.00143 0.00083 1.18988 D31 1.91174 0.00001 0.00158 0.00097 0.00255 1.91429 D32 -1.21161 0.00001 0.00170 0.00082 0.00252 -1.20908 D33 -0.01251 0.00002 -0.00005 0.00003 -0.00002 -0.01253 D34 -3.13585 0.00002 0.00007 -0.00012 -0.00005 -3.13590 D35 3.13094 -0.00001 -0.00045 0.00011 -0.00034 3.13060 D36 0.00760 -0.00001 -0.00033 -0.00003 -0.00037 0.00723 D37 -2.09910 -0.00001 -0.00151 -0.00140 -0.00291 -2.10201 D38 0.01975 0.00000 -0.00131 -0.00133 -0.00264 0.01711 D39 2.07871 0.00000 -0.00133 -0.00124 -0.00257 2.07614 D40 1.02496 -0.00001 -0.00162 -0.00126 -0.00288 1.02208 D41 -3.13938 0.00001 -0.00142 -0.00119 -0.00261 3.14120 D42 -1.08042 0.00001 -0.00144 -0.00110 -0.00254 -1.08296 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.009865 0.001800 NO RMS Displacement 0.002038 0.001200 NO Predicted change in Energy=-4.970321D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707471 0.886188 -0.512817 2 6 0 1.646576 0.240792 0.476692 3 6 0 2.300616 -0.883774 0.274990 4 6 0 -2.458247 -0.795337 -0.462355 5 6 0 -1.364717 -0.408832 0.160137 6 6 0 -0.745697 0.960580 0.030777 7 1 0 1.049696 1.896724 -0.719373 8 1 0 1.763600 0.765602 1.410176 9 1 0 -0.841487 -1.095516 0.800836 10 1 0 -1.345914 1.572646 -0.633272 11 1 0 -0.729295 1.449503 1.001619 12 1 0 0.710251 0.336770 -1.446832 13 1 0 2.957275 -1.298094 1.016222 14 1 0 2.208987 -1.434788 -0.642890 15 1 0 -3.004406 -0.138226 -1.114341 16 1 0 -2.854805 -1.785974 -0.345064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509166 0.000000 3 C 2.508290 1.316473 0.000000 4 C 3.584947 4.336467 4.816459 0.000000 5 C 2.534543 3.096789 3.697760 1.316318 0.000000 6 C 1.553296 2.537697 3.569497 2.501849 1.508378 7 H 1.086722 2.128132 3.206981 4.429324 3.452320 8 H 2.197237 1.077270 2.073035 4.875130 3.567668 9 H 2.837623 2.842753 3.192830 2.073565 1.075081 10 H 2.168438 3.458446 4.489557 2.621801 2.134503 11 H 2.162207 2.716854 3.892626 3.189326 2.136647 12 H 1.083629 2.141462 2.642662 3.505744 2.728326 13 H 3.488648 2.092175 1.073446 5.636207 4.494806 14 H 2.767381 2.092209 1.074484 4.714294 3.803787 15 H 3.897344 4.930180 5.534379 1.074789 2.094303 16 H 4.456277 5.004548 5.270370 1.073488 2.090960 6 7 8 9 10 6 C 0.000000 7 H 2.159289 0.000000 8 H 2.870075 2.514771 0.000000 9 H 2.197656 3.852415 3.259069 0.000000 10 H 1.084364 2.418963 3.807371 3.070863 0.000000 11 H 1.087129 2.515279 2.617091 2.555390 1.751643 12 H 2.166160 1.754387 3.075050 3.084046 2.533195 13 H 4.448001 4.105851 2.416381 3.810252 5.429494 14 H 3.862871 3.528282 3.042230 3.391879 4.656401 15 H 2.760513 4.553324 5.470281 3.043440 2.430865 16 H 3.483267 5.380288 5.560672 2.417286 3.693256 11 12 13 14 15 11 H 0.000000 12 H 3.050472 0.000000 13 H 4.597858 3.713292 0.000000 14 H 4.433627 2.455800 1.825177 0.000000 15 H 3.489169 3.759634 6.436321 5.392848 0.000000 16 H 4.098739 4.292966 5.989274 5.084686 1.824621 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658761 0.916020 -0.483112 2 6 0 1.697427 0.136278 0.285496 3 6 0 2.272915 -0.971568 -0.132347 4 6 0 -2.534745 -0.684960 -0.182729 5 6 0 -1.352274 -0.400543 0.320820 6 6 0 -0.702875 0.959659 0.263060 7 1 0 1.009449 1.935586 -0.619007 8 1 0 1.961012 0.544112 1.247112 9 1 0 -0.774366 -1.170264 0.799726 10 1 0 -1.363123 1.659874 -0.236557 11 1 0 -0.535236 1.329809 1.271393 12 1 0 0.512724 0.481011 -1.464790 13 1 0 3.007363 -1.485931 0.457825 14 1 0 2.035554 -1.407855 -1.085147 15 1 0 -3.138058 0.057277 -0.672902 16 1 0 -2.950572 -1.672941 -0.124781 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9934389 1.9329978 1.6613302 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6845196879 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692660456 A.U. after 9 cycles Convg = 0.2636D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024832 0.000041163 -0.000057961 2 6 0.000051368 0.000011778 0.000065722 3 6 0.000058572 0.000021209 -0.000088276 4 6 0.000033003 -0.000033970 0.000074260 5 6 0.000010788 -0.000013355 -0.000014999 6 6 0.000013505 -0.000004211 -0.000008826 7 1 -0.000009836 -0.000004219 -0.000007221 8 1 -0.000017741 -0.000003990 -0.000005914 9 1 -0.000002556 0.000001402 -0.000007539 10 1 0.000000141 0.000007523 0.000006000 11 1 0.000002227 -0.000005947 0.000010631 12 1 0.000005258 -0.000016875 0.000011409 13 1 -0.000078944 -0.000027717 0.000055347 14 1 0.000009473 0.000012215 -0.000000093 15 1 -0.000000877 -0.000001505 -0.000006207 16 1 -0.000049550 0.000016500 -0.000026333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088276 RMS 0.000031638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000076277 RMS 0.000018846 Search for a local minimum. