Entering Link 1 = C:\G03W\l1.exe PID= 488. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 18-Feb-2009 ****************************************** %chk=IRCsecond_i_option.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 C 4 B4 1 A3 3 D2 0 H 5 B5 4 A4 1 D3 0 H 5 B6 4 A5 1 D4 0 H 4 B7 1 A6 5 D5 0 H 5 B8 4 A7 1 D6 0 C 5 B9 4 A8 1 D7 0 C 10 B10 5 A9 4 D8 0 H 10 B11 5 A10 4 D9 0 C 11 B12 10 A11 5 D10 0 H 11 B13 10 A12 5 D11 0 H 13 B14 11 A13 10 D12 0 H 13 B15 11 A14 10 D13 0 Variables: B1 1.08416 B2 1.08372 B3 1.50615 B4 1.31659 B5 1.07181 B6 1.07393 B7 1.07598 B8 3.34205 B9 2.86381 B10 1.3166 B11 1.07176 B12 1.50615 B13 1.07598 B14 1.08418 B15 1.0837 A1 107.96029 A2 110.57155 A3 123.29696 A4 121.88322 A5 122.01112 A6 116.54187 A7 103.96885 A8 86.10573 A9 86.1034 A10 77.06129 A11 123.29859 A12 119.85861 A13 110.85087 A14 110.57243 D1 121.41428 D2 36.4771 D3 -5.70769 D4 174.25576 D5 173.68211 D6 65.58999 D7 66.43272 D8 -55.00893 D9 68.97479 D10 66.43295 D11 -107.0508 D12 156.1657 D13 36.47563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0842 estimate D2E/DX2 ! ! R2 R(1,3) 1.0837 estimate D2E/DX2 ! ! R3 R(1,4) 1.5061 estimate D2E/DX2 ! ! R4 R(1,13) 1.5716 estimate D2E/DX2 ! ! R5 R(4,5) 1.3166 estimate D2E/DX2 ! ! R6 R(4,8) 1.076 estimate D2E/DX2 ! ! R7 R(5,6) 1.0718 estimate D2E/DX2 ! ! R8 R(5,7) 1.0739 estimate D2E/DX2 ! ! R9 R(9,10) 1.074 estimate D2E/DX2 ! ! R10 R(10,11) 1.3166 estimate D2E/DX2 ! ! R11 R(10,12) 1.0718 estimate D2E/DX2 ! ! R12 R(11,13) 1.5062 estimate D2E/DX2 ! ! R13 R(11,14) 1.076 estimate D2E/DX2 ! ! R14 R(13,15) 1.0842 estimate D2E/DX2 ! ! R15 R(13,16) 1.0837 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.9603 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.846 estimate D2E/DX2 ! ! A3 A(2,1,13) 108.8136 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.5716 estimate D2E/DX2 ! ! A5 A(3,1,13) 108.6363 estimate D2E/DX2 ! ! A6 A(4,1,13) 109.9485 estimate D2E/DX2 ! ! A7 A(1,4,5) 123.297 estimate D2E/DX2 ! ! A8 A(1,4,8) 116.5419 estimate D2E/DX2 ! ! A9 A(5,4,8) 119.8607 estimate D2E/DX2 ! ! A10 A(4,5,6) 121.8832 estimate D2E/DX2 ! ! A11 A(4,5,7) 122.0111 estimate D2E/DX2 ! ! A12 A(6,5,7) 116.1056 estimate D2E/DX2 ! ! A13 A(9,10,11) 121.9935 estimate D2E/DX2 ! ! A14 A(9,10,12) 116.1165 estimate D2E/DX2 ! ! A15 A(11,10,12) 121.89 estimate D2E/DX2 ! ! A16 A(10,11,13) 123.2986 estimate D2E/DX2 ! ! A17 A(10,11,14) 119.8586 estimate D2E/DX2 ! ! A18 A(13,11,14) 116.5425 estimate D2E/DX2 ! ! A19 A(1,13,11) 109.9485 estimate D2E/DX2 ! ! A20 A(1,13,15) 108.8131 estimate D2E/DX2 ! ! A21 A(1,13,16) 108.6355 estimate D2E/DX2 ! ! A22 A(11,13,15) 110.8509 estimate D2E/DX2 ! ! A23 A(11,13,16) 110.5724 estimate D2E/DX2 ! ! A24 A(15,13,16) 107.9556 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 156.1693 estimate D2E/DX2 ! ! D2 D(2,1,4,8) -30.1486 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 36.4771 estimate D2E/DX2 ! ! D4 D(3,1,4,8) -149.8408 estimate D2E/DX2 ! ! D5 D(13,1,4,5) -83.4787 estimate D2E/DX2 ! ! D6 D(13,1,4,8) 90.2035 estimate D2E/DX2 ! ! D7 D(2,1,13,11) -179.7613 estimate D2E/DX2 ! ! D8 D(2,1,13,15) -58.1819 estimate D2E/DX2 ! ! D9 D(2,1,13,16) 59.114 estimate D2E/DX2 ! ! D10 D(3,1,13,11) -62.4591 estimate D2E/DX2 ! ! D11 D(3,1,13,15) 59.1203 estimate D2E/DX2 ! ! D12 D(3,1,13,16) 176.4163 estimate D2E/DX2 ! ! D13 D(4,1,13,11) 58.665 estimate D2E/DX2 ! ! D14 D(4,1,13,15) -179.7556 estimate D2E/DX2 ! ! D15 D(4,1,13,16) -62.4596 estimate D2E/DX2 ! ! D16 D(1,4,5,6) -5.7077 estimate D2E/DX2 ! ! D17 D(1,4,5,7) 174.2558 estimate D2E/DX2 ! ! D18 D(8,4,5,6) -179.1896 estimate D2E/DX2 ! ! D19 D(8,4,5,7) 0.7739 estimate D2E/DX2 ! ! D20 D(9,10,11,13) 174.2528 estimate D2E/DX2 ! ! D21 D(9,10,11,14) 0.7691 estimate D2E/DX2 ! ! D22 D(12,10,11,13) -5.7064 estimate D2E/DX2 ! ! D23 D(12,10,11,14) -179.1901 estimate D2E/DX2 ! ! D24 D(10,11,13,1) -83.4797 estimate D2E/DX2 ! ! D25 D(10,11,13,15) 156.1657 estimate D2E/DX2 ! ! D26 D(10,11,13,16) 36.4756 estimate D2E/DX2 ! ! D27 D(14,11,13,1) 90.2041 estimate D2E/DX2 ! ! D28 D(14,11,13,15) -30.1505 estimate D2E/DX2 ! ! D29 D(14,11,13,16) -149.8406 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084158 3 1 0 1.030907 0.000000 -0.334172 4 6 0 -0.730073 1.203415 -0.535973 5 6 0 -0.514487 1.705270 -1.733918 6 1 0 0.264829 1.336172 -2.370485 7 1 0 -1.108655 2.507107 -2.130586 8 1 0 -1.530102 1.590066 0.070811 9 1 0 -1.550421 -0.697163 -3.813451 10 6 0 -1.613830 -0.739384 -2.742137 11 6 0 -0.700914 -1.345945 -2.012682 12 1 0 -2.463618 -0.258259 -2.300496 13 6 0 -0.692251 -1.316791 -0.506836 14 1 0 0.146122 -1.807334 -2.489535 15 1 0 -0.155570 -2.169958 -0.107428 16 1 0 -1.703918 -1.347327 -0.119546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084158 0.000000 3 H 1.083716 1.753406 0.000000 4 C 1.506148 2.146169 2.142425 0.000000 5 C 2.485782 3.333796 2.693599 1.316589 0.000000 6 H 2.733988 3.713496 2.553194 2.091145 1.071814 7 H 3.471901 4.224841 3.753720 2.094212 1.073929 8 H 2.207835 2.428249 3.041561 1.075980 2.074076 9 H 4.175195 5.184247 4.388014 3.876471 3.342050 10 C 3.266566 4.218018 3.652344 3.069634 2.863807 11 C 2.520662 3.448662 2.761914 2.946312 3.069589 12 H 3.380591 4.194282 4.018064 2.873188 2.824105 13 C 1.571634 2.178168 2.175552 2.520659 3.266524 14 H 3.079869 4.007379 2.948710 3.694419 3.653183 15 H 2.178178 2.480483 2.483517 3.448673 4.218018 16 H 2.175527 2.483451 3.056243 2.761896 3.652299 6 7 8 9 10 6 H 0.000000 7 H 1.820741 0.000000 8 H 3.040751 2.421721 0.000000 9 H 3.084110 3.646168 4.507696 0.000000 10 C 2.824078 3.341991 3.653221 1.074019 0.000000 11 C 2.873053 3.876360 3.694409 2.094123 1.316601 12 H 3.160939 3.084161 3.148151 1.820879 1.071759 13 C 3.380444 4.175183 3.079852 3.471901 2.485815 14 H 3.147999 4.507517 4.572464 2.421464 2.074067 15 H 4.194176 5.184253 4.007354 4.224848 3.333880 16 H 4.017942 4.388084 2.948682 3.753826 2.693639 11 12 13 14 15 11 C 0.000000 12 H 2.091178 0.000000 13 C 1.506153 2.734126 0.000000 14 H 1.075982 3.040742 2.207848 0.000000 15 H 2.146250 3.713654 1.084180 2.428363 0.000000 16 H 2.142424 2.553381 1.083695 3.041561 1.753354 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757046 1.210056 0.210977 2 1 0 1.227855 2.106786 -0.175822 3 1 0 0.815095 1.242138 1.292662 4 6 0 1.438171 -0.024236 -0.319187 5 6 0 1.401548 -1.189323 0.292889 6 1 0 0.954272 -1.307048 1.259776 7 1 0 1.816980 -2.076678 -0.146817 8 1 0 1.883860 0.054306 -1.295366 9 1 0 -1.817324 -2.076399 0.147082 10 6 0 -1.401700 -1.189181 -0.292938 11 6 0 -1.438156 -0.024091 0.319168 12 1 0 -0.954494 -1.307067 -1.259777 13 6 0 -0.756892 1.210148 -0.210954 14 1 0 -1.883849 0.054458 1.295347 15 1 0 -1.227579 2.106987 0.175802 16 1 0 -0.814922 1.242285 -1.292617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6402221 3.4569995 2.2573767 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6523044240 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.680447628 A.U. after 11 cycles Convg = 0.5172D-08 -V/T = 2.0015 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16629 -11.16617 -11.16152 -11.16139 -11.15223 Alpha occ. eigenvalues -- -11.15170 -1.10053 -1.03783 -0.97400 -0.86389 Alpha occ. eigenvalues -- -0.75647 -0.74674 -0.65548 -0.63502 -0.59997 Alpha occ. eigenvalues -- -0.57565 -0.55175 -0.51864 -0.51255 -0.46655 Alpha occ. eigenvalues -- -0.46336 -0.36618 -0.33578 Alpha virt. eigenvalues -- 0.18189 0.19792 0.29026 0.29299 0.31773 Alpha virt. eigenvalues -- 0.32622 0.33249 0.36402 0.36647 0.37536 Alpha virt. eigenvalues -- 0.38504 0.39193 0.44628 0.50372 0.52975 Alpha virt. eigenvalues -- 0.58676 0.59561 0.86855 0.87666 0.92528 Alpha virt. eigenvalues -- 0.94255 0.97026 1.02852 1.04499 1.04527 Alpha virt. eigenvalues -- 1.07514 1.08191 1.11685 1.14164 1.18416 Alpha virt. eigenvalues -- 1.20050 1.25171 1.29849 1.32145 1.34356 Alpha virt. eigenvalues -- 1.35223 1.37683 1.39758 1.41018 1.45316 Alpha virt. eigenvalues -- 1.45716 1.51065 1.59074 1.61945 1.69083 Alpha virt. eigenvalues -- 1.76281 1.88051 1.97918 2.16045 2.35912 Alpha virt. eigenvalues -- 2.55486 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449308 0.387983 0.391679 0.284547 -0.090765 -0.002023 2 H 0.387983 0.498717 -0.023495 -0.042020 0.002783 0.000028 3 H 0.391679 -0.023495 0.496438 -0.047686 0.000372 0.001751 4 C 0.284547 -0.042020 -0.047686 5.311144 0.538680 -0.053652 5 C -0.090765 0.002783 0.000372 0.538680 5.208357 0.400873 6 H -0.002023 0.000028 0.001751 -0.053652 0.400873 0.462658 7 H 0.002616 -0.000053 0.000017 -0.050635 0.395053 -0.022174 8 H -0.037713 -0.002045 0.002053 0.403154 -0.042579 0.002277 9 H -0.000056 0.000001 0.000000 0.000120 0.000656 0.000078 10 C -0.001040 -0.000041 0.000327 -0.008831 -0.016098 0.000005 11 C -0.095364 0.003835 -0.001457 -0.013677 -0.008833 0.000274 12 H 0.000003 -0.000004 0.000025 0.000274 0.000007 0.000121 13 C 0.241754 -0.039635 -0.042380 -0.095368 -0.001040 0.000003 14 H 0.001234 -0.000042 0.000627 0.000105 -0.000013 0.000120 15 H -0.039634 -0.001026 -0.001475 0.003836 -0.000041 -0.000004 16 H -0.042381 -0.001475 0.002825 -0.001457 0.000327 0.000025 7 8 9 10 11 12 1 C 0.002616 -0.037713 -0.000056 -0.001040 -0.095364 0.000003 2 H -0.000053 -0.002045 0.000001 -0.000041 0.003835 -0.000004 3 H 0.000017 0.002053 0.000000 0.000327 -0.001457 0.000025 4 C -0.050635 0.403154 0.000120 -0.008831 -0.013677 