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 DE= -8.18D-07 DEPred=-4.97D-07 R= 1.65D+00 Trust test= 1.65D+00 RLast= 1.45D-02 DXMaxT set to 2.11D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00108 0.00148 0.00219 0.00989 0.01398 Eigenvalues --- 0.01925 0.02108 0.02291 0.02748 0.03495 Eigenvalues --- 0.03860 0.04303 0.05209 0.05532 0.06237 Eigenvalues --- 0.07809 0.08955 0.09273 0.10310 0.11291 Eigenvalues --- 0.11630 0.12236 0.13975 0.14917 0.16060 Eigenvalues --- 0.16252 0.18103 0.26127 0.30598 0.32645 Eigenvalues --- 0.35470 0.35523 0.35740 0.36019 0.36521 Eigenvalues --- 0.36638 0.36713 0.36757 0.36812 0.36975 Eigenvalues --- 0.61180 0.65951 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.18298982D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.33408 -1.61777 0.08639 0.24436 -0.04706 Iteration 1 RMS(Cart)= 0.00283793 RMS(Int)= 0.00000645 Iteration 2 RMS(Cart)= 0.00000574 RMS(Int)= 0.00000489 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000489 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85191 0.00004 -0.00006 0.00001 -0.00006 2.85185 R2 2.93530 0.00000 -0.00008 0.00011 0.00004 2.93534 R3 2.05361 -0.00001 -0.00001 0.00000 -0.00001 2.05360 R4 2.04776 0.00000 0.00001 -0.00001 0.00001 2.04777 R5 2.48777 0.00001 -0.00016 0.00012 -0.00004 2.48773 R6 2.03575 -0.00001 0.00003 -0.00002 0.00001 2.03575 R7 9.10179 0.00000 0.00486 0.00361 0.00847 9.11026 R8 2.02852 0.00000 0.00003 -0.00001 0.00003 2.02855 R9 2.03048 -0.00001 0.00003 -0.00004 -0.00001 2.03047 R10 2.48748 0.00000 0.00001 -0.00001 0.00000 2.48748 R11 2.03106 0.00000 -0.00004 0.00003 -0.00001 2.03105 R12 2.02860 0.00000 -0.00001 -0.00001 -0.00002 2.02858 R13 2.85042 0.00002 0.00013 -0.00009 0.00004 2.85047 R14 2.03161 -0.00001 -0.00005 0.00004 -0.00001 2.03160 R15 2.04915 0.00000 -0.00003 0.00003 0.00000 2.04916 R16 2.05438 0.00001 0.00008 -0.00003 0.00005 2.05442 A1 1.95323 -0.00005 -0.00056 0.00000 -0.00056 1.95267 A2 1.90322 0.00002 0.00035 -0.00011 0.00023 1.90345 A3 1.92487 0.00001 0.00024 -0.00023 0.00001 1.92488 A4 1.89294 0.00001 -0.00011 0.00006 -0.00005 1.89289 A5 1.90533 0.00002 0.00009 0.00021 0.00030 1.90563 A6 1.88266 0.00000 0.00000 0.00008 0.00008 1.88274 A7 2.18218 -0.00003 0.00018 -0.00003 0.00015 2.18233 A8 2.01243 0.00001 0.00000 -0.00013 -0.00013 2.01230 A9 2.08857 0.00003 -0.00018 0.00016 -0.00002 2.08854 A10 1.06660 0.00001 -0.00151 -0.00068 -0.00220 1.06440 A11 2.12683 -0.00002 -0.00001 -0.00018 -0.00020 2.12663 A12 2.12537 0.00001 0.00039 -0.00004 0.00035 2.12572 A13 2.37059 -0.00008 -0.00238 -0.00039 -0.00277 2.36782 A14 1.36370 0.00002 0.00333 0.00064 0.00397 1.36767 A15 2.03098 0.00001 -0.00038 0.00022 -0.00014 2.03083 A16 0.47821 -0.00003 -0.00207 -0.00119 -0.00324 0.47497 A17 2.22203 -0.00001 0.00070 0.00040 0.00109 2.22312 A18 1.90850 0.00005 0.00025 0.00040 0.00065 1.90916 A19 2.12881 -0.00001 -0.00019 0.00005 -0.00013 2.12868 A20 2.12490 0.00004 -0.00015 0.00025 0.00009 2.12499 A21 2.02947 -0.00003 0.00034 -0.00030 0.00004 2.02951 A22 2.17359 -0.00001 -0.00003 -0.00007 -0.00011 2.17348 A23 2.09278 0.00000 0.00000 0.00009 0.00009 2.09287 A24 2.01669 0.00001 0.00004 -0.00002 0.00003 2.01671 A25 1.95031 0.00003 0.00025 0.00014 0.00041 1.95071 A26 1.90769 0.00000 0.00026 -0.00002 0.00023 1.90793 A27 1.89647 -0.00001 -0.00034 0.00010 -0.00024 1.89623 A28 1.91538 -0.00001 0.00003 -0.00002 0.00000 1.91538 A29 1.91549 -0.00001 -0.00009 -0.00024 -0.00033 1.91515 A30 1.87693 0.00000 -0.00012 0.00003 -0.00009 1.87685 D1 2.04235 0.00000 0.00194 0.00065 0.00259 2.04495 D2 -1.09464 0.00001 0.00290 0.00056 0.00347 -1.09117 D3 -2.14658 -0.00001 0.00168 0.00065 0.00233 -2.14424 D4 0.99962 0.00000 0.00265 0.00056 0.00321 1.00283 D5 -0.08231 0.00000 0.00203 0.00054 0.00258 -0.07973 D6 3.06389 0.00001 0.00300 0.00045 0.00345 3.06734 D7 -1.18113 0.00000 0.00027 -0.00041 -0.00014 -1.18127 D8 2.97850 -0.00001 -0.00011 -0.00046 -0.00057 2.97792 D9 0.93496 0.00000 0.00008 -0.00055 -0.00046 0.93450 D10 3.00180 0.00000 0.00026 -0.00031 -0.00005 3.00175 D11 0.87824 -0.00001 -0.00012 -0.00036 -0.00048 0.87776 D12 -1.16530 0.00000 0.00007 -0.00044 -0.00037 -1.16567 D13 0.95472 -0.00001 0.00026 -0.00055 -0.00029 0.95444 D14 -1.16884 -0.00002 -0.00012 -0.00060 -0.00072 -1.16955 D15 3.07081 -0.00001 0.00008 -0.00069 -0.00061 3.07020 D16 -0.89985 -0.00003 -0.00202 -0.00044 -0.00246 -0.90231 D17 -3.14136 0.00006 0.00136 0.00023 0.00159 -3.13977 D18 0.00474 0.00001 0.00124 -0.00015 0.00108 0.00582 D19 2.23695 -0.00004 -0.00303 -0.00035 -0.00337 2.23358 D20 -0.00455 0.00005 0.00035 0.00032 0.00068 -0.00388 D21 3.14154 -0.00001 0.00023 -0.00006 0.00017 -3.14147 D22 -0.56892 0.00000 0.00145 0.00033 0.00179 -0.56713 D23 0.97819 -0.00001 -0.00198 -0.00130 -0.00329 0.97491 D24 -2.70349 -0.00001 0.00069 -0.00039 0.00030 -2.70319 D25 1.30365 0.00000 0.00067 -0.00045 0.00023 1.30387 D26 2.85076 -0.00001 -0.00277 -0.00208 -0.00485 2.84591 D27 -0.83093 0.00000 -0.00009 -0.00117 -0.00126 -0.83219 D28 -2.95873 0.00001 0.00297 0.00043 0.00341 -2.95532 D29 -1.41162 0.00000 -0.00046 -0.00119 -0.00167 -1.41329 D30 1.18988 0.00001 0.00221 -0.00029 0.00192 1.19180 D31 1.91429 0.00000 0.00244 0.00112 0.00356 1.91784 D32 -1.20908 -0.00001 0.00164 0.00114 0.00278 -1.20630 D33 -0.01253 0.00001 0.00049 0.00027 0.00076 -0.01177 D34 -3.13590 0.00001 -0.00031 0.00029 -0.00002 -3.13592 D35 3.13060 0.00000 0.00063 -0.00007 0.00056 3.13116 D36 0.00723 0.00000 -0.00017 -0.00005 -0.00022 0.00701 D37 -2.10201 -0.00001 -0.00324 -0.00169 -0.00492 -2.10693 D38 0.01711 0.00000 -0.00273 -0.00163 -0.00436 0.01276 D39 2.07614 -0.00001 -0.00291 -0.00175 -0.00466 2.07149 D40 1.02208 -0.00001 -0.00247 -0.00171 -0.00418 1.01790 D41 3.14120 0.00000 -0.00196 -0.00165 -0.00361 3.13759 D42 -1.08296 0.00000 -0.00214 -0.00177 -0.00391 -1.08687 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.011743 0.001800 NO RMS Displacement 0.002839 0.001200 NO Predicted change in Energy=-3.177838D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708209 0.885612 -0.513501 2 6 0 1.646252 0.240486 0.477146 3 6 0 2.302761 -0.882623 0.275495 4 6 0 -2.460834 -0.794187 -0.460581 5 6 0 -1.364642 -0.409635 0.158426 6 6 0 -0.745315 0.959680 0.029247 7 1 0 1.050270 1.896235 -0.719866 8 1 0 1.759578 0.763852 1.411900 9 1 0 -0.839729 -1.097627 0.796327 10 1 0 -1.345370 1.571953 -0.634761 11 1 0 -0.729289 1.448330 1.000261 12 1 0 0.712026 0.336003 -1.447404 13 1 0 2.957339 -1.297299 1.018386 14 1 0 2.215201 -1.432368 -0.643537 15 1 0 -3.008598 -0.135549 -1.109666 16 1 0 -2.857952 -1.784597 -0.343366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509136 0.000000 3 C 2.508339 1.316451 0.000000 4 C 3.587110 4.337976 4.820940 0.000000 5 C 2.534928 3.096728 3.699631 1.316315 0.000000 6 C 1.553317 2.537212 3.570082 2.501796 1.508401 7 H 1.086716 2.128270 3.206482 4.430965 3.452569 8 H 2.197128 1.077274 2.073004 4.872940 3.564971 9 H 2.836371 2.841220 3.192607 2.073613 1.075074 10 H 2.168630 3.458171 4.490253 2.621682 2.134527 11 H 2.162066 2.715830 3.892552 3.187661 2.136444 12 H 1.083633 2.141447 2.642701 3.509727 2.728958 13 H 3.488605 2.092050 1.073460 5.638888 4.495220 14 H 2.767845 2.092385 1.074479 4.722928 3.808465 15 H 3.900364 4.932242 5.539615 1.074785 2.094224 16 H 4.458303 5.006202 5.275368 1.073477 2.091002 6 7 8 9 10 6 C 0.000000 7 H 2.159267 0.000000 8 H 2.867851 2.515916 0.000000 9 H 2.197689 3.851513 3.255831 0.000000 10 H 1.084367 2.418986 3.805595 3.070886 0.000000 11 H 1.087154 2.515211 2.613889 2.556498 1.751610 12 H 2.166406 1.754436 3.075067 3.081812 2.533938 13 H 4.447696 4.105739 2.416160 3.808794 5.429439 14 H 3.865124 3.527391 3.042334 3.393798 4.658722 15 H 2.760272 4.555711 5.468338 3.043419 2.430519 16 H 3.483264 5.381865 5.558519 2.417447 3.693134 11 12 13 14 15 11 H 0.000000 12 H 3.050529 0.000000 13 H 4.596742 3.713385 0.000000 14 H 4.435146 2.456191 1.825103 0.000000 15 H 3.486505 3.765564 6.439773 5.402509 0.000000 16 H 4.097359 4.296578 5.992449 5.094218 1.824628 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659367 0.916260 -0.482401 2 6 0 1.697051 0.135713 0.286657 3 6 0 2.275249 -0.970116 -0.132716 4 6 0 -2.536940 -0.683945 -0.181866 5 6 0 -1.352525 -0.401695 0.318315 6 6 0 -0.702918 0.958524 0.262706 7 1 0 1.009855 1.936115 -0.616587 8 1 0 1.956837 0.540741 1.250494 9 1 0 -0.773414 -1.173025 0.793147 10 1 0 -1.362950 1.659562 -0.236047 11 1 0 -0.535901 1.327012 1.271778 12 1 0 0.514626 0.482368 -1.464770 13 1 0 3.007767 -1.485729 0.458788 14 1 0 2.042064 -1.403804 -1.087727 15 1 0 -3.141350 0.060116 -0.667893 16 1 0 -2.953241 -1.671798 -0.125348 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0039721 1.9308821 1.6600490 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6695786918 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692661110 A.U. after 9 cycles Convg = 0.3010D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044579 0.000032613 -0.000044358 2 6 0.000016135 0.000002285 0.000066217 3 6 0.000079947 -0.000030743 -0.000036551 4 6 0.000054983 -0.000037032 0.000047426 5 6 0.000002507 0.000006700 -0.000026655 6 6 0.000017659 0.000006692 0.000002287 7 1 -0.000004417 -0.000002012 -0.000004753 8 1 -0.000006149 -0.000003924 -0.000007505 9 1 0.000001147 -0.000002913 -0.000003524 10 1 0.000007120 0.000002629 0.000003042 11 1 0.000005958 0.000006884 0.000002037 12 1 -0.000003320 -0.000005828 0.000007147 13 1 -0.000033974 -0.000001298 0.000025142 14 1 -0.000029945 0.000022039 -0.000002122 15 1 -0.000012894 -0.000007489 -0.000008111 16 1 -0.000050178 0.000011397 -0.000019720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079947 RMS 0.000026235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000050816 RMS 0.000012462 Search for a local minimum. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 DE= -6.54D-07 DEPred=-3.18D-07 R= 2.06D+00 Trust test= 2.06D+00 RLast= 1.95D-02 DXMaxT set to 2.11D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00099 0.00140 0.00225 0.00942 0.01372 Eigenvalues --- 0.01843 0.02059 0.02280 0.02821 0.03435 Eigenvalues --- 0.03859 0.03864 0.05111 0.05545 0.06120 Eigenvalues --- 0.07838 0.08924 0.09233 0.10336 0.11200 Eigenvalues --- 0.11916 0.12134 0.13924 0.15133 0.16105 Eigenvalues --- 0.16256 0.16920 0.26143 0.30503 0.32095 Eigenvalues --- 0.35461 0.35521 0.35761 0.36018 0.36532 Eigenvalues --- 0.36628 0.36706 0.36753 0.36818 0.36986 Eigenvalues --- 0.61278 0.66298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-3.38972807D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.53781 -0.75598 0.01610 0.23519 -0.03312 Iteration 1 RMS(Cart)= 0.00101187 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85185 0.00005 0.00010 0.00010 0.00020 2.85206 R2 2.93534 -0.00003 -0.00007 -0.00004 -0.00011 2.93524 R3 2.05360 0.00000 0.00000 -0.00002 -0.00002 2.05358 R4 2.04777 0.00000 -0.00002 0.00001 -0.00001 2.04776 R5 2.48773 0.00002 0.00004 -0.00002 0.00002 2.48775 R6 2.03575 -0.00001 -0.00003 0.00000 -0.00003 2.03572 R7 9.11026 0.00000 0.00203 0.00067 0.00270 9.11296 R8 2.02855 0.00000 0.00001 -0.00002 -0.00001 2.02854 R9 2.03047 -0.00001 -0.00002 -0.00001 -0.00002 2.03045 R10 2.48748 0.00001 0.00002 -0.00003 -0.00001 2.48746 R11 2.03105 0.00001 0.00002 0.00001 0.00002 2.03107 R12 2.02858 0.00001 0.00000 0.00002 0.00002 2.02860 R13 2.85047 0.00002 0.00008 0.00001 0.00009 2.85055 R14 2.03160 0.00000 -0.00001 0.00001 0.00000 2.03159 R15 2.04916 0.00000 0.00000 -0.00001 -0.00001 2.04915 R16 2.05442 0.00001 0.00002 0.00000 0.00003 2.05445 A1 1.95267 -0.00002 -0.00023 0.00001 -0.00022 1.95245 A2 1.90345 0.00001 0.00015 -0.00001 0.00014 1.90359 A3 1.92488 0.00000 -0.00012 0.00009 -0.00003 1.92484 A4 1.89289 0.00000 0.00006 -0.00002 0.00003 1.89292 A5 1.90563 0.00000 0.00010 -0.00005 0.00005 1.90569 A6 1.88274 0.00000 0.00007 -0.00002 0.00004 1.88278 A7 2.18233 -0.00002 -0.00014 0.00003 -0.00011 2.18222 A8 2.01230 0.00000 -0.00001 0.00003 0.00002 2.01232 A9 2.08854 0.00001 0.00015 -0.00006 0.00009 2.08863 A10 1.06440 0.00001 -0.00039 -0.00023 -0.00062 1.06379 A11 2.12663 -0.00001 -0.00002 -0.00004 -0.00005 2.12658 A12 2.12572 -0.00002 -0.00007 -0.00009 -0.00016 2.12556 A13 2.36782 -0.00002 -0.00109 -0.00007 -0.00116 2.36666 A14 1.36767 -0.00002 0.00079 0.00012 0.00091 1.36859 A15 2.03083 0.00002 0.00009 0.00012 0.00021 2.03104 A16 0.47497 -0.00001 -0.00109 -0.00016 -0.00125 0.47371 A17 2.22312 0.00000 0.00034 0.00021 0.00055 2.22367 A18 1.90916 0.00004 0.00044 0.00007 0.00051 1.90967 A19 2.12868 0.00000 0.00000 -0.00003 -0.00003 2.12865 A20 2.12499 0.00004 0.00024 0.00006 0.00030 2.12530 A21 2.02951 -0.00003 -0.00024 -0.00004 -0.00028 2.02923 A22 2.17348 -0.00001 -0.00008 0.00010 0.00002 2.17350 A23 2.09287 0.00000 0.00004 -0.00005 -0.00001 2.09286 A24 2.01671 0.00001 0.00005 -0.00005 -0.00001 2.01671 A25 1.95071 0.00000 0.00025 -0.00015 0.00010 1.95081 A26 1.90793 0.00000 0.00002 0.00006 0.00008 1.90801 A27 1.89623 -0.00001 -0.00009 -0.00002 -0.00011 1.89613 A28 1.91538 0.00000 0.00000 0.00001 0.00001 1.91539 A29 1.91515 0.00001 -0.00015 0.00012 -0.00003 1.91512 A30 1.87685 0.00000 -0.00005 -0.00001 -0.00006 1.87679 D1 2.04495 0.00000 0.00037 0.00041 0.00078 2.04572 D2 -1.09117 0.00000 0.00072 0.00036 0.00108 -1.09009 D3 -2.14424 0.00000 0.00039 0.00038 0.00077 -2.14347 D4 1.00283 0.00000 0.00074 0.00033 0.00107 1.00390 D5 -0.07973 0.00000 0.00048 0.00040 0.00088 -0.07885 D6 3.06734 0.00001 0.00084 0.00035 0.00119 3.06853 D7 -1.18127 0.00000 0.00009 -0.00016 -0.00007 -1.18134 D8 2.97792 0.00000 -0.00010 -0.00011 -0.00021 2.97772 D9 0.93450 0.00000 0.00000 -0.00012 -0.00012 0.93438 D10 3.00175 0.00000 0.00001 -0.00014 -0.00013 3.00162 D11 0.87776 0.00000 -0.00017 -0.00009 -0.00026 0.87749 D12 -1.16567 0.00000 -0.00008 -0.00010 -0.00018 -1.16585 D13 0.95444 -0.00001 -0.00015 -0.00008 -0.00023 0.95421 D14 -1.16955 -0.00001 -0.00034 -0.00003 -0.00036 -1.16992 D15 3.07020 0.00000 -0.00024 -0.00003 -0.00028 3.06993 D16 -0.90231 0.00000 -0.00065 -0.00016 -0.00081 -0.90312 D17 -3.13977 0.00002 0.00078 0.00000 0.00078 -3.13898 D18 0.00582 -0.00001 0.00028 -0.00013 0.00016 0.00598 D19 2.23358 -0.00001 -0.00102 -0.00010 -0.00112 2.23246 D20 -0.00388 0.00002 0.00042 0.00005 0.00047 -0.00341 D21 -3.14147 -0.00001 -0.00008 -0.00007 -0.00016 3.14155 D22 -0.56713 0.00001 0.00061 0.00032 0.00093 -0.56620 D23 0.97491 0.00000 -0.00096 -0.00029 -0.00125 0.97366 D24 -2.70319 0.00000 0.00008 0.00017 0.00026 -2.70294 D25 1.30387 0.00001 0.00053 0.00008 0.00061 1.30448 D26 2.84591 0.00000 -0.00104 -0.00053 -0.00157 2.84434 D27 -0.83219 -0.00001 0.00000 -0.00006 -0.00006 -0.83225 D28 -2.95532 0.00001 0.00118 0.00037 0.00155 -2.95378 D29 -1.41329 0.00001 -0.00039 -0.00024 -0.00063 -1.41392 D30 1.19180 0.00000 0.00065 0.00022 0.00088 1.19267 D31 1.91784 0.00000 0.00124 0.00043 0.00167 1.91951 D32 -1.20630 0.00000 0.00089 0.00036 0.00125 -1.20505 D33 -0.01177 0.00000 0.00042 -0.00008 0.00033 -0.01144 D34 -3.13592 0.00000 0.00007 -0.00015 -0.00008 -3.13600 D35 3.13116 0.00001 0.00032 0.00023 0.00055 3.13171 D36 0.00701 0.00001 -0.00002 0.00016 0.00014 0.00715 D37 -2.10693 0.00000 -0.00170 -0.00028 -0.00198 -2.10891 D38 0.01276 0.00000 -0.00150 -0.00030 -0.00180 0.01095 D39 2.07149 0.00000 -0.00165 -0.00024 -0.00188 2.06960 D40 1.01790 0.00000 -0.00137 -0.00021 -0.00158 1.01632 D41 3.13759 0.00000 -0.00117 -0.00024 -0.00140 3.13618 D42 -1.08687 0.00000 -0.00131 -0.00017 -0.00149 -1.08835 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003464 0.001800 NO RMS Displacement 0.001012 0.001200 YES Predicted change in Energy=-7.119121D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708505 0.885516 -0.513723 2 6 0 1.646214 0.240470 0.477454 3 6 0 2.303466 -0.882200 0.275715 4 6 0 -2.461644 -0.793911 -0.459934 5 6 0 -1.364446 -0.409997 0.157670 6 6 0 -0.745110 0.959378 0.028647 7 1 0 1.050475 1.896159 -0.720094 8 1 0 1.758304 0.763336 1.412619 9 1 0 -0.838843 -1.098458 0.794494 10 1 0 -1.345108 1.571700 -0.635358 11 1 0 -0.729263 1.447962 0.999715 12 1 0 0.712713 0.335759 -1.447533 13 1 0 2.957168 -1.297227 1.019174 14 1 0 2.216859 -1.431337 -0.643757 15 1 0 -3.010158 -0.134745 -1.107871 16 1 0 -2.859227 -1.784143 -0.342711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509244 0.000000 3 C 2.508373 1.316461 0.000000 4 C 3.587926 4.338564 4.822369 0.000000 5 C 2.535005 3.096682 3.700066 1.316308 0.000000 6 C 1.553260 2.537062 3.570192 2.501844 1.508447 7 H 1.086707 2.128458 3.206385 4.431607 3.452632 8 H 2.197226 1.077258 2.073052 4.872313 3.564151 9 H 2.835819 2.840554 3.192178 2.073601 1.075073 10 H 2.168633 3.458111 4.490409 2.621744 2.134570 11 H 2.161947 2.715452 3.892464 3.187117 2.136471 12 H 1.083629 2.141513 2.642631 3.511131 2.728995 13 H 3.488643 2.092026 1.073455 5.639558 4.495077 14 H 2.767644 2.092293 1.074467 4.725303 3.809353 15 H 3.901589 4.933137 5.541444 1.074798 2.094213 16 H 4.459264 5.007068 5.277248 1.073487 2.091179 6 7 8 9 10 6 C 0.000000 7 H 2.159235 0.000000 8 H 2.867210 2.516501 0.000000 9 H 2.197725 3.851133 3.254770 0.000000 10 H 1.084361 2.418940 3.805105 3.070916 0.000000 11 H 1.087170 2.515172 2.612889 2.557025 1.751581 12 H 2.166392 1.754452 3.075150 3.080744 2.534129 13 H 4.447502 4.105880 2.416194 3.807846 5.429346 14 H 3.865347 3.526828 3.042293 3.393625 4.658961 15 H 2.760294 4.556718 5.467874 3.043410 2.430559 16 H 3.483433 5.382640 5.558096 2.417716 3.693221 11 12 13 14 15 11 H 0.000000 12 H 3.050461 0.000000 13 H 4.596326 3.713336 0.000000 14 H 4.435200 2.455838 1.825208 0.000000 15 H 3.485594 3.767826 6.440859 5.405392 0.000000 16 H 4.096994 4.298066 5.993519 5.097230 1.824490 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659610 0.916418 -0.482134 2 6 0 1.696994 0.135484 0.287147 3 6 0 2.275923 -0.969717 -0.132902 4 6 0 -2.537704 -0.683579 -0.181470 5 6 0 -1.352521 -0.402095 0.317303 6 6 0 -0.702851 0.958179 0.262562 7 1 0 1.010034 1.936356 -0.615783 8 1 0 1.955566 0.539504 1.251716 9 1 0 -0.772926 -1.174028 0.790558 10 1 0 -1.362790 1.659530 -0.235861 11 1 0 -0.536034 1.326087 1.271895 12 1 0 0.515291 0.482857 -1.464706 13 1 0 3.007605 -1.486038 0.459009 14 1 0 2.043672 -1.402285 -1.088634 15 1 0 -3.142646 0.061143 -0.665850 16 1 0 -2.954480 -1.671266 -0.125372 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0072559 1.9302340 1.6596241 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6641763794 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692661220 A.U. after 8 cycles Convg = 0.7243D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003078 0.000004291 -0.000005880 2 6 -0.000010454 0.000007027 0.000006509 3 6 0.000024147 -0.000018162 -0.000005779 4 6 0.000007958 -0.000013777 0.000016118 5 6 -0.000000752 0.000011262 -0.000003210 6 6 -0.000000057 -0.000000786 0.000005628 7 1 0.000003003 0.000000010 0.000000039 8 1 -0.000002057 0.000002589 -0.000001391 9 1 0.000004553 -0.000001252 -0.000000787 10 1 0.000002493 0.000001118 -0.000001384 11 1 -0.000002803 -0.000002529 -0.000000016 12 1 0.000003154 -0.000002409 0.000001724 13 1 -0.000003870 0.000003358 0.000002886 14 1 -0.000010884 0.000004939 -0.000001593 15 1 -0.000002131 -0.000000707 -0.000005256 16 1 -0.000009221 0.000005028 -0.000007607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024147 RMS 0.000007013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000013802 RMS 0.000003020 Search for a local minimum. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 DE= -1.11D-07 DEPred=-7.12D-08 R= 1.55D+00 Trust test= 1.55D+00 RLast= 7.24D-03 DXMaxT set to 2.11D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00096 0.00142 0.00213 0.00952 0.01331 Eigenvalues --- 0.02028 0.02057 0.02270 0.02830 0.03392 Eigenvalues --- 0.03806 0.03880 0.05130 0.05547 0.06191 Eigenvalues --- 0.07896 0.08606 0.09188 0.09954 0.10466 Eigenvalues --- 0.11625 0.12045 0.13305 0.14082 0.16084 Eigenvalues --- 0.16215 0.17039 0.26173 0.29521 0.31472 Eigenvalues --- 0.35462 0.35522 0.35754 0.36029 0.36524 Eigenvalues --- 0.36594 0.36650 0.36757 0.36810 0.36988 Eigenvalues --- 0.61245 0.65898 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.04459048D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07721 -0.03078 -0.14661 0.11270 -0.01252 Iteration 1 RMS(Cart)= 0.00010378 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85206 0.00000 0.00003 -0.00003 0.00001 2.85207 R2 2.93524 0.00000 -0.00001 0.00001 0.00000 2.93524 R3 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R4 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R5 2.48775 0.00001 0.00001 0.00001 0.00002 2.48777 R6 2.03572 0.00000 -0.00001 0.00000 0.00000 2.03572 R7 9.11296 0.00000 0.00006 -0.00005 0.00001 9.11297 R8 2.02854 0.00000 0.00000 0.00000 -0.00001 2.02853 R9 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R10 2.48746 0.00000 0.00000 0.00000 0.00000 2.48746 R11 2.03107 0.00000 0.00001 0.00001 0.00001 2.03109 R12 2.02860 0.00000 0.00000 -0.00001 -0.00001 2.02859 R13 2.85055 0.00000 0.00000 0.00000 0.00000 2.85055 R14 2.03159 0.00000 0.00000 0.00001 0.00001 2.03160 R15 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R16 2.05445 0.00000 0.00000 0.00000 0.00000 2.05445 A1 1.95245 0.00000 0.00000 -0.00002 -0.00002 1.95243 A2 1.90359 0.00000 0.00000 0.00000 0.00000 1.90358 A3 1.92484 0.00000 -0.00003 -0.00001 -0.00004 1.92480 A4 1.89292 0.00000 0.00001 0.00003 0.00003 1.89296 A5 1.90569 0.00000 0.00001 0.00001 0.00002 1.90571 A6 1.88278 0.00000 0.00001 0.00000 0.00001 1.88279 A7 2.18222 0.00000 -0.00005 0.00001 -0.00004 2.18218 A8 2.01232 0.00000 0.00001 -0.00002 0.00000 2.01232 A9 2.08863 0.00001 0.00004 0.00001 0.00004 2.08868 A10 1.06379 0.00000 0.00002 0.00002 0.00004 1.06383 A11 2.12658 0.00000 0.00000 -0.00001 0.00000 2.12658 A12 2.12556 -0.00001 -0.00005 -0.00002 -0.00007 2.12549 A13 2.36666 0.00000 -0.00007 -0.00001 -0.00007 2.36659 A14 1.36859 -0.00001 -0.00007 -0.00004 -0.00011 1.36848 A15 2.03104 0.00001 0.00005 0.00002 0.00007 2.03111 A16 0.47371 0.00000 -0.00007 -0.00005 -0.00012 0.47359 A17 2.22367 0.00000 0.00001 0.00006 0.00007 2.22374 A18 1.90967 0.00001 0.00011 -0.00004 0.00006 1.90973 A19 2.12865 0.00000 0.00000 -0.00002 -0.00001 2.12864 A20 2.12530 0.00001 0.00006 0.00003 0.00009 2.12539 A21 2.02923 -0.00001 -0.00007 -0.00001 -0.00008 2.02915 A22 2.17350 0.00000 -0.00002 0.00003 0.00001 2.17351 A23 