0.000274 5 C 0.395053 -0.042579 0.000656 -0.016098 -0.008833 0.000007 6 H -0.022174 0.002277 0.000078 0.000005 0.000274 0.000121 7 H 0.472151 -0.002214 -0.000013 0.000656 0.000120 0.000078 8 H -0.002214 0.459568 0.000000 -0.000013 0.000105 0.000120 9 H -0.000013 0.000000 0.472189 0.395054 -0.050663 -0.022162 10 C 0.000656 -0.000013 0.395054 5.208375 0.538674 0.400874 11 C 0.000120 0.000105 -0.050663 0.538674 5.311128 -0.053637 12 H 0.000078 0.000120 -0.022162 0.400874 -0.053637 0.462599 13 C -0.000056 0.001234 0.002617 -0.090755 0.284537 -0.002020 14 H 0.000000 0.000003 -0.002216 -0.042583 0.403161 0.002277 15 H 0.000001 -0.000042 -0.000053 0.002782 -0.042008 0.000028 16 H 0.000000 0.000627 0.000017 0.000372 -0.047683 0.001750 13 14 15 16 1 C 0.241754 0.001234 -0.039634 -0.042381 2 H -0.039635 -0.000042 -0.001026 -0.001475 3 H -0.042380 0.000627 -0.001475 0.002825 4 C -0.095368 0.000105 0.003836 -0.001457 5 C -0.001040 -0.000013 -0.000041 0.000327 6 H 0.000003 0.000120 -0.000004 0.000025 7 H -0.000056 0.000000 0.000001 0.000000 8 H 0.001234 0.000003 -0.000042 0.000627 9 H 0.002617 -0.002216 -0.000053 0.000017 10 C -0.090755 -0.042583 0.002782 0.000372 11 C 0.284537 0.403161 -0.042008 -0.047683 12 H -0.002020 0.002277 0.000028 0.001750 13 C 5.449315 -0.037712 0.387980 0.391677 14 H -0.037712 0.459565 -0.002044 0.002053 15 H 0.387980 -0.002044 0.498722 -0.023502 16 H 0.391677 0.002053 -0.023502 0.496442 Mulliken atomic charges: 1 1 C -0.450147 2 H 0.216487 3 H 0.220377 4 C -0.228534 5 C -0.387740 6 H 0.209638 7 H 0.204452 8 H 0.215464 9 H 0.204429 10 C -0.387759 11 C -0.228511 12 H 0.209666 13 C -0.450151 14 H 0.215466 15 H 0.216481 16 H 0.220383 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.013282 2 H 0.000000 3 H 0.000000 4 C -0.013071 5 C 0.026351 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.026336 11 C -0.013046 12 H 0.000000 13 C -0.013288 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 609.7721 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1355 Z= 0.0000 Tot= 0.1355 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7773 YY= -36.5616 ZZ= -37.3391 XY= 0.0002 XZ= -2.3656 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8847 YY= 2.3311 ZZ= 1.5536 XY= 0.0002 XZ= -2.3656 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= -2.9027 ZZZ= -0.0004 XYY= 0.0008 XXY= -0.3369 XXZ= 0.0006 XZZ= -0.0003 YZZ= -0.1567 YYZ= 0.0000 XYZ= 0.1679 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -461.4793 YYYY= -310.5576 ZZZZ= -88.7269 XXXY= 0.0029 XXXZ= -17.2446 YYYX= -0.0044 YYYZ= -0.0013 ZZZX= -4.0518 ZZZY= 0.0007 XXYY= -116.4524 XXZZ= -83.7328 YYZZ= -69.2267 XXYZ= -0.0014 YYXZ= -3.4817 ZZXY= 0.0009 N-N= 2.276523044240D+02 E-N=-9.937623874599D+02 KE= 2.313362833099D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000382236 0.000084670 -0.001810105 2 1 0.000248476 -0.000054013 -0.000137686 3 1 -0.000029678 -0.000015363 -0.000329805 4 6 0.000797722 0.002170779 0.001649099 5 6 0.002739138 0.008500580 0.004829152 6 1 0.000089111 0.000797422 0.000242557 7 1 0.000422594 0.001063635 0.000776804 8 1 0.000153621 0.000098793 0.000314441 9 1 -0.000298042 -0.001302498 -0.000278646 10 6 -0.002197315 -0.009267689 -0.003638536 11 6 -0.000471112 -0.002715163 -0.000690911 12 1 -0.000208892 -0.000636422 -0.000483024 13 6 -0.001219316 0.001260338 -0.000535918 14 1 0.000000933 -0.000342926 0.000117031 15 1 -0.000257369 0.000077707 0.000098376 16 1 -0.000152109 0.000280150 -0.000122828 ------------------------------------------------------------------- Cartesian Forces: Max 0.009267689 RMS 0.002216364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040818324 RMS 0.009461163 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00685 0.00685 0.01744 0.01744 Eigenvalues --- 0.03192 0.03192 0.03192 0.03192 0.04372 Eigenvalues --- 0.04373 0.05517 0.05517 0.08849 0.08849 Eigenvalues --- 0.12519 0.12519 0.15940 0.15940 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21935 0.21935 Eigenvalues --- 0.22015 0.22015 0.25891 0.31740 0.31741 Eigenvalues --- 0.35494 0.35497 0.35549 0.35552 0.36484 Eigenvalues --- 0.36484 0.36727 0.36738 0.37002 0.37009 Eigenvalues --- 0.62786 0.627891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.40364243D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.523 Iteration 1 RMS(Cart)= 0.22126418 RMS(Int)= 0.00603320 Iteration 2 RMS(Cart)= 0.01146351 RMS(Int)= 0.00059202 Iteration 3 RMS(Cart)= 0.00005094 RMS(Int)= 0.00059138 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04876 -0.00014 0.00000 -0.00019 -0.00019 2.04858 R2 2.04793 0.00007 0.00000 0.00010 0.00010 2.04803 R3 2.84621 0.00528 0.00000 0.00785 0.00785 2.85406 R4 2.96996 0.01450 0.00000 0.02588 0.02588 2.99584 R5 2.48799 -0.00084 0.00000 -0.00066 -0.00066 2.48733 R6 2.03331 0.00010 0.00000 0.00013 0.00013 2.03344 R7 2.02544 -0.00035 0.00000 -0.00046 -0.00046 2.02498 R8 2.02943 0.00027 0.00000 0.00036 0.00036 2.02979 R9 2.02960 0.00021 0.00000 0.00027 0.00027 2.02987 R10 2.48801 -0.00085 0.00000 -0.00067 -0.00067 2.48734 R11 2.02533 -0.00032 0.00000 -0.00041 -0.00041 2.02492 R12 2.84622 0.00527 0.00000 0.00784 0.00784 2.85406 R13 2.03331 0.00010 0.00000 0.00013 0.00013 2.03344 R14 2.04880 -0.00015 0.00000 -0.00020 -0.00020 2.04860 R15 2.04789 0.00009 0.00000 0.00012 0.00012 2.04801 A1 1.88426 0.00543 0.00000 -0.00594 -0.00647 1.87780 A2 1.93463 -0.01423 0.00000 -0.04057 -0.03948 1.89515 A3 1.89916 -0.01567 0.00000 -0.04374 -0.04274 1.85641 A4 1.92984 -0.00956 0.00000 -0.00266 -0.00461 1.92523 A5 1.89606 -0.00759 0.00000 0.00169 0.00006 1.89612 A6 1.91896 0.04081 0.00000 0.08937 0.08895 2.00792 A7 2.15194 0.01156 0.00000 0.02469 0.02430 2.17624 A8 2.03404 -0.00597 0.00000 -0.01133 -0.01172 2.02232 A9 2.09196 -0.00508 0.00000 -0.00844 -0.00883 2.08314 A10 2.12726 0.00075 0.00000 0.00203 0.00201 2.12927 A11 2.12950 -0.00083 0.00000 -0.00223 -0.00225 2.12724 A12 2.02643 0.00007 0.00000 0.00020 0.00018 2.02660 A13 2.12919 -0.00079 0.00000 -0.00212 -0.00214 2.12704 A14 2.02662 0.00005 0.00000 0.00014 0.00011 2.02673 A15 2.12738 0.00074 0.00000 0.00199 0.00196 2.12935 A16 2.15197 0.01156 0.00000 0.02468 0.02429 2.17625 A17 2.09193 -0.00507 0.00000 -0.00843 -0.00882 2.08311 A18 2.03405 -0.00597 0.00000 -0.01133 -0.01172 2.02233 A19 1.91896 0.04082 0.00000 0.08937 0.08896 2.00792 A20 1.89915 -0.01567 0.00000 -0.04374 -0.04274 1.85641 A21 1.89605 -0.00759 0.00000 0.00169 0.00006 1.89611 A22 1.93471 -0.01424 0.00000 -0.04061 -0.03952 1.89520 A23 1.92985 -0.00956 0.00000 -0.00267 -0.00461 1.92524 A24 1.88418 0.00544 0.00000 -0.00591 -0.00644 1.87774 D1 2.72567 -0.00853 0.00000 -0.07837 -0.07801 2.64766 D2 -0.52619 -0.00347 0.00000 -0.02744 -0.02709 -0.55328 D3 0.63665 0.00014 0.00000 -0.04286 -0.04271 0.59393 D4 -2.61522 0.00520 0.00000 0.00807 0.00820 -2.60701 D5 -1.45698 -0.01058 0.00000 -0.10067 -0.10116 -1.55814 D6 1.57435 -0.00551 0.00000 -0.04974 -0.05024 1.52411 D7 -3.13743 0.00698 0.00000 0.05621 0.05649 -3.08093 D8 -1.01547 0.00489 0.00000 0.03403 0.03342 -0.98205 D9 1.03173 -0.00155 0.00000 0.00363 0.00304 1.03477 D10 -1.09012 0.00053 0.00000 0.02576 0.02607 -1.06405 D11 1.03184 -0.00156 0.00000 0.00359 0.00300 1.03484 D12 3.07904 -0.00800 0.00000 -0.02682 -0.02739 3.05166 D13 1.02390 0.00906 0.00000 0.07835 0.07953 1.10343 D14 -3.13733 0.00697 0.00000 0.05617 0.05646 -3.08087 D15 -1.09013 0.00053 0.00000 0.02577 0.02607 -1.06405 D16 -0.09962 0.00202 0.00000 0.02158 0.02160 -0.07802 D17 3.04134 0.00371 0.00000 0.03497 0.03499 3.07632 D18 -3.12745 -0.00319 0.00000 -0.03088 -0.03090 3.12484 D19 0.01351 -0.00151 0.00000 -0.01749 -0.01751 -0.00400 D20 3.04129 0.00371 0.00000 0.03499 0.03501 3.07629 D21 0.01342 -0.00150 0.00000 -0.01746 -0.01747 -0.00405 D22 -0.09959 0.00202 0.00000 0.02157 0.02159 -0.07801 D23 -3.12746 -0.00319 0.00000 -0.03088 -0.03089 3.12484 D24 -1.45700 -0.01057 0.00000 -0.10066 -0.10115 -1.55814 D25 2.72561 -0.00853 0.00000 -0.07835 -0.07799 2.64761 D26 0.63662 0.00014 0.00000 -0.04285 -0.04270 0.59392 D27 1.57436 -0.00551 0.00000 -0.04974 -0.05024 1.52412 D28 -0.52623 -0.00347 0.00000 -0.02743 -0.02708 -0.55331 D29 -2.61521 0.00520 0.00000 0.00807 0.00821 -2.60701 Item Value Threshold Converged? Maximum Force 0.040818 0.000450 NO RMS Force 0.009461 0.000300 NO Maximum Displacement 0.801428 0.001800 NO RMS Displacement 0.222575 0.001200 NO Predicted change in Energy=-1.471068D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011443 0.033630 -0.050561 2 1 0 -0.014841 -0.013528 1.032468 3 1 0 1.022345 0.021638 -0.375666 4 6 0 -0.680630 1.318178 -0.478510 5 6 0 -0.414132 1.966642 -1.592492 6 1 0 0.365993 1.655430 -2.257938 7 1 0 -0.959229 2.845929 -1.881372 8 1 0 -1.463591 1.677194 0.166440 9 1 0 -1.646232 -1.121261 -3.914266 10 6 0 -1.700571 -1.022341 -2.846048 11 6 0 -0.745708 -1.468087 -2.057347 12 1 0 -2.581801 -0.550412 -2.460151 13 6 0 -0.717468 -1.292161 -0.557593 14 1 0 0.114080 -1.949255 -2.489926 15 1 0 -0.165135 -2.117653 -0.123193 16 1 0 -1.723617 -1.324075 -0.156121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084060 0.000000 3 H 1.083769 1.749238 0.000000 4 C 1.510303 2.121266 2.142829 0.000000 5 C 2.505243 3.312238 2.706874 1.316238 0.000000 6 H 2.764996 3.709073 2.577405 2.091775 1.071572 7 H 3.487003 4.190325 3.764359 2.092764 1.074118 8 H 2.203889 2.389021 3.035559 1.076048 2.068571 