2.09286 0.00000 0.00001 0.00000 0.00001 2.09287 A24 2.01671 0.00000 0.00001 -0.00003 -0.00002 2.01669 A25 1.95081 0.00000 0.00002 -0.00001 0.00001 1.95083 A26 1.90801 0.00000 0.00001 -0.00002 -0.00001 1.90799 A27 1.89613 0.00000 0.00001 0.00001 0.00002 1.89614 A28 1.91539 0.00000 -0.00001 0.00003 0.00002 1.91541 A29 1.91512 0.00000 -0.00002 -0.00002 -0.00004 1.91508 A30 1.87679 0.00000 -0.00001 0.00001 0.00000 1.87679 D1 2.04572 0.00000 -0.00003 -0.00005 -0.00008 2.04565 D2 -1.09009 0.00000 -0.00001 -0.00008 -0.00009 -1.09018 D3 -2.14347 0.00000 -0.00002 -0.00003 -0.00005 -2.14352 D4 1.00390 0.00000 -0.00001 -0.00006 -0.00006 1.00384 D5 -0.07885 0.00000 -0.00003 -0.00004 -0.00006 -0.07891 D6 3.06853 0.00000 -0.00001 -0.00006 -0.00008 3.06845 D7 -1.18134 0.00000 0.00001 0.00001 0.00002 -1.18133 D8 2.97772 0.00000 0.00001 -0.00001 0.00000 2.97771 D9 0.93438 0.00000 0.00001 -0.00002 -0.00001 0.93437 D10 3.00162 0.00000 0.00001 0.00000 0.00001 3.00163 D11 0.87749 0.00000 0.00001 -0.00001 -0.00001 0.87748 D12 -1.16585 0.00000 0.00000 -0.00002 -0.00001 -1.16586 D13 0.95421 0.00000 -0.00001 -0.00002 -0.00003 0.95418 D14 -1.16992 0.00000 -0.00001 -0.00004 -0.00005 -1.16997 D15 3.06993 0.00000 -0.00002 -0.00004 -0.00006 3.06987 D16 -0.90312 0.00000 0.00000 -0.00002 -0.00002 -0.90314 D17 -3.13898 0.00000 0.00007 -0.00002 0.00005 -3.13893 D18 0.00598 0.00000 -0.00003 -0.00004 -0.00007 0.00591 D19 2.23246 0.00000 -0.00002 0.00001 -0.00001 2.23245 D20 -0.00341 0.00000 0.00006 0.00000 0.00006 -0.00334 D21 3.14155 0.00000 -0.00004 -0.00001 -0.00006 3.14150 D22 -0.56620 0.00000 0.00004 0.00008 0.00012 -0.56609 D23 0.97366 0.00000 -0.00002 -0.00013 -0.00015 0.97351 D24 -2.70294 0.00000 0.00005 -0.00013 -0.00008 -2.70301 D25 1.30448 0.00000 0.00008 0.00009 0.00017 1.30465 D26 2.84434 0.00000 0.00002 -0.00012 -0.00010 2.84424 D27 -0.83225 0.00000 0.00009 -0.00012 -0.00003 -0.83228 D28 -2.95378 0.00000 0.00006 0.00008 0.00014 -2.95363 D29 -1.41392 0.00000 0.00000 -0.00012 -0.00012 -1.41404 D30 1.19267 0.00000 0.00007 -0.00012 -0.00005 1.19263 D31 1.91951 0.00000 0.00007 0.00018 0.00025 1.91976 D32 -1.20505 0.00000 0.00001 0.00024 0.00025 -1.20480 D33 -0.01144 0.00000 0.00006 0.00001 0.00007 -0.01137 D34 -3.13600 0.00000 0.00000 0.00007 0.00007 -3.13594 D35 3.13171 0.00000 0.00009 -0.00007 0.00002 3.13173 D36 0.00715 0.00000 0.00003 -0.00002 0.00002 0.00717 D37 -2.10891 0.00000 -0.00012 -0.00011 -0.00023 -2.10914 D38 0.01095 0.00000 -0.00011 -0.00012 -0.00022 0.01073 D39 2.06960 0.00000 -0.00013 -0.00010 -0.00023 2.06937 D40 1.01632 0.00000 -0.00006 -0.00016 -0.00022 1.01610 D41 3.13618 0.00000 -0.00005 -0.00017 -0.00022 3.13596 D42 -1.08835 0.00000 -0.00008 -0.00015 -0.00023 -1.08858 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000429 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-3.830741D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5092 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5533 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0867 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0836 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3165 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0773 -DE/DX = 0.0 ! ! R7 R(3,4) 4.8224 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0735 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0745 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3163 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0748 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0735 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5084 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0751 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0844 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.8671 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.0675 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.2853 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.4565 -DE/DX = 0.0 ! ! A5 A(6,1,12) 109.1877 -DE/DX = 0.0 ! ! A6 A(7,1,12) 107.8755 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.032 -DE/DX = 0.0 ! ! A8 A(1,2,8) 115.2973 -DE/DX = 0.0 ! ! A9 A(3,2,8) 119.6698 -DE/DX = 0.0 ! ! A10 A(2,3,4) 60.9505 -DE/DX = 0.0 ! ! A11 A(2,3,13) 121.8442 -DE/DX = 0.0 ! ! A12 A(2,3,14) 121.7855 -DE/DX = 0.0 ! ! A13 A(4,3,13) 135.5999 -DE/DX = 0.0 ! ! A14 A(4,3,14) 78.4143 -DE/DX = 0.0 ! ! A15 A(13,3,14) 116.37 -DE/DX = 0.0 ! ! A16 A(3,4,5) 27.1419 -DE/DX = 0.0 ! ! A17 A(3,4,15) 127.4071 -DE/DX = 0.0 ! ! A18 A(3,4,16) 109.4159 -DE/DX = 0.0 ! ! A19 A(5,4,15) 121.9629 -DE/DX = 0.0 ! ! A20 A(5,4,16) 121.7707 -DE/DX = 0.0 ! ! A21 A(15,4,16) 116.2664 -DE/DX = 0.0 ! ! A22 A(4,5,6) 124.5324 -DE/DX = 0.0 ! ! A23 A(4,5,9) 119.9123 -DE/DX = 0.0 ! ! A24 A(6,5,9) 115.5487 -DE/DX = 0.0 ! ! A25 A(1,6,5) 111.7734 -DE/DX = 0.0 ! ! A26 A(1,6,10) 109.3207 -DE/DX = 0.0 ! ! A27 A(1,6,11) 108.64 -DE/DX = 0.0 ! ! A28 A(5,6,10) 109.744 -DE/DX = 0.0 ! ! A29 A(5,6,11) 109.7284 -DE/DX = 0.0 ! ! A30 A(10,6,11) 107.5323 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 117.2113 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -62.4574 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -122.8119 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 57.5193 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -4.5177 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 175.8136 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -67.686 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 170.6107 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 53.5358 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 171.98 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 50.2766 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -66.7983 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 54.6721 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -67.0312 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 175.8939 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -51.7448 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -179.8505 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 0.3425 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 127.9105 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -0.1952 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 179.9978 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -32.4411 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 55.7863 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -154.867 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 74.7413 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 162.9687 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -47.6846 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -169.2389 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -81.0115 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 68.3352 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 109.98 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -69.0441 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -0.6556 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) -179.6797 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 179.4337 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 0.4096 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -120.8314 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 0.6276 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 118.5794 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 58.231 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) 179.6901 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -62.3581 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708505 0.885516 -0.513723 2 6 0 1.646214 0.240470 0.477454 3 6 0 2.303466 -0.882200 0.275715 4 6 0 -2.461644 -0.793911 -0.459934 5 6 0 -1.364446 -0.409997 0.157670 6 6 0 -0.745110 0.959378 0.028647 7 1 0 1.050475 1.896159 -0.720094 8 1 0 1.758304 0.763336 1.412619 9 1 0 -0.838843 -1.098458 0.794494 10 1 0 -1.345108 1.571700 -0.635358 11 1 0 -0.729263 1.447962 0.999715 12 1 0 0.712713 0.335759 -1.447533 13 1 0 2.957168 -1.297227 1.019174 14 1 0 2.216859 -1.431337 -0.643757 15 1 0 -3.010158 -0.134745 -1.107871 16 1 0 -2.859227 -1.784143 -0.342711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509244 0.000000 3 C 2.508373 1.316461 0.000000 4 C 3.587926 4.338564 4.822369 0.000000 5 C 2.535005 3.096682 3.700066 1.316308 0.000000 6 C 1.553260 2.537062 3.570192 2.501844 1.508447 7 H 1.086707 2.128458 3.206385 4.431607 3.452632 8 H 2.197226 1.077258 2.073052 4.872313 3.564151 9 H 2.835819 2.840554 3.192178 2.073601 1.075073 10 H 2.168633 3.458111 4.490409 2.621744 2.134570 11 H 2.161947 2.715452 3.892464 3.187117 2.136471 12 H 1.083629 2.141513 2.642631 3.511131 2.728995 13 H 3.488643 2.092026 1.073455 5.639558 4.495077 14 H 2.767644 2.092293 1.074467 4.725303 3.809353 15 H 3.901589 4.933137 5.541444 1.074798 2.094213 16 H 4.459264 5.007068 5.277248 1.073487 2.091179 6 7 8 9 10 6 C 0.000000 7 H 2.159235 0.000000 8 H 2.867210 2.516501 0.000000 9 H 2.197725 3.851133 3.254770 0.000000 10 H 1.084361 2.418940 3.805105 3.070916 0.000000 11 H 1.087170 2.515172 2.612889 2.557025 1.751581 12 H 2.166392 1.754452 3.075150 3.080744 2.534129 13 H 4.447502 4.105880 2.416194 3.807846 5.429346 14 H 3.865347 3.526828 3.042293 3.393625 4.658961 15 H 2.760294 4.556718 5.467874 3.043410 2.430559 16 H 3.483433 5.382640 5.558096 2.417716 3.693221 11 12 13 14 15 11 H 0.000000 12 H 3.050461 0.000000 13 H 4.596326 3.713336 0.000000 14 H 4.435200 2.455838 1.825208 0.000000 15 H 3.485594 3.767826 6.440859 5.405392 0.000000 16 H 4.096994 4.298066 5.993519 5.097230 1.824490 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659610 0.916418 -0.482134 2 6 0 1.696994 0.135484 0.287147 3 6 0 2.275923 -0.969717 -0.132902 4 6 0 -2.537704 -0.683579 -0.181470 5 6 0 -1.352521 -0.402095 0.317303 6 6 0 -0.702851 0.958179 0.262562 7 1 0 1.010034 1.936356 -0.615783 8 1 0 1.955566 0.539504 1.251716 9 1 0 -0.772926 -1.174028 0.790558 10 1 0 -1.362790 1.659530 -0.235861 11 1 0 -0.536034 1.326087 1.271895 12 1 0 0.515291 0.482857 -1.464706 13 1 0 3.007605 -1.486038 0.459009 14 1 0 2.043672 -1.402285 -1.088634 15 1 0 -3.142646 0.061143 -0.665850 16 1 0 -2.954480 -1.671266 -0.125372 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0072559 1.9302340 1.6596241 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54805 -0.52245 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19628 0.29151 0.30099 0.30626 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35809 0.36382 0.37591 Alpha virt. eigenvalues -- 0.38116 0.38941 0.43552 0.50524 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86674 0.87430 0.94276 Alpha virt. eigenvalues -- 0.95010 0.96970 1.01303 1.02701 1.04079 Alpha virt. eigenvalues -- 1.08678 1.10364 1.11574 1.11997 1.14074 Alpha virt. eigenvalues -- 1.17224 1.19478 1.29575 1.31552 1.34791 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40007 1.40322 1.43619 Alpha virt. eigenvalues -- 1.44693 1.53739 1.59661 1.63879 1.66021 Alpha virt. eigenvalues -- 1.73927 1.77061 2.01320 2.08158 2.33004 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455943 0.270159 -0.078893 0.000539 -0.090469 0.248864 2 C 0.270159 5.288867 0.541990 0.000198 -0.000168 -0.091473 3 C -0.078893 0.541990 5.195634 0.000054 0.000110 0.000614 4 C 0.000539 0.000198 0.000054 5.195750 0.544558 -0.080365 5 C -0.090469 -0.000168 0.000110 0.544558 5.290711 0.265657 6 C 0.248864 -0.091473 0.000614 -0.080365 0.265657 5.462614 7 H 0.386849 -0.048693 0.001059 -0.000026 0.004086 -0.044840 8 H -0.040631 0.397759 -0.041063 0.000000 0.000154 0.000037 9 H -0.001726 0.004259 0.001673 -0.038972 0.394992 -0.039527 10 H -0.037508 0.003525 -0.000048 0.001972 -0.050610 0.393967 11 H -0.048720 -0.001454 0.000180 0.000666 -0.048366 0.383744 12 H 0.388729 -0.048850 0.001849 0.000864 -0.000313 -0.041344 13 H 0.002579 -0.051580 0.395995 0.000000 0.000002 -0.000071 14 H -0.001785 -0.054370 0.399404 0.000004 0.000066 0.000001 15 H 0.000012 -0.000001 0.000000 0.399798 -0.054815 -0.001840 16 H -0.000070 0.000001 0.000000 0.396782 -0.051784 0.002671 7 8 9 10 11 12 1 C 0.386849 -0.040631 -0.001726 -0.037508 -0.048720 0.388729 2 C -0.048693 0.397759 0.004259 0.003525 -0.001454 -0.048850 3 C 0.001059 -0.041063 0.001673 -0.000048 0.000180 0.001849 4 C -0.000026 0.000000 -0.038972 0.001972 0.000666 0.000864 5 C 0.004086 0.000154 0.394992 -0.050610 -0.048366 -0.000313 6 C -0.044840 0.000037 -0.039527 0.393967 0.383744 -0.041344 7 H 0.503832 -0.000654 0.000020 -0.002192 -0.000458 -0.021920 8 H -0.000654 0.460410 0.000078 -0.000037 0.001979 0.002209 9 H 0.000020 0.000078 0.441876 0.002173 -0.000048 0.000338 10 H -0.002192 -0.000037 0.002173 0.491672 -0.023284 -0.000745 11 H -0.000458 0.001979 -0.000048 -0.023284 0.514264 0.003157 12 H -0.021920 0.002209 0.000338 -0.000745 0.003157 0.489414 13 H -0.000063 -0.002097 0.000035 0.000001 0.000000 0.000054 14 H 0.000055 0.002299 0.000050 0.000000 0.000006 0.002247 15 H -0.000001 0.000000 0.002189 0.002396 0.000083 0.000046 16 H 0.000001 0.000000 -0.001941 0.000058 -0.000066 -0.000011 13 14 15 16 1 C 0.002579 -0.001785 0.000012 -0.000070 2 C -0.051580 -0.054370 -0.000001 0.000001 3 C 0.395995 0.399404 0.000000 0.000000 4 C 0.000000 0.000004 0.399798 0.396782 5 C 0.000002 0.000066 -0.054815 -0.051784 6 C -0.000071 0.000001 -0.001840 0.002671 7 H -0.000063 0.000055 -0.000001 0.000001 8 H -0.002097 0.002299 0.000000 0.000000 9 H 0.000035 0.000050 0.002189 -0.001941 10 H 0.000001 0.000000 0.002396 0.000058 11 H 0.000000 0.000006 0.000083 -0.000066 12 H 0.000054 0.002247 0.000046 -0.000011 13 H 0.466358 -0.021375 0.000000 0.000000 14 H -0.021375 0.464956 0.000000 0.000000 15 H 0.000000 0.000000 0.472527 -0.021967 16 H 0.000000 0.000000 -0.021967 0.467848 Mulliken atomic charges: 1 1 C -0.453873 2 C -0.210169 3 C -0.418557 4 C -0.421822 5 C -0.203812 6 C -0.458710 7 H 0.222945 8 H 0.219557 9 H 0.234533 10 H 0.218662 11 H 0.218316 12 H 0.224275 13 H 0.210161 14 H 0.208444 15 H 0.201573 16 H 0.208478 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006654 2 C 0.009388 3 C 0.000047 4 C -0.011771 5 C 0.030721 6 C -0.021731 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0269 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1587 Y= 0.2969 Z= 0.0516 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0496 YY= -37.4381 ZZ= -39.2180 XY= -0.8901 XZ= 2.1012 YZ= 0.1630 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1477 YY= 1.4638 ZZ= -0.3161 XY= -0.8901 XZ= 2.1012 YZ= 0.1630 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7460 YYY= -0.4732 ZZZ= 0.0853 XYY= -0.1308 XXY= -4.9269 XXZ= -1.0552 XZZ= 4.0052 YZZ= 0.8146 YYZ= -0.1323 XYZ= 1.8105 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8240 YYYY= -212.8997 ZZZZ= -90.0127 XXXY= -11.2264 XXXZ= 30.2886 YYYX= 2.8071 YYYZ= -1.4231 ZZZX= 2.5794 ZZZY= 2.9693 XXYY= -148.5269 XXZZ= -145.8664 YYZZ= -50.9610 XXYZ= -1.2992 YYXZ= -0.0234 ZZXY= -3.3539 N-N= 2.176641763794D+02 E-N=-9.735451706299D+02 KE= 2.312810652237D+02 1|1|UNPC-CHWS-264|FOpt|RHF|3-21G|C6H10|FC1510|01-Feb-2013|0||# opt rhf /3-21g scrf=check guess=tcheck geom=connectivity||BOAT_TS_321G||0,1|C, 0.7085046531,0.8855164718,-0.5137234926|C,1.6462138805,0.2404704261,0. 4774543875|C,2.3034660135,-0.8822002083,0.2757145708|C,-2.4616435636,- 0.7939110195,-0.4599342007|C,-1.3644458575,-0.4099969803,0.1576698208| C,-0.7451100012,0.9593778398,0.0286470915|H,1.0504746276,1.8961594656, -0.7200941963|H,1.7583039767,0.76333621,1.4126187159|H,-0.8388426789,- 1.0984575291,0.7944940446|H,-1.3451081987,1.5717001642,-0.6353575447|H ,-0.729262748,1.4479622011,0.9997145354|H,0.7127130894,0.3357585629,-1 .4475326803|H,2.9571682219,-1.2972266239,1.0191740498|H,2.2168591861,- 1.4313371334,-0.6437570268|H,-3.0101583155,-0.1347448929,-1.1078708879 |H,-2.8592270353,-1.784143034,-0.3427110272||Version=EM64W-G09RevC.01| State=1-A|HF=-231.6926612|RMSD=7.243e-009|RMSF=7.013e-006|Dipole=0.056 2966,0.1207314,0.0144273|Quadrupole=-1.2405884,1.0578084,0.18278,-0.55 0783,1.4918956,-0.0453035|PG=C01 [X(C6H10)]||@ LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 01 14:29:21 2013.