9 H 4.351382 5.325287 4.577030 4.322923 4.055101 10 C 3.432634 4.347675 3.821904 3.481889 3.487169 11 C 2.611798 3.492401 2.858906 3.203160 3.481866 12 H 3.571270 4.367598 4.202640 3.321593 3.433246 13 C 1.585332 2.157981 2.187720 2.611797 3.432612 14 H 3.146123 4.021307 3.029762 3.918351 4.051992 15 H 2.157989 2.405302 2.459760 3.492409 4.347677 16 H 2.187704 2.459714 3.065853 2.858891 3.821875 6 7 8 9 10 6 H 0.000000 7 H 1.820797 0.000000 8 H 3.037344 2.411194 0.000000 9 H 3.808212 4.510346 4.951451 0.000000 10 C 3.433223 4.055083 4.052004 1.074163 0.000000 11 C 3.321516 4.322880 3.918339 2.092696 1.316245 12 H 3.687291 3.808261 3.620995 1.820880 1.071541 13 C 3.571183 4.351394 3.146107 3.486984 2.505258 14 H 3.620915 4.951375 4.764079 2.411020 2.068562 15 H 4.367537 5.325309 4.021285 4.190308 3.312282 16 H 4.202565 4.577086 3.029732 3.764409 2.706895 11 12 13 14 15 11 C 0.000000 12 H 2.091797 0.000000 13 C 1.510301 2.765078 0.000000 14 H 1.076049 3.037338 2.203895 0.000000 15 H 2.121309 3.709163 1.084072 2.389088 0.000000 16 H 2.142827 2.577516 1.083759 3.035560 1.749204 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768653 1.155547 -0.193702 2 1 0 -1.184686 2.072784 0.207271 3 1 0 -0.853860 1.201693 -1.273130 4 6 0 -1.563870 -0.009732 0.345527 5 6 0 -1.721788 -1.159882 -0.274715 6 1 0 -1.343191 -1.328814 -1.262841 7 1 0 -2.248200 -1.980218 0.176581 8 1 0 -1.975106 0.118658 1.331570 9 1 0 2.248285 -1.980106 -0.176747 10 6 0 1.721821 -1.159852 0.274746 11 6 0 1.563860 -0.009710 -0.345515 12 1 0 1.343265 -1.328855 1.262842 13 6 0 0.768620 1.155565 0.193685 14 1 0 1.975111 0.118659 -1.331555 15 1 0 1.184627 2.072841 -0.207256 16 1 0 0.853813 1.201742 1.273104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8982949 2.7200964 1.9632675 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0117566477 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.686942408 A.U. after 12 cycles Convg = 0.9183D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000824727 -0.005109715 -0.002703527 2 1 0.002163504 -0.000926850 0.000801897 3 1 -0.000055526 -0.000282697 -0.001363951 4 6 -0.005558640 -0.006016873 -0.004050794 5 6 0.001317295 0.003050752 0.002054761 6 1 0.000119378 -0.001762026 -0.001647854 7 1 0.000798393 0.000502870 0.001087498 8 1 -0.000825155 -0.000658907 -0.000181188 9 1 -0.000281506 -0.001347619 0.000430500 10 6 -0.000883032 -0.003685383 -0.001033632 11 6 0.004260534 0.008064358 0.000498891 12 1 -0.000428899 0.002235421 0.000843000 13 6 -0.000554601 0.004685106 0.003440799 14 1 0.000775849 0.000739549 0.000045096 15 1 -0.001114504 -0.000734171 0.002086225 16 1 -0.000557819 0.001246187 -0.000307720 ------------------------------------------------------------------- Cartesian Forces: Max 0.008064358 RMS 0.002500966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011830821 RMS 0.002308838 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 4.42D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00236 0.00685 0.00777 0.01731 0.01829 Eigenvalues --- 0.03177 0.03192 0.03192 0.03200 0.03844 Eigenvalues --- 0.04418 0.05438 0.05762 0.09633 0.09660 Eigenvalues --- 0.13064 0.13066 0.15981 0.15983 0.15997 Eigenvalues --- 0.16000 0.16000 0.16002 0.21922 0.22004 Eigenvalues --- 0.22039 0.25017 0.31575 0.31741 0.35475 Eigenvalues --- 0.35495 0.35547 0.35551 0.36482 0.36484 Eigenvalues --- 0.36723 0.36736 0.36922 0.37005 0.48219 Eigenvalues --- 0.62787 0.627971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.17361249D-03. Quartic linear search produced a step of -0.12081. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.722 Iteration 1 RMS(Cart)= 0.03839390 RMS(Int)= 0.00070695 Iteration 2 RMS(Cart)= 0.00181092 RMS(Int)= 0.00005924 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00005923 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04858 0.00083 0.00002 0.00146 0.00148 2.05006 R2 2.04803 0.00036 -0.00001 0.00064 0.00063 2.04865 R3 2.85406 -0.00154 -0.00095 -0.00255 -0.00350 2.85056 R4 2.99584 -0.01183 -0.00313 -0.02697 -0.03009 2.96575 R5 2.48733 0.00007 0.00008 0.00003 0.00011 2.48744 R6 2.03344 0.00027 -0.00002 0.00047 0.00046 2.03390 R7 2.02498 0.00162 0.00006 0.00271 0.00277 2.02775 R8 2.02979 -0.00029 -0.00004 -0.00046 -0.00051 2.02928 R9 2.02987 -0.00032 -0.00003 -0.00053 -0.00056 2.02932 R10 2.48734 0.00006 0.00008 0.00002 0.00010 2.48745 R11 2.02492 0.00164 0.00005 0.00275 0.00280 2.02772 R12 2.85406 -0.00154 -0.00095 -0.00255 -0.00350 2.85056 R13 2.03344 0.00027 -0.00002 0.00047 0.00046 2.03389 R14 2.04860 0.00083 0.00002 0.00144 0.00147 2.05007 R15 2.04801 0.00037 -0.00001 0.00065 0.00064 2.04865 A1 1.87780 -0.00118 0.00078 0.00128 0.00204 1.87984 A2 1.89515 0.00286 0.00477 0.00841 0.01305 1.90819 A3 1.85641 0.00160 0.00516 0.00069 0.00581 1.86222 A4 1.92523 0.00254 0.00056 0.00552 0.00619 1.93142 A5 1.89612 0.00218 -0.00001 0.00312 0.00325 1.89937 A6 2.00792 -0.00774 -0.01075 -0.01811 -0.02882 1.97910 A7 2.17624 0.00041 -0.00294 0.00298 -0.00008 2.17616 A8 2.02232 -0.00043 0.00142 -0.00162 -0.00033 2.02199 A9 2.08314 0.00008 0.00107 0.00069 0.00163 2.08477 A10 2.12927 -0.00020 -0.00024 -0.00066 -0.00091 2.12836 A11 2.12724 -0.00033 0.00027 -0.00137 -0.00110 2.12614 A12 2.02660 0.00053 -0.00002 0.00210 0.00207 2.02868 A13 2.12704 -0.00030 0.00026 -0.00126 -0.00101 2.12604 A14 2.02673 0.00052 -0.00001 0.00203 0.00201 2.02874 A15 2.12935 -0.00021 -0.00024 -0.00071 -0.00095 2.12840 A16 2.17625 0.00041 -0.00293 0.00297 -0.00008 2.17617 A17 2.08311 0.00009 0.00107 0.00070 0.00164 2.08475 A18 2.02233 -0.00043 0.00142 -0.00163 -0.00033 2.02200 A19 2.00792 -0.00773 -0.01075 -0.01811 -0.02882 1.97910 A20 1.85641 0.00160 0.00516 0.00069 0.00581 1.86222 A21 1.89611 0.00218 -0.00001 0.00313 0.00326 1.89937 A22 1.89520 0.00286 0.00477 0.00838 0.01301 1.90821 A23 1.92524 0.00254 0.00056 0.00551 0.00618 1.93142 A24 1.87774 -0.00117 0.00078 0.00131 0.00208 1.87982 D1 2.64766 -0.00064 0.00942 -0.06376 -0.05431 2.59335 D2 -0.55328 0.00070 0.00327 -0.02331 -0.02002 -0.57330 D3 0.59393 -0.00238 0.00516 -0.07348 -0.06836 0.52557 D4 -2.60701 -0.00103 -0.00099 -0.03302 -0.03406 -2.64108 D5 -1.55814 -0.00152 0.01222 -0.06848 -0.05623 -1.61437 D6 1.52411 -0.00017 0.00607 -0.02803 -0.02194 1.50217 D7 -3.08093 0.00027 -0.00682 0.06984 0.06300 -3.01794 D8 -0.98205 0.00028 -0.00404 0.06981 0.06585 -0.91620 D9 1.03477 0.00080 -0.00037 0.07321 0.07289 1.10767 D10 -1.06405 0.00078 -0.00315 0.07319 0.07000 -0.99404 D11 1.03484 0.00079 -0.00036 0.07316 0.07286 1.10770 D12 3.05166 0.00131 0.00331 0.07656 0.07990 3.13156 D13 1.10343 0.00025 -0.00961 0.06982 0.06011 1.16353 D14 -3.08087 0.00026 -0.00682 0.06979 0.06296 -3.01791 D15 -1.06405 0.00078 -0.00315 0.07319 0.07000 -0.99405 D16 -0.07802 0.00219 -0.00261 0.04859 0.04599 -0.03203 D17 3.07632 0.00185 -0.00423 0.04227 0.03805 3.11437 D18 3.12484 0.00081 0.00373 0.00689 0.01062 3.13546 D19 -0.00400 0.00047 0.00211 0.00057 0.00268 -0.00132 D20 3.07629 0.00185 -0.00423 0.04230 0.03808 3.11437 D21 -0.00405 0.00048 0.00211 0.00062 0.00272 -0.00133 D22 -0.07801 0.00219 -0.00261 0.04857 0.04598 -0.03203 D23 3.12484 0.00081 0.00373 0.00689 0.01062 3.13545 D24 -1.55814 -0.00152 0.01222 -0.06848 -0.05623 -1.61438 D25 2.64761 -0.00064 0.00942 -0.06374 -0.05429 2.59333 D26 0.59392 -0.00238 0.00516 -0.07347 -0.06835 0.52557 D27 1.52412 -0.00017 0.00607 -0.02804 -0.02195 1.50216 D28 -0.55331 0.00070 0.00327 -0.02330 -0.02001 -0.57332 D29 -2.60701 -0.00103 -0.00099 -0.03303 -0.03407 -2.64108 Item Value Threshold Converged? Maximum Force 0.011831 0.000450 NO RMS Force 0.002309 0.000300 NO Maximum Displacement 0.120894 0.001800 NO RMS Displacement 0.038909 0.001200 NO Predicted change in Energy=-1.714806D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004005 0.021698 -0.066907 2 1 0 0.048230 -0.026741 1.015953 3 1 0 1.021844 0.003053 -0.439641 4 6 0 -0.691547 1.294281 -0.481835 5 6 0 -0.431331 1.964982 -1.584141 6 1 0 0.335808 1.657132 -2.268345 7 1 0 -0.972775 2.854331 -1.846909 8 1 0 -1.466424 1.642518 0.178998 9 1 0 -1.620501 -1.149106 -3.914877 10 6 0 -1.681813 -1.023113 -2.850190 11 6 0 -0.731573 -1.449290 -2.045169 12 1 0 -2.562633 -0.534571 -2.480246 13 6 0 -0.734855 -1.277164 -0.546576 14 1 0 0.132521 -1.939356 -2.459390 15 1 0 -0.221327 -2.115375 -0.087676 16 1 0 -1.749609 -1.263412 -0.165326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084844 0.000000 3 H 1.084100 1.751446 0.000000 4 C 1.508452 2.129728 2.145870 0.000000 5 C 2.503572 3.310201 2.696435 1.316294 0.000000 6 H 2.762439 3.701992 2.559449 2.092543 1.073037 7 H 3.485157 4.187960 3.753491 2.091954 1.073849 8 H 2.202201 2.404391 3.043359 1.076291 2.069797 9 H 4.337820 5.325172 4.515166 4.314960 4.067431 10 C 3.417643 4.351192 3.764775 3.458331 3.477829 11 C 2.572625 3.464420 2.785946 3.157974 3.458315 12 H 3.566689 4.392938 4.159517 3.292310 3.404881 13 C 1.569407 2.149017 2.176323 2.572625 3.417627 14 H 3.096163 3.967772 2.939939 3.878946 4.040773 15 H 2.149020 2.377615 2.481349 3.464423 4.351187 16 H 2.176317 2.481330 3.059433 2.785941 3.764760 6 7 8 9 10 6 H 0.000000 7 H 1.822988 0.000000 8 H 3.039365 2.411738 0.000000 9 H 3.796470 4.552313 4.957492 0.000000 10 C 3.404858 4.067417 4.040788 1.073868 0.000000 11 C 3.292260 4.314933 3.878944 2.091917 1.316299 12 H 3.639976 3.796501 3.607350 1.823029 1.073021 13 C 3.566637 4.337825 3.096158 3.485143 2.503580 14 H 3.607292 4.957444 4.727319 2.411643 2.069791 15 H 4.392895 5.325182 3.967764 4.187939 3.310218 16 H 4.159475 4.515197 2.939929 3.753515 2.696449 11 12 13 14 15 11 C 0.000000 12 H 2.092554 0.000000 13 C 1.508449 2.762480 0.000000 14 H 1.076291 3.039360 2.202203 0.000000 15 H 2.129741 3.702033 1.084849 2.404416 0.000000 16 H 2.145870 2.559506 1.084097 3.043361 1.751433 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753831 1.151311 -0.217982 2 1 0 -1.180917 2.083271 0.136891 3 1 0 -0.804867 1.156448 -1.300868 4 6 0 -1.540511 -0.005392 0.346467 5 6 0 -1.718891 -1.158343 -0.263053 6 1 0 -1.328222 -1.348282 -1.244230 7 1 0 -2.267945 -1.960769 0.192804 8 1 0 -1.954994 0.143689 1.328497 9 1 0 2.268000 -1.960697 -0.192887 10 6 0 1.718912 -1.158324 0.263067 11 6 0 1.540504 -0.005376 -0.346460 12 1 0 1.328275 -1.348296 1.244233 13 6 0 0.753810 1.151319 0.217974 14 1 0 1.954988 0.143692 -1.328491 15 1 0 1.180882 2.083296 -0.136889 16 1 0 0.804840 1.156476 1.300858 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9165834 2.7596320 1.9883579 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.8374664395 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.688654602 A.U. after 10 cycles Convg = 0.8692D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099253 -0.003417453 -0.001249789 2 1 0.001791741 0.001047692 0.000330394 3 1 -0.000321516 0.000349269 -0.000914363 4 6 -0.001107812 -0.001309093 -0.000943846 5 6 0.000884297 0.001783098 0.001372511 6 1 0.000055625 -0.000530232 -0.000344594 7 1 0.000037968 -0.000020256 0.000253153 8 1 -0.000865534 -0.000786237 -0.000369562 9 1 0.000089280 -0.000192804 0.000140097 10 6 -0.000528946 -0.002321775 -0.000476298 11 6 0.000808487 0.001776610 0.000135266 12 1 -0.000073626 0.000550287 0.000319603 13 6 0.000275016 0.002823367 0.002283197 14 1 0.000752131 0.000967888 0.000055227 15 1 -0.001605282 -0.001341342 0.000180514 16 1 -0.000291082 0.000620981 -0.000771509 ------------------------------------------------------------------- Cartesian Forces: Max 0.003417453 RMS 0.001125646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002686290 RMS 0.000717585 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 9.98D-01 RLast= 2.81D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00242 0.00642 0.00685 0.01728 0.02162 Eigenvalues --- 0.03171 0.03192 0.03192 0.03423 0.04011 Eigenvalues --- 0.04652 0.05475 0.05858 0.09367 0.10082 Eigenvalues --- 0.12892 0.13172 0.15949 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.21527 0.22001 Eigenvalues --- 0.22006 0.25616 0.31545 0.31741 0.35468 Eigenvalues --- 0.35495 0.35550 0.35555 0.36480 0.36484 Eigenvalues --- 0.36723 0.36736 0.36931 0.37005 0.42880 Eigenvalues --- 0.62787 0.628161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.43221076D-03. Quartic linear search produced a step of 0.79479. Iteration 1 RMS(Cart)= 0.08327219 RMS(Int)= 0.00302946 Iteration 2 RMS(Cart)= 0.00679300 RMS(Int)= 0.00012803 Iteration 3 RMS(Cart)= 0.00001978 RMS(Int)= 0.00012775 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05006 0.00036 0.00118 0.00059 0.00177 2.05183 R2 2.04865 0.00001 0.00050 -0.00052 -0.00002 2.04863 R3 2.85056 -0.00026 -0.00278 -0.00070 -0.00348 2.84708 R4 2.96575 -0.00269 -0.02392 -0.00050 -0.02442 2.94133 R5 2.48744 -0.00025 0.00009 -0.00063 -0.00054 2.48689 R6 2.03390 0.00014 0.00036 0.00027 0.00064 2.03453 R7 2.02775 0.00041 0.00220 -0.00021 0.00199 2.02973 R8 2.02928 -0.00010 -0.00040 -0.00015 -0.00055 2.02873 R9 2.02932 -0.00011 -0.00044 -0.00015 -0.00059 2.02873 R10 2.48745 -0.00026 0.00008 -0.00063 -0.00055 2.48689 R11 2.02772 0.00042 0.00222 -0.00020 0.00202 2.02974 R12 2.85056 -0.00026 -0.00278 -0.00069 -0.00348 2.84708 R13 2.03389 0.00014 0.00036 0.00027 0.00064 2.03453 R14 2.05007 0.00035 0.00117 0.00059 0.00176 2.05183 R15 2.04865 0.00001 0.00051 -0.00052 -0.00002 2.04863 A1 1.87984 -0.00047 0.00162 -0.00223 -0.00092 1.87892 A2 1.90819 -0.00035 0.01037 -0.00947 0.00121 1.90941 A3 1.86222 0.00115 0.00462 0.02345 0.02806 1.89028 A4 1.93142 0.00038 0.00492 -0.00435 0.00042 1.93183 A5 1.89937 0.00078 0.00259 0.00703 0.00927 1.90865 A6 1.97910 -0.00142 -0.02291 -0.01305 -0.03593 1.94317 A7 2.17616 0.00089 -0.00006 0.00054 0.00034 2.17650 A8 2.02199 -0.00069 -0.00026 -0.00222 -0.00261 2.01938 A9 2.08477 -0.00019 0.00130 0.00103 0.00220 2.08697 A10 2.12836 -0.00017 -0.00072 -0.00170 -0.00248 2.12588 A11 2.12614 -0.00011 -0.00088 0.00043 -0.00051 2.12563 A12 2.02868 0.00028 0.00165 0.00132 0.00291 2.03159 A13 2.12604 -0.00010 -0.00080 0.00046 -0.00039 2.12564 A14 2.02874 0.00027 0.00160 0.00130 0.00284 2.03158 A15 2.12840 -0.00018 -0.00076 -0.00171 -0.00252 2.12588 A16 2.17617 0.00089 -0.00007 0.00054 0.00034 2.17651 A17 2.08475 -0.00019 0.00130 0.00104 0.00221 2.08696 A18 2.02200 -0.00069 -0.00026 -0.00222 -0.00262 2.01938 A19 1.97910 -0.00142 -0.02290 -0.01306 -0.03593 1.94317 A20 1.86222 0.00115 0.00462 0.02345 0.02806 1.89028 A21 1.89937 0.00078 0.00259 0.00703 0.00928 1.90865 A22 1.90821 -0.00035 0.01034 -0.00946 0.00119 1.90940 A23 1.93142 0.00038 0.00492 -0.00436 0.00041 1.93183 A24 1.87982 -0.00047 0.00165 -0.00223 -0.00090 1.87892 D1 2.59335 -0.00139 -0.04317 -0.07974 -0.12291 2.47044 D2 -0.57330 -0.00099 -0.01591 -0.10995 -0.12588 -0.69918 D3 0.52557 -0.00082 -0.05433 -0.06851 -0.12278 0.40279 D4 -2.64108 -0.00042 -0.02707 -0.09873 -0.12574 -2.76682 D5 -1.61437 -0.00109 -0.04469 -0.06497 -0.10970 -1.72407 D6 1.50217 -0.00069 -0.01744 -0.09518 -0.11267 1.38950 D7 -3.01794 0.00041 0.05007 0.07896 0.12895 -2.88898 D8 -0.91620 -0.00011 0.05234 0.07522 0.12720 -0.78900 D9 1.10767 0.00033 0.05794 0.08845 0.14628 1.25394 D10 -0.99404 0.00085 0.05564 0.09218 0.14800 -0.84604 D11 1.10770 0.00033 0.05790 0.08845 0.14625 1.25394 D12 3.13156 0.00077 0.06350 0.10167 0.16532 -2.98630 D13 1.16353 0.00092 0.04777 0.08270 0.13068 1.29421 D14 -3.01791 0.00041 0.05004 0.07896 0.12893 -2.88898 D15 -0.99405 0.00085 0.05564 0.09219 0.14801 -0.84604 D16 -0.03203 0.00057 0.03655 -0.01885 0.01771 -0.01432 D17 3.11437 0.00032 0.03024 -0.03176 -0.00150 3.11287 D18 3.13546 0.00017 0.00844 0.01242 0.02085 -3.12688 D19 -0.00132 -0.00008 0.00213 -0.00049 0.00163 0.00031 D20 3.11437 0.00032 0.03026 -0.03177 -0.00150 3.11286 D21 -0.00133 -0.00008 0.00216 -0.00051 0.00164 0.00031 D22 -0.03203 0.00057 0.03654 -0.01883 0.01772 -0.01431 D23 3.13545 0.00017 0.00844 0.01243 0.02086 -3.12687 D24 -1.61438 -0.00109 -0.04469 -0.06497 -0.10971 -1.72408 D25 2.59333 -0.00139 -0.04315 -0.07975 -0.12290 2.47043 D26 0.52557 -0.00082 -0.05432 -0.06853 -0.12279 0.40278 D27 1.50216 -0.00069 -0.01745 -0.09518 -0.11268 1.38948 D28 -0.57332 -0.00099 -0.01590 -0.10995 -0.12587 -0.69919 D29 -2.64108 -0.00042 -0.02708 -0.09874 -0.12576 -2.76684 Item Value Threshold Converged? Maximum Force 0.002686 0.000450 NO RMS Force 0.000718 0.000300 NO Maximum Displacement 0.260437 0.001800 NO RMS Displacement 0.085961 0.001200 NO Predicted change in Energy=-1.368720D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037866 0.007958 -0.108676 2 1 0 0.186048 -0.030254 0.966268 3 1 0 1.015227 -0.024154 -0.576632 4 6 0 -0.683408 1.280527 -0.469516 5 6 0 -0.431367 2.007753 -1.536985 6 1 0 0.338407 1.738996 -2.236188 7 1 0 -0.992826 2.894524 -1.762657 8 1 0 -1.472644 1.575985 0.200513 9 1 0 -1.573843 -1.231666 -3.925397 10 6 0 -1.670586 -1.083644 -2.866504 11 6 0 -0.728223 -1.453786 -2.025777 12 1 0 -2.572123 -0.605440 -2.531508 13 6 0 -0.779425 -1.246415 -0.534386 14 1 0 0.167251 -1.918103 -2.402161 15 1 0 -0.358065 -2.113587 -0.034995 16 1 0 -1.804267 -1.138825 -0.197676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085782 0.000000 3 H 1.084089 1.751604 0.000000 4 C 1.506609 2.129688 2.144534 0.000000 5 C 2.501885 3.286480 2.672744 1.316007 0.000000 6 H 2.759189 3.661855 2.514142 2.091753 1.074089 7 H 3.482850 4.170264 3.735989 2.091158 1.073558 8 H 2.199079 2.432620 3.058415 1.076628 2.071131 9 H 4.324538 5.335634 4.401772 4.364299 4.183730 10 C 3.422867 4.387125 3.685055 3.508473 3.586087 11 C 2.529597 3.437247 2.680203 3.146494 3.508460 12 H 3.613642 4.491411 4.126562 3.372822 3.521461 13 C 1.556485 2.159432 2.171747 2.529597 3.422859 14 H 2.997753 3.861429 2.763813 3.832750 4.064384 15 H 2.159431 2.374628 2.558326 3.437246 4.387116 16 H 2.171747 2.558329 3.055429 2.680202 3.685045 6 7 8 9 10 6 H 0.000000 7 H 1.825283 0.000000 8 H 3.040394 2.413050 0.000000 9 H 3.915989 4.694728 4.991621 0.000000 10 C 3.521456 4.183738 4.064407 1.073556 0.000000 11 C 3.372808 4.364292 3.832759 2.091164 1.316008 12 H 3.748971 3.916000 3.664889 1.825280 1.074090 13 C 3.613635 4.324531 2.997761 3.482854 2.501887 14 H 3.664863 4.991605 4.655300 2.413059 2.071131 15 H 4.491405 5.335627 3.861436 4.170267 3.286478 16 H 4.126553 4.401762 2.763824 3.735989 2.672744 11 12 13 14 15 11 C 0.000000 12 H 2.091750 0.000000 13 C 1.506609 2.759186 0.000000 14 H 1.076629 3.040392 2.199078 0.000000 15 H 2.129687 3.661849 1.085782 2.432621 0.000000 16 H 2.144534 2.514135 1.084089 3.058416 1.751606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732797 1.129096 0.262061 2 1 0 1.187315 2.080755 0.003834 3 1 0 0.727769 1.049761 1.343231 4 6 0 1.533821 0.009451 -0.350009 5 6 0 1.777602 -1.144022 0.234753 6 1 0 1.420184 -1.364180 1.223413 7 1 0 2.333373 -1.920521 -0.255853 8 1 0 1.897934 0.186953 -1.347527 9 1 0 -2.333385 -1.920513 0.255847 10 6 0 -1.777618 -1.144010 -0.234753 11 6 0 -1.533816 0.009458 0.350009 12 1 0 -1.420204 -1.364165 -1.223417 13 6 0 -0.732788 1.129098 -0.262061 14 1 0 -1.897915 0.186959 1.347534 15 1 0 -1.187301 2.080760 -0.003833 16 1 0 -0.727760 1.049762 -1.343232 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0253790 2.6917092 1.9771070 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9708416252 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690130663 A.U. after 12 cycles Convg = 0.9066D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090801 0.000174509 0.001860628 2 1 0.000623408 0.000424969 -0.000152040 3 1 -0.000277360 0.000113301 -0.000424167 4 6 0.000901551 0.001479286 -0.000834318 5 6 -0.000152225 0.000382290 0.000246749 6 1 0.000192145 0.000416652 0.000446914 7 1 0.000114255 0.000133181 -0.000037990 8 1 -0.000284792 -0.000530154 -0.000051162 9 1 -0.000149458 -0.000076557 -0.000063400 10 6 0.000136688 -0.000357894 -0.000281958 11 6 -0.001573423 -0.000410402 -0.001027026 12 1 -0.000054877 -0.000635086 -0.000068524 13 6 0.000796543 -0.001585306 0.000593161 14 1 0.000359323 0.000411402 0.000257493 15 1 -0.000708282 -0.000290690 -0.000081740 16 1 -0.000014295 0.000350499 -0.000382620 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860628 RMS 0.000615633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003013169 RMS 0.000861098 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 1.08D+00 RLast= 6.00D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00317 0.00396 0.00685 0.01732 0.02136 Eigenvalues --- 0.03192 0.03193 0.03260 0.03432 0.04209 Eigenvalues --- 0.04822 0.05465 0.05884 0.09100 0.09764 Eigenvalues --- 0.12682 0.13028 0.15924 0.15996 0.16000 Eigenvalues --- 0.16000 0.16006 0.16022 0.21378 0.21955 Eigenvalues --- 0.22001 0.25708 0.31548 0.31741 0.35463 Eigenvalues --- 0.35495 0.35550 0.35556 0.36479 0.36484 Eigenvalues --- 0.36722 0.36736 0.36931 0.37005 0.47697 Eigenvalues --- 0.62787 0.628121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.45017139D-04. Quartic linear search produced a step of 0.33192. Iteration 1 RMS(Cart)= 0.07867671 RMS(Int)= 0.00251466 Iteration 2 RMS(Cart)= 0.00355478 RMS(Int)= 0.00006242 Iteration 3 RMS(Cart)= 0.00000450 RMS(Int)= 0.00006230 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05183 -0.00008 0.00059 0.00003 0.00062 2.05245 R2 2.04863 -0.00007 -0.00001 -0.00012 -0.00013 2.04850 R3 2.84708 0.00127 -0.00116 0.00339 0.00223 2.84931 R4 2.94133 0.00301 -0.00811 0.00488 -0.00323 2.93810 R5 2.48689 0.00001 -0.00018 0.00016 -0.00002 2.48688 R6 2.03453 0.00003 0.00021 0.00018 0.00040 2.03493 R7 2.02973 -0.00026 0.00066 -0.00024 0.00042 2.03015 R8 2.02873 0.00006 -0.00018 0.00005 -0.00013 2.02860 R9 2.02873 0.00006 -0.00020 0.00006 -0.00014 2.02859 R10 2.48689 0.00001 -0.00018 0.00016 -0.00002 2.48687 R11 2.02974 -0.00026 0.00067 -0.00025 0.00043 2.03016 R12 2.84708 0.00127 -0.00115 0.00339 0.00223 2.84931 R13 2.03453 0.00003 0.00021 0.00018 0.00040 2.03493 R14 2.05183 -0.00008 0.00058 0.00003 0.00061 2.05244 R15 2.04863 -0.00007 -0.00001 -0.00012 -0.00013 2.04850 A1 1.87892 0.00033 -0.00031 -0.00058 -0.00100 1.87792 A2 1.90941 -0.00101 0.00040 0.00399 0.00456 1.91396 A3 1.89028 -0.00080 0.00931 0.00478 0.01408 1.90436 A4 1.93183 -0.00108 0.00014 -0.00614 -0.00606 1.92577 A5 1.90865 -0.00050 0.00308 -0.00105 0.00183 1.91048 A6 1.94317 0.00297 -0.01193 -0.00076 -0.01269 1.93048 A7 2.17650 0.00127 0.00011 0.00377 0.00388 2.18038 A8 2.01938 -0.00099 -0.00087 -0.00478 -0.00564 2.01374 A9 2.08697 -0.00027 0.00073 0.00108 0.00181 2.08877 A10 2.12588 -0.00001 -0.00082 -0.00050 -0.00136 2.12452 A11 2.12563 0.00012 -0.00017 0.00118 0.00097 2.12660 A12 2.03159 -0.00011 0.00097 -0.00045 0.00048 2.03206 A13 2.12564 0.00012 -0.00013 0.00116 0.00099 2.12663 A14 2.03158 -0.00011 0.00094 -0.00045 0.00046 2.03204 A15 2.12588 -0.00001 -0.00084 -0.00049 -0.00136 2.12451 A16 2.17651 0.00126 0.00011 0.00376 0.00387 2.18038 A17 2.08696 -0.00027 0.00074 0.00108 0.00181 2.08878 A18 2.01938 -0.00099 -0.00087 -0.00477 -0.00564 2.01374 A19 1.94317 0.00297 -0.01193 -0.00076 -0.01269 1.93048 A20 1.89028 -0.00079 0.00931 0.00479 0.01408 1.90436 A21 1.90865 -0.00050 0.00308 -0.00105 0.00183 1.91048 A22 1.90940 -0.00101 0.00040 0.00399 0.00455 1.91396 A23 1.93183 -0.00108 0.00014 -0.00614 -0.00606 1.92577 A24 1.87892 0.00033 -0.00030 -0.00058 -0.00100 1.87792 D1 2.47044 -0.00114 -0.04080 -0.07092 -0.11175 2.35869 D2 -0.69918 -0.00089 -0.04178 -0.06804 -0.10985 -0.80902 D3 0.40279 -0.00027 -0.04075 -0.06897 -0.10966 0.29313 D4 -2.76682 -0.00001 -0.04174 -0.06609 -0.10776 -2.87458 D5 -1.72407 -0.00092 -0.03641 -0.06285 -0.09930 -1.82337 D6 1.38950 -0.00067 -0.03740 -0.05997 -0.09740 1.29209 D7 -2.88898 0.00030 0.04280 -0.04083 0.00193 -2.88705 D8 -0.78900 0.00036 0.04222 -0.03327 0.00878 -0.78021 D9 1.25394 0.00002 0.04855 -0.03185 0.01666 1.27060 D10 -0.84604 -0.00004 0.04912 -0.03941 0.00980 -0.83624 D11 1.25394 0.00002 0.04854 -0.03184 0.01665 1.27059 D12 -2.98630 -0.00031 0.05487 -0.03042 0.02453 -2.96177 D13 1.29421 0.00024 0.04338 -0.04839 -0.00492 1.28929 D14 -2.88898 0.00030 0.04279 -0.04083 0.00193 -2.88706 D15 -0.84604 -0.00004 0.04913 -0.03941 0.00980 -0.83624 D16 -0.01432 -0.00038 0.00588 -0.01149 -0.00561 -0.01993 D17 3.11287 0.00024 -0.00050 0.00821 0.00771 3.12058 D18 -3.12688 -0.00063 0.00692 -0.01439 -0.00747 -3.13435 D19 0.00031 -0.00002 0.00054 0.00530 0.00584 0.00615 D20 3.11286 0.00024 -0.00050 0.00822 0.00772 3.12059 D21 0.00031 -0.00002 0.00054 0.00531 0.00585 0.00616 D22 -0.01431 -0.00038 0.00588 -0.01150 -0.00562 -0.01993 D23 -3.12687 -0.00063 0.00693 -0.01441 -0.00749 -3.13436 D24 -1.72408 -0.00092 -0.03641 -0.06286 -0.09932 -1.82340 D25 2.47043 -0.00114 -0.04079 -0.07094 -0.11176 2.35867 D26 0.40278 -0.00027 -0.04076 -0.06898 -0.10967 0.29311 D27 1.38948 -0.00067 -0.03740 -0.05997 -0.09741 1.29207 D28 -0.69919 -0.00089 -0.04178 -0.06805 -0.10985 -0.80904 D29 -2.76684 -0.00001 -0.04174 -0.06609 -0.10777 -2.87461 Item Value Threshold Converged? Maximum Force 0.003013 0.000450 NO RMS Force 0.000861 0.000300 NO Maximum Displacement 0.296262 0.001800 NO RMS Displacement 0.078201 0.001200 NO Predicted change in Energy=-4.204012D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041897 0.007735 -0.119049 2 1 0 0.206980 -0.017603 0.954141 3 1 0 1.012381 -0.026567 -0.600803 4 6 0 -0.683268 1.276289 -0.490983 5 6 0 -0.370460 2.052970 -1.506251 6 1 0 0.462563 1.834952 -2.148654 7 1 0 -0.933732 2.937023 -1.737665 8 1 0 -1.529453 1.522569 0.127804 9 1 0 -1.622100 -1.291423 -3.920381 10 6 0 -1.718234 -1.149923 -2.860616 11 6 0 -0.737750 -1.434606 -2.030284 12 1 0 -2.658028 -0.762215 -2.513308 13 6 0 -0.787810 -1.239275 -0.536038 14 1 0 0.193112 -1.815461 -2.415026 15 1 0 -0.384862 -2.116929 -0.039061 16 1 0 -1.813215 -1.117667 -0.206101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086109 0.000000 3 H 1.084021 1.751172 0.000000 4 C 1.507789 2.134264 2.141196 0.000000 5 C 2.505464 3.267145 2.656418 1.315998 0.000000 6 H 2.763147 3.622792 2.482619 2.091150 1.074310 7 H 3.486043 4.156544 3.723261 2.091647 1.073489 8 H 2.196542 2.463769 3.064573 1.076837 2.072371 9 H 4.348198 5.359955 4.422663 4.385809 4.310405 10 C 3.457517 4.420517 3.718190 3.545817 3.729520 11 C 2.518137 3.436161 2.662507 3.117910 3.545800 12 H 3.689837 4.559158 4.203660 3.484964 3.764625 13 C 1.554776 2.168576 2.171529 2.518138 3.457509 14 H 2.935714 3.818871 2.676331 3.745517 4.013507 15 H 2.168575 2.396643 2.576326 3.436161 4.420510 16 H 2.171531 2.576333 3.054551 2.662510 3.718181 6 7 8 9 10 6 H 0.000000 7 H 1.825681 0.000000 8 H 3.041048 2.415686 0.000000 9 H 4.154402 4.808103 4.931018 0.000000 10 C 3.764604 4.310405 4.013540 1.073483 0.000000 11 C 3.484935 4.385793 3.745533 2.091661 1.315996 12 H 4.076314 4.154417 3.670068 1.825668 1.074315 13 C 3.689829 4.348180 2.935729 3.486049 2.505461 14 H 3.670024 4.930994 4.536039 2.415720 2.072374 15 H 4.559153 5.359939 3.818884 4.156544 3.267132 16 H 4.203646 4.422634 2.676352 3.723250 2.656410 11 12 13 14 15 11 C 0.000000 12 H 2.091146 0.000000 13 C 1.507790 2.763133 0.000000 14 H 1.076838 3.041050 2.196541 0.000000 15 H 2.134259 3.622766 1.086107 2.463766 0.000000 16 H 2.141196 2.482592 1.084022 3.064574 1.751176 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736106 1.122008 0.249972 2 1 0 1.198315 2.071151 -0.005222 3 1 0 0.750777 1.030242 1.330002 4 6 0 1.511330 -0.006068 -0.382406 5 6 0 1.850826 -1.121704 0.227470 6 1 0 1.603833 -1.300093 1.257670 7 1 0 2.388016 -1.902202 -0.277137 8 1 0 1.770019 0.135404 -1.418091 9 1 0 -2.388036 -1.902198 0.277105 10 6 0 -1.850842 -1.121688 -0.227468 11 6 0 -1.511321 -0.006063 0.382412 12 1 0 -1.603868 -1.300057 -1.257682 13 6 0 -0.736097 1.122008 -0.249974 14 1 0 -1.769988 0.135409 1.418103 15 1 0 -1.198306 2.071148 0.005221 16 1 0 -0.750770 1.030233 -1.330005 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0972741 2.6013586 1.9512946 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.4420880618 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690646452 A.U. after 12 cycles Convg = 0.3181D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000432877 0.001237569 0.000721231 2 1 -0.000371417 0.000094617 -0.000218877 3 1 0.000101895 -0.000236322 -0.000191366 4 6 0.001248922 0.001719691 0.000228494 5 6 0.000461334 0.000151901 0.001217217 6 1 -0.000151672 0.000210699 0.000040072 7 1 -0.000087197 -0.000134931 -0.000219933 8 1 -0.000204446 -0.000206080 -0.000149304 9 1 0.000005235 0.000270382 -0.000021534 10 6 0.000170803 -0.001169464 0.000562090 11 6 -0.001399157 -0.001477614 -0.000651186 12 1 0.000087590 -0.000104457 -0.000226706 13 6 0.000359723 -0.001120716 -0.000924210 14 1 0.000152187 0.000288674 0.000005575 15 1 0.000169466 0.000225522 -0.000337763 16 1 -0.000110388 0.000250528 0.000166201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719691 RMS 0.000614700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004830877 RMS 0.001109357 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 1.23D+00 RLast= 3.71D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00250 0.00337 0.00685 0.01736 0.02174 Eigenvalues --- 0.03192 0.03192 0.03400 0.03486 0.04281 Eigenvalues --- 0.04891 0.05447 0.05912 0.09017 0.09794 Eigenvalues --- 0.12607 0.12955 0.15938 0.15996 0.15997 Eigenvalues --- 0.16000 0.16000 0.16024 0.21729 0.21934 Eigenvalues --- 0.22001 0.26163 0.31741 0.31900 0.35452 Eigenvalues --- 0.35495 0.35550 0.35596 0.36477 0.36484 Eigenvalues --- 0.36727 0.36739 0.36948 0.37005 0.42582 Eigenvalues --- 0.62787 0.630171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.36351670D-04. Quartic linear search produced a step of 0.74174. Iteration 1 RMS(Cart)= 0.10352852 RMS(Int)= 0.00388747 Iteration 2 RMS(Cart)= 0.00535373 RMS(Int)= 0.00002414 Iteration 3 RMS(Cart)= 0.00001027 RMS(Int)= 0.00002206 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05245 -0.00027 0.00046 -0.00072 -0.00026 2.05219 R2 2.04850 0.00018 -0.00009 0.00108 0.00098 2.04948 R3 2.84931 0.00058 0.00165 -0.00014 0.00152 2.85082 R4 2.93810 0.00296 -0.00240 0.00298 0.00058 2.93868 R5 2.48688 -0.00061 -0.00001 -0.00157 -0.00159 2.48529 R6 2.03493 0.00003 0.00029 0.00026 0.00055 2.03548 R7 2.03015 -0.00018 0.00031 0.00026 0.00057 2.03072 R8 2.02860 -0.00002 -0.00010 -0.00034 -0.00044 2.02816 R9 2.02859 -0.00001 -0.00010 -0.00033 -0.00043 2.02816 R10 2.48687 -0.00061 -0.00002 -0.00157 -0.00159 2.48529 R11 2.03016 -0.00019 0.00032 0.00025 0.00057 2.03073 R12 2.84931 0.00058 0.00166 -0.00014 0.00152 2.85083 R13 2.03493 0.00003 0.00029 0.00026 0.00055 2.03548 R14 2.05244 -0.00027 0.00046 -0.00071 -0.00026 2.05219 R15 2.04850 0.00018 -0.00009 0.00107 0.00098 2.04948 A1 1.87792 0.00079 -0.00074 0.00155 0.00078 1.87870 A2 1.91396 -0.00165 0.00338 -0.00510 -0.00168 1.91228 A3 1.90436 -0.00177 0.01044 -0.00787 0.00258 1.90694 A4 1.92577 -0.00121 -0.00449 0.00134 -0.00319 1.92259 A5 1.91048 -0.00112 0.00136 -0.00192 -0.00063 1.90984 A6 1.93048 0.00483 -0.00941 0.01157 0.00215 1.93263 A7 2.18038 0.00052 0.00288 -0.00112 0.00176 2.18214 A8 2.01374 -0.00032 -0.00419 0.00013 -0.00406 2.00968 A9 2.08877 -0.00020 0.00134 0.00084 0.00217 2.09095 A10 2.12452 0.00018 -0.00101 0.00119 0.00014 2.12466 A11 2.12660 0.00000 0.00072 -0.00011 0.00057 2.12717 A12 2.03206 -0.00019 0.00035 -0.00110 -0.00078 2.03128 A13 2.12663 0.00000 0.00074 -0.00014 0.00056 2.12719 A14 2.03204 -0.00018 0.00034 -0.00108 -0.00077 2.03127 A15 2.12451 0.00018 -0.00101 0.00120 0.00015 2.12466 A16 2.18038 0.00052 0.00287 -0.00111 0.00176 2.18214 A17 2.08878 -0.00020 0.00135 0.00083 0.00217 2.09095 A18 2.01374 -0.00032 -0.00419 0.00013 -0.00406 2.00967 A19 1.93048 0.00483 -0.00941 0.01158 0.00215 1.93263 A20 1.90436 -0.00177 0.01044 -0.00787 0.00258 1.90694 A21 1.91048 -0.00112 0.00136 -0.00192 -0.00063 1.90985 A22 1.91396 -0.00165 0.00338 -0.00509 -0.00167 1.91228 A23 1.92577 -0.00121 -0.00449 0.00134 -0.00319 1.92258 A24 1.87792 0.00079 -0.00074 0.00154 0.00078 1.87870 D1 2.35869 -0.00068 -0.08289 -0.03671 -0.11960 2.23910 D2 -0.80902 -0.00053 -0.08148 -0.04349 -0.12497 -0.93400 D3 0.29313 0.00010 -0.08134 -0.03629 -0.11760 0.17553 D4 -2.87458 0.00025 -0.07993 -0.04308 -0.12298 -2.99757 D5 -1.82337 -0.00088 -0.07366 -0.04243 -0.11611 -1.93948 D6 1.29209 -0.00073 -0.07225 -0.04922 -0.12149 1.17061 D7 -2.88705 0.00058 0.00143 -0.01589 -0.01447 -2.90152 D8 -0.78021 0.00043 0.00651 -0.02001 -0.01353 -0.79374 D9 1.27060 -0.00030 0.01236 -0.02381 -0.01146 1.25915 D10 -0.83624 -0.00014 0.00727 -0.01968 -0.01239 -0.84864 D11 1.27059 -0.00030 0.01235 -0.02379 -0.01145 1.25914 D12 -2.96177 -0.00102 0.01819 -0.02759 -0.00938 -2.97116 D13 1.28929 0.00074 -0.00365 -0.01177 -0.01540 1.27389 D14 -2.88706 0.00058 0.00143 -0.01588 -0.01446 -2.90152 D15 -0.83624 -0.00014 0.00727 -0.01968 -0.01239 -0.84864 D16 -0.01993 0.00004 -0.00416 0.00908 0.00492 -0.01501 D17 3.12058 -0.00014 0.00572 -0.01287 -0.00715 3.11343 D18 -3.13435 -0.00012 -0.00554 0.01615 0.01061 -3.12374 D19 0.00615 -0.00030 0.00433 -0.00579 -0.00146 0.00470 D20 3.12059 -0.00014 0.00573 -0.01289 -0.00717 3.11342 D21 0.00616 -0.00030 0.00434 -0.00581 -0.00147 0.00469 D22 -0.01993 0.00004 -0.00417 0.00910 0.00493 -0.01501 D23 -3.13436 -0.00012 -0.00556 0.01618 0.01063 -3.12373 D24 -1.82340 -0.00088 -0.07367 -0.04242 -0.11611 -1.93951 D25 2.35867 -0.00068 -0.08289 -0.03671 -0.11960 2.23907 D26 0.29311 0.00010 -0.08135 -0.03628 -0.11761 0.17550 D27 1.29207 -0.00073 -0.07225 -0.04922 -0.12150 1.17058 D28 -0.80904 -0.00053 -0.08148 -0.04350 -0.12499 -0.93403 D29 -2.87461 0.00025 -0.07994 -0.04308 -0.12299 -2.99760 Item Value Threshold Converged? Maximum Force 0.004831 0.000450 NO RMS Force 0.001109 0.000300 NO Maximum Displacement 0.396552 0.001800 NO RMS Displacement 0.102909 0.001200 NO Predicted change in Energy=-2.909877D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038827 0.015235 -0.134815 2 1 0 0.201147 -0.003482 0.938795 3 1 0 1.010480 -0.025327 -0.614892 4 6 0 -0.676374 1.287790 -0.515524 5 6 0 -0.283458 2.123289 -1.452113 6 1 0 0.613223 1.954838 -2.019899 7 1 0 -0.846133 3.003214 -1.699109 8 1 0 -1.589283 1.478536 0.023382 9 1 0 -1.693758 -1.382938 -3.914904 10 6 0 -1.782880 -1.255794 -2.852940 11 6 0 -0.758836 -1.423553 -2.044963 12 1 0 -2.752102 -0.972061 -2.485646 13 6 0 -0.795228 -1.230100 -0.549268 14 1 0 0.203066 -1.692139 -2.448464 15 1 0 -0.391692 -2.110922 -0.058711 16 1 0 -1.818980 -1.106719 -0.213206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085972 0.000000 3 H 1.084541 1.751981 0.000000 4 C 1.508591 2.133652 2.140006 0.000000 5 C 2.506598 3.236424 2.644195 1.315158 0.000000 6 H 2.765056 3.571932 2.460267 2.090732 1.074613 7 H 3.486859 4.134677 3.714108 2.091022 1.073256 8 H 2.194771 2.497999 3.070466 1.077129 2.073154 9 H 4.387005 5.389987 4.477286 4.441131 4.510867 10 C 3.510319 4.458913 3.784940 3.627353 3.953326 11 C 2.520922 3.441073 2.670322 3.114059 3.627333 12 H 3.780271 4.624567 4.307325 3.646499 4.091893 13 C 1.555082 2.170642 2.171720 2.520920 3.510308 14 H 2.880117 3.784849 2.606178 3.659186 3.973274 15 H 2.170641 2.405780 2.573933 3.441070 4.458904 16 H 2.171721 2.573936 3.055585 2.670321 3.784927 6 7 8 9 10 6 H 0.000000 7 H 1.825299 0.000000 8 H 3.041857 2.417414 0.000000 9 H 4.478164 4.986637 4.869194 0.000000 10 C 4.091874 4.510873 3.973320 1.073255 0.000000 11 C 3.646464 4.441115 3.659210 2.091030 1.315157 12 H 4.484314 4.478189 3.694969 1.825291 1.074616 13 C 3.780255 4.386990 2.880133 3.486864 2.506596 14 H 3.694907 4.869157 4.401785 2.417436 2.073157 15 H 4.624556 5.389973 3.784861 4.134678 3.236412 16 H 4.307306 4.477264 2.606200 3.714101 2.644187 11 12 13 14 15 11 C 0.000000 12 H 2.090731 0.000000 13 C 1.508593 2.765050 0.000000 14 H 1.077129 3.041860 2.194770 0.000000 15 H 2.133652 3.571911 1.085971 2.498006 0.000000 16 H 2.140006 2.460251 1.084540 3.070467 1.751983 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743283 1.105322 0.228275 2 1 0 1.202040 2.050836 -0.045370 3 1 0 0.788904 1.018270 1.308354 4 6 0 1.500130 -0.028933 -0.417088 5 6 0 1.964741 -1.083499 0.216685 6 1 0 1.842644 -1.204699 1.277438 7 1 0 2.475426 -1.874743 -0.298108 8 1 0 1.625563 0.052916 -1.483752 9 1 0 -2.475443 -1.874736 0.298086 10 6 0 -1.964760 -1.083479 -0.216688 11 6 0 -1.500121 -0.028932 0.417092 12 1 0 -1.842683 -1.204662 -1.277447 13 6 0 -0.743272 1.105323 -0.228275 14 1 0 -1.625525 0.052907 1.483761 15 1 0 -1.202028 2.050835 0.045371 16 1 0 -0.788895 1.018266 -1.308352 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2637295 2.4471732 1.8949172 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4226444512 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691086270 A.U. after 12 cycles Convg = 0.3477D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000610373 0.000922178 -0.000195876 2 1 -0.000494976 -0.000321342 0.000096175 3 1 0.000120666 -0.000138751 0.000287661 4 6 0.000333583 -0.000210613 0.000198845 5 6 0.000212196 -0.000018774 -0.000152258 6 1 -0.000021906 0.000358857 0.000258439 7 1 0.000135941 0.000228934 0.000119020 8 1 0.000265790 0.000345155 0.000079597 9 1 -0.000115627 -0.000258634 -0.000069689 10 6 -0.000249706 0.000071760 0.000063827 11 6 -0.000113537 -0.000135937 0.000405893 12 1 0.000045505 -0.000394240 -0.000197908 13 6 0.000141687 -0.000177023 -0.001101457 14 1 -0.000277479 -0.000327507 -0.000111209 15 1 0.000545449 0.000240803 0.000043716 16 1 0.000082788 -0.000184865 0.000275224 ------------------------------------------------------------------- Cartesian Forces: Max 0.001101457 RMS 0.000321496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003653235 RMS 0.000818144 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 1.51D+00 RLast= 4.20D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00113 0.00438 0.00685 0.01740 0.02238 Eigenvalues --- 0.03192 0.03193 0.03402 0.03822 0.04271 Eigenvalues --- 0.04868 0.05437 0.05861 0.09042 0.09813 Eigenvalues --- 0.12620 0.13082 0.15972 0.15995 0.15997 Eigenvalues --- 0.16000 0.16000 0.16064 0.21730 0.21939 Eigenvalues --- 0.22001 0.26062 0.31656 0.31741 0.33009 Eigenvalues --- 0.35495 0.35550 0.35574 0.35616 0.36484 Eigenvalues --- 0.36496 0.36730 0.36746 0.37005 0.37096 Eigenvalues --- 0.62787 0.633911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.97141790D-04. Quartic linear search produced a step of 1.19019. Iteration 1 RMS(Cart)= 0.20678731 RMS(Int)= 0.01682558 Iteration 2 RMS(Cart)= 0.02503851 RMS(Int)= 0.00018824 Iteration 3 RMS(Cart)= 0.00034159 RMS(Int)= 0.00003240 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05219 0.00003 -0.00031 0.00088 0.00057 2.05276 R2 2.04948 -0.00001 0.00117 -0.00012 0.00104 2.05053 R3 2.85082 0.00003 0.00180 -0.00131 0.00049 2.85132 R4 2.93868 0.00109 0.00069 -0.00382 -0.00313 2.93555 R5 2.48529 0.00030 -0.00189 0.00104 -0.00085 2.48444 R6 2.03548 -0.00012 0.00065 -0.00046 0.00020 2.03568 R7 2.03072 -0.00021 0.00068 -0.00031 0.00037 2.03110 R8 2.02816 0.00009 -0.00052 0.00028 -0.00024 2.02792 R9 2.02816 0.00009 -0.00051 0.00028 -0.00024 2.02792 R10 2.48529 0.00030 -0.00189 0.00104 -0.00085 2.48444 R11 2.03073 -0.00021 0.00068 -0.00031 0.00037 2.03110 R12 2.85083 0.00003 0.00181 -0.00132 0.00049 2.85132 R13 2.03548 -0.00012 0.00065 -0.00046 0.00020 2.03568 R14 2.05219 0.00003 -0.00031 0.00088 0.00058 2.05277 R15 2.04948 -0.00001 0.00117 -0.00012 0.00104 2.05053 A1 1.87870 0.00056 0.00093 -0.00138 -0.00047 1.87823 A2 1.91228 -0.00092 -0.00200 -0.00062 -0.00261 1.90967 A3 1.90694 -0.00172 0.00307 -0.00850 -0.00543 1.90151 A4 1.92259 -0.00102 -0.00379 -0.00286 -0.00669 1.91590 A5 1.90984 -0.00066 -0.00075 0.00197 0.00123 1.91107 A6 1.93263 0.00365 0.00256 0.01096 0.01352 1.94615 A7 2.18214 0.00021 0.00209 0.00024 0.00225 2.18439 A8 2.00968 0.00011 -0.00484 0.00173 -0.00320 2.00648 A9 2.09095 -0.00031 0.00259 -0.00115 0.00135 2.09230 A10 2.12466 0.00019 0.00017 0.00129 0.00141 2.12607 A11 2.12717 -0.00003 0.00068 -0.00004 0.00059 2.12776 A12 2.03128 -0.00016 -0.00093 -0.00095 -0.00193 2.02936 A13 2.12719 -0.00003 0.00066 -0.00005 0.00056 2.12775 A14 2.03127 -0.00016 -0.00092 -0.00094 -0.00191 2.02936 A15 2.12466 0.00020 0.00018 0.00129 0.00142 2.12608 A16 2.18214 0.00021 0.00209 0.00025 0.00225 2.18438 A17 2.09095 -0.00031 0.00259 -0.00115 0.00135 2.09230 A18 2.00967 0.00011 -0.00484 0.00173 -0.00319 2.00648 A19 1.93263 0.00365 0.00256 0.01096 0.01352 1.94615 A20 1.90694 -0.00172 0.00307 -0.00850 -0.00543 1.90151 A21 1.90985 -0.00066 -0.00075 0.00197 0.00122 1.91107 A22 1.91228 -0.00092 -0.00199 -0.00061 -0.00261 1.90967 A23 1.92258 -0.00102 -0.00380 -0.00286 -0.00669 1.91590 A24 1.87870 0.00056 0.00092 -0.00138 -0.00048 1.87823 D1 2.23910 -0.00046 -0.14234 -0.07368 -0.21601 2.02309 D2 -0.93400 0.00001 -0.14874 -0.04287 -0.19161 -1.12560 D3 0.17553 0.00003 -0.13997 -0.06991 -0.20989 -0.03436 D4 -2.99757 0.00049 -0.14637 -0.03909 -0.18549 3.10013 D5 -1.93948 -0.00086 -0.13819 -0.07769 -0.21586 -2.15534 D6 1.17061 -0.00040 -0.14459 -0.04687 -0.19146 0.97915 D7 -2.90152 0.00035 -0.01722 -0.08981 -0.10702 -3.00854 D8 -0.79374 0.00041 -0.01610 -0.08917 -0.10527 -0.89900 D9 1.25915 -0.00030 -0.01364 -0.09463 -0.10828 1.15087 D10 -0.84864 -0.00036 -0.01475 -0.09528 -0.11003 -0.95867 D11 1.25914 -0.00030 -0.01363 -0.09463 -0.10827 1.15087 D12 -2.97116 -0.00100 -0.01117 -0.10010 -0.11129 -3.08245 D13 1.27389 0.00029 -0.01833 -0.09046 -0.10877 1.16512 D14 -2.90152 0.00035 -0.01721 -0.08981 -0.10701 -3.00853 D15 -0.84864 -0.00036 -0.01475 -0.09528 -0.11003 -0.95866 D16 -0.01501 -0.00006 0.00585 0.00458 0.01045 -0.00456 D17 3.11343 0.00048 -0.00851 0.03262 0.02411 3.13754 D18 -3.12374 -0.00055 0.01263 -0.02761 -0.01500 -3.13873 D19 0.00470 -0.00001 -0.00173 0.00042 -0.00133 0.00337 D20 3.11342 0.00048 -0.00853 0.03265 0.02413 3.13755 D21 0.00469 -0.00001 -0.00175 0.00043 -0.00133 0.00336 D22 -0.01501 -0.00006 0.00586 0.00458 0.01045 -0.00455 D23 -3.12373 -0.00055 0.01265 -0.02764 -0.01500 -3.13874 D24 -1.93951 -0.00086 -0.13820 -0.07769 -0.21587 -2.15538 D25 2.23907 -0.00046 -0.14235 -0.07369 -0.21602 2.02305 D26 0.17550 0.00003 -0.13998 -0.06991 -0.20990 -0.03440 D27 1.17058 -0.00040 -0.14460 -0.04685 -0.19145 0.97912 D28 -0.93403 0.00001 -0.14876 -0.04285 -0.19160 -1.12563 D29 -2.99760 0.00049 -0.14638 -0.03907 -0.18548 3.10010 Item Value Threshold Converged? Maximum Force 0.003653 0.000450 NO RMS Force 0.000818 0.000300 NO Maximum Displacement 0.812568 0.001800 NO RMS Displacement 0.212473 0.001200 NO Predicted change in Energy=-3.703734D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016993 0.036695 -0.158877 2 1 0 0.122027 0.037496 0.922309 3 1 0 1.013350 -0.014867 -0.585540 4 6 0 -0.660947 1.311170 -0.597900 5 6 0 -0.112817 2.239963 -1.349799 6 1 0 0.894925 2.153036 -1.713276 7 1 0 -0.645651 3.126880 -1.634523 8 1 0 -1.674590 1.429069 -0.252849 9 1 0 -1.861555 -1.558544 -3.889186 10 6 0 -1.905533 -1.448757 -2.822593 11 6 0 -0.818941 -1.375911 -2.086071 12 1 0 -2.887991 -1.402054 -2.389222 13 6 0 -0.795323 -1.216696 -0.585828 14 1 0 0.150421 -1.423392 -2.553527 15 1 0 -0.346567 -2.097859 -0.136198 16 1 0 -1.809780 -1.136360 -0.209198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086276 0.000000 3 H 1.085094 1.752372 0.000000 4 C 1.508851 2.132213 2.135837 0.000000 5 C 2.507895 3.173088 2.633743 1.314707 0.000000 6 H 2.768722 3.466871 2.446552 2.091302 1.074810 7 H 3.487961 4.083016 3.704487 2.090843 1.073127 8 H 2.192941 2.558380 3.069309 1.077233 2.073640 9 H 4.470899 5.443568 4.643500 4.528718 4.892364 10 C 3.605282 4.510460 3.947192 3.757054 4.357707 11 C 2.531466 3.454489 2.731542 3.075715 3.757027 12 H 3.934891 4.700931 4.516416 3.940830 4.695346 13 C 1.553426 2.165411 2.171564 2.531464 3.605268 14 H 2.807847 3.770469 2.569350 3.458414 3.865026 15 H 2.165413 2.428942 2.527873 3.454488 4.510451 16 H 2.171564 2.527870 3.060955 2.731539 3.947177 6 7 8 9 10 6 H 0.000000 7 H 1.824267 0.000000 8 H 3.042924 2.418740 0.000000 9 H 5.109657 5.339956 4.709962 0.000000 10 C 4.695324 4.892368 3.865075 1.073130 0.000000 11 C 3.940784 4.528692 3.458432 2.090842 1.314707 12 H 5.235076 5.109687 3.748558 1.824268 1.074809 13 C 3.934867 4.470886 2.807857 3.487963 2.507896 14 H 3.748486 4.709912 4.093937 2.418739 2.073641 15 H 4.700914 5.443559 3.770474 4.083010 3.173079 16 H 4.516393 4.643486 2.569359 3.704488 2.633742 11 12 13 14 15 11 C 0.000000 12 H 2.091304 0.000000 13 C 1.508853 2.768727 0.000000 14 H 1.077233 3.042926 2.192942 0.000000 15 H 2.132218 3.466857 1.086277 2.558394 0.000000 16 H 2.135837 2.446556 1.085093 3.069308 1.752370 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757882 1.075439 -0.170024 2 1 0 -1.199777 2.000793 0.188366 3 1 0 -0.887437 1.045191 -1.246931 4 6 0 -1.466672 -0.096814 0.462488 5 6 0 -2.170709 -0.996548 -0.188101 6 1 0 -2.297256 -0.954302 -1.254599 7 1 0 -2.651286 -1.813395 0.315297 8 1 0 -1.357986 -0.170800 1.531668 9 1 0 2.651307 -1.813379 -0.315287 10 6 0 2.170728 -0.996528 0.188108 11 6 0 1.466661 -0.096822 -0.462487 12 1 0 2.297300 -0.954261 1.254601 13 6 0 0.757871 1.075439 0.170016 14 1 0 1.357953 -0.170831 -1.531662 15 1 0 1.199769 2.000792 -0.188377 16 1 0 0.887427 1.045198 1.246922 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7054164 2.2021252 1.7912562 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8541731184 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691578374 A.U. after 13 cycles Convg = 0.2125D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000245648 -0.000197229 -0.001426517 2 1 -0.000412388 -0.000412520 0.000266951 3 1 0.000149694 -0.000402491 0.000634489 4 6 -0.001141733 -0.001208505 0.000891079 5 6 0.000963443 0.000715095 -0.000254369 6 1 -0.000218935 -0.000073471 -0.000195628 7 1 -0.000111447 0.000083502 0.000082543 8 1 0.000215722 0.000590542 -0.000229032 9 1 0.000108166 -0.000078754 -0.000088641 10 6 -0.001119302 -0.000465456 -0.000182854 11 6 0.001722351 0.000284445 0.000716338 12 1 0.000103377 0.000256485 -0.000122005 13 6 -0.000448296 0.001300539 -0.000492664 14 1 -0.000458591 -0.000204316 -0.000442611 15 1 0.000588326 0.000133547 0.000218150 16 1 0.000305261 -0.000321413 0.000624771 ------------------------------------------------------------------- Cartesian Forces: Max 0.001722351 RMS 0.000604197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001251532 RMS 0.000439411 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 1.33D+00 RLast= 7.74D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00095 0.00455 0.00685 0.01742 0.02240 Eigenvalues --- 0.03192 0.03192 0.03428 0.03881 0.04193 Eigenvalues --- 0.04821 0.05421 0.05747 0.09163 0.09893 Eigenvalues --- 0.12703 0.13043 0.15955 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16141 0.21749 0.21956 Eigenvalues --- 0.22000 0.24774 0.31594 0.31741 0.32878 Eigenvalues --- 0.35495 0.35550 0.35590 0.35657 0.36484 Eigenvalues --- 0.36507 0.36730 0.36746 0.37005 0.37072 Eigenvalues --- 0.62787 0.635691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.43128637D-04. Quartic linear search produced a step of 0.07423. Iteration 1 RMS(Cart)= 0.03723282 RMS(Int)= 0.00049858 Iteration 2 RMS(Cart)= 0.00080393 RMS(Int)= 0.00001273 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00001273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05276 0.00023 0.00004 0.00061 0.00066 2.05342 R2 2.05053 -0.00009 0.00008 -0.00027 -0.00019 2.05034 R3 2.85132 0.00014 0.00004 0.00085 0.00089 2.85221 R4 2.93555 -0.00121 -0.00023 -0.00389 -0.00413 2.93142 R5 2.48444 0.00099 -0.00006 0.00155 0.00149 2.48592 R6 2.03568 -0.00021 0.00001 -0.00056 -0.00055 2.03513 R7 2.03110 -0.00013 0.00003 -0.00040 -0.00038 2.03072 R8 2.02792 0.00010 -0.00002 0.00028 0.00026 2.02818 R9 2.02792 0.00010 -0.00002 0.00027 0.00025 2.02818 R10 2.48444 0.00099 -0.00006 0.00155 0.00149 2.48592 R11 2.03110 -0.00013 0.00003 -0.00040 -0.00037 2.03072 R12 2.85132 0.00014 0.00004 0.00085 0.00089 2.85221 R13 2.03568 -0.00021 0.00001 -0.00056 -0.00055 2.03513 R14 2.05277 0.00023 0.00004 0.00061 0.00066 2.05342 R15 2.05053 -0.00009 0.00008 -0.00027 -0.00019 2.05034 A1 1.87823 0.00014 -0.00003 -0.00214 -0.00218 1.87605 A2 1.90967 -0.00016 -0.00019 -0.00165 -0.00182 1.90785 A3 1.90151 -0.00087 -0.00040 -0.00772 -0.00812 1.89339 A4 1.91590 -0.00006 -0.00050 0.00413 0.00361 1.91951 A5 1.91107 -0.00034 0.00009 -0.00028 -0.00024 1.91083 A6 1.94615 0.00125 0.00100 0.00723 0.00823 1.95438 A7 2.18439 -0.00048 0.00017 -0.00183 -0.00168 2.18271 A8 2.00648 0.00087 -0.00024 0.00474 0.00449 2.01097 A9 2.09230 -0.00038 0.00010 -0.00288 -0.00279 2.08951 A10 2.12607 0.00013 0.00010 0.00078 0.00087 2.12695 A11 2.12776 -0.00017 0.00004 -0.00107 -0.00104 2.12672 A12 2.02936 0.00004 -0.00014 0.00030 0.00015 2.02951 A13 2.12775 -0.00017 0.00004 -0.00107 -0.00104 2.12671 A14 2.02936 0.00004 -0.00014 0.00030 0.00015 2.02951 A15 2.12608 0.00013 0.00011 0.00077 0.00087 2.12695 A16 2.18438 -0.00048 0.00017 -0.00183 -0.00168 2.18271 A17 2.09230 -0.00038 0.00010 -0.00288 -0.00279 2.08951 A18 2.00648 0.00087 -0.00024 0.00474 0.00449 2.01097 A19 1.94615 0.00125 0.00100 0.00723 0.00823 1.95438 A20 1.90151 -0.00087 -0.00040 -0.00772 -0.00812 1.89339 A21 1.91107 -0.00034 0.00009 -0.00028 -0.00024 1.91083 A22 1.90967 -0.00016 -0.00019 -0.00166 -0.00183 1.90784 A23 1.91590 -0.00006 -0.00050 0.00413 0.00361 1.91951 A24 1.87823 0.00014 -0.00004 -0.00213 -0.00218 1.87605 D1 2.02309 0.00011 -0.01603 0.00346 -0.01258 2.01051 D2 -1.12560 0.00028 -0.01422 0.00853 -0.00569 -1.13129 D3 -0.03436 0.00007 -0.01558 0.00460 -0.01097 -0.04533 D4 3.10013 0.00024 -0.01377 0.00967 -0.00408 3.09606 D5 -2.15534 -0.00029 -0.01602 -0.00266 -0.01870 -2.17404 D6 0.97915 -0.00012 -0.01421 0.00241 -0.01180 0.96735 D7 -3.00854 0.00022 -0.00794 -0.03797 -0.04591 -3.05445 D8 -0.89900 0.00023 -0.00781 -0.04057 -0.04840 -0.94741 D9 1.15087 -0.00030 -0.00804 -0.04775 -0.05580 1.09507 D10 -0.95867 -0.00032 -0.00817 -0.04516 -0.05331 -1.01198 D11 1.15087 -0.00030 -0.00804 -0.04776 -0.05580 1.09507 D12 -3.08245 -0.00084 -0.00826 -0.05494 -0.06320 3.13754 D13 1.16512 0.00021 -0.00807 -0.03537 -0.04343 1.12169 D14 -3.00853 0.00022 -0.00794 -0.03797 -0.04592 -3.05445 D15 -0.95866 -0.00032 -0.00817 -0.04516 -0.05332 -1.01198 D16 -0.00456 0.00032 0.00078 0.01063 0.01140 0.00684 D17 3.13754 0.00015 0.00179 0.00303 0.00482 -3.14083 D18 -3.13873 0.00014 -0.00111 0.00530 0.00419 -3.13454 D19 0.00337 -0.00003 -0.00010 -0.00230 -0.00239 0.00098 D20 3.13755 0.00015 0.00179 0.00302 0.00481 -3.14083 D21 0.00336 -0.00003 -0.00010 -0.00230 -0.00239 0.00098 D22 -0.00455 0.00032 0.00078 0.01062 0.01139 0.00684 D23 -3.13874 0.00014 -0.00111 0.00531 0.00420 -3.13454 D24 -2.15538 -0.00029 -0.01602 -0.00265 -0.01869 -2.17407 D25 2.02305 0.00011 -0.01603 0.00347 -0.01257 2.01048 D26 -0.03440 0.00007 -0.01558 0.00462 -0.01096 -0.04536 D27 0.97912 -0.00012 -0.01421 0.00241 -0.01180 0.96732 D28 -1.12563 0.00028 -0.01422 0.00853 -0.00569 -1.13132 D29 3.10010 0.00024 -0.01377 0.00967 -0.00408 3.09603 Item Value Threshold Converged? Maximum Force 0.001252 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 0.104961 0.001800 NO RMS Displacement 0.037308 0.001200 NO Predicted change in Energy=-7.831990D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005547 0.041782 -0.156357 2 1 0 0.076748 0.044059 0.927930 3 1 0 1.015510 -0.010604 -0.549345 4 6 0 -0.661053 1.315716 -0.615473 5 6 0 -0.085457 2.251373 -1.339187 6 1 0 0.933538 2.166480 -1.669693 7 1 0 -0.609238 3.139542 -1.637021 8 1 0 -1.686550 1.433454 -0.308392 9 1 0 -1.896288 -1.573872 -3.882042 10 6 0 -1.925987 -1.471142 -2.814118 11 6 0 -0.828848 -1.364548 -2.096171 12 1 0 -2.901938 -1.454696 -2.364630 13 6 0 -0.786129 -1.218208 -0.594567 14 1 0 0.131494 -1.378686 -2.583355 15 1 0 -0.308480 -2.092985 -0.161707 16 1 0 -1.794850 -1.167796 -0.198148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086624 0.000000 3 H 1.084992 1.751171 0.000000 4 C 1.509322 2.131562 2.138776 0.000000 5 C 2.507920 3.168337 2.636763 1.315494 0.000000 6 H 2.768699 3.462139 2.449816 2.092342 1.074612 7 H 3.488043 4.078181 3.707596 2.091072 1.073264 8 H 2.196146 2.562836 3.073189 1.076942 2.072445 9 H 4.484199 5.444851 4.693532 4.532769 4.937380 10 C 3.617107 4.506629 3.989333 3.768379 4.406824 11 C 2.537097 3.456800 2.761792 3.066666 3.768361 12 H 3.945807 4.686128 4.552698 3.969421 4.766451 13 C 1.551243 2.157747 2.169390 2.537095 3.617097 14 H 2.814944 3.788973 2.605826 3.429357 3.843481 15 H 2.157747 2.429541 2.497904 3.456799 4.506622 16 H 2.169391 2.497904 3.059502 2.761791 3.989324 6 7 8 9 10 6 H 0.000000 7 H 1.824301 0.000000 8 H 3.042257 2.415904 0.000000 9 H 5.185811 5.377070 4.675358 0.000000 10 C 4.766433 4.937387 3.843523 1.073264 0.000000 11 C 3.969389 4.532756 3.429376 2.091071 1.315494 12 H 5.320407 5.185837 3.747892 1.824301 1.074612 13 C 3.945790 4.484192 2.814953 3.488042 2.507919 14 H 3.747833 4.675320 4.048317 2.415903 2.072445 15 H 4.686115 5.444845 3.788979 4.078174 3.168328 16 H 4.552685 4.693526 2.605836 3.707595 2.636763 11 12 13 14 15 11 C 0.000000 12 H 2.092343 0.000000 13 C 1.509323 2.768700 0.000000 14 H 1.076942 3.042257 2.196147 0.000000 15 H 2.131562 3.462125 1.086624 2.562845 0.000000 16 H 2.138776 2.449817 1.084992 3.073189 1.751171 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760639 1.073625 -0.151731 2 1 0 -1.190437 1.990719 0.241926 3 1 0 -0.915423 1.075696 -1.225624 4 6 0 -1.460214 -0.111597 0.467865 5 6 0 -2.195337 -0.983061 -0.188388 6 1 0 -2.348423 -0.911143 -1.249606 7 1 0 -2.671114 -1.808638 0.305530 8 1 0 -1.324514 -0.220460 1.530662 9 1 0 2.671123 -1.808631 -0.305520 10 6 0 2.195350 -0.983048 0.188393 11 6 0 1.460207 -0.111603 -0.467863 12 1 0 2.348455 -0.911111 1.249606 13 6 0 0.760633 1.073624 0.151724 14 1 0 1.324486 -0.220489 -1.530655 15 1 0 1.190433 1.990714 -0.241939 16 1 0 0.915417 1.075702 1.225617 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7635494 2.1767731 1.7784692 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6387626779 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691660782 A.U. after 10 cycles Convg = 0.7687D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064275 0.000141179 -0.000719095 2 1 -0.000083422 -0.000059484 0.000185070 3 1 0.000041759 0.000114419 0.000128492 4 6 -0.000191035 -0.000603999 0.000349200 5 6 0.000170274 -0.000105897 -0.000317230 6 1 0.000025389 0.000025266 0.000070944 7 1 -0.000009184 0.000043398 0.000114053 8 1 0.000087221 0.000123634 0.000011988 9 1 0.000051518 -0.000111041 0.000003430 10 6 -0.000266482 0.000259365 0.000050196 11 6 0.000501422 0.000110809 0.000509897 12 1 0.000007069 -0.000076972 0.000018943 13 6 -0.000343411 0.000506464 -0.000407926 14 1 -0.000100797 -0.000102188 -0.000049730 15 1 0.000177137 -0.000089319 0.000073837 16 1 -0.000003182 -0.000175634 -0.000022068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000719095 RMS 0.000235034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000543220 RMS 0.000141011 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 1.05D+00 RLast= 1.64D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00111 0.00396 0.00685 0.01737 0.02237 Eigenvalues --- 0.03192 0.03192 0.03436 0.03914 0.04140 Eigenvalues --- 0.04752 0.05426 0.05640 0.09224 0.10122 Eigenvalues --- 0.12755 0.12876 0.15783 0.15980 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21148 0.21963 Eigenvalues --- 0.22000 0.24229 0.31672 0.31741 0.33634 Eigenvalues --- 0.35495 0.35550 0.35607 0.35674 0.36475 Eigenvalues --- 0.36484 0.36730 0.36745 0.37005 0.37103 Eigenvalues --- 0.62787 0.633081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.35096139D-05. Quartic linear search produced a step of 0.09759. Iteration 1 RMS(Cart)= 0.01222625 RMS(Int)= 0.00005826 Iteration 2 RMS(Cart)= 0.00008287 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05342 0.00018 0.00006 0.00042 0.00049 2.05391 R2 2.05034 -0.00001 -0.00002 -0.00009 -0.00011 2.05022 R3 2.85221 -0.00054 0.00009 -0.00186 -0.00178 2.85043 R4 2.93142 -0.00032 -0.00040 -0.00006 -0.00047 2.93096 R5 2.48592 0.00013 0.00015 0.00017 0.00032 2.48624 R6 2.03513 -0.00007 -0.00005 -0.00019 -0.00025 2.03488 R7 2.03072 0.00000 -0.00004 -0.00007 -0.00010 2.03062 R8 2.02818 0.00001 0.00003 0.00004 0.00006 2.02824 R9 2.02818 0.00001 0.00002 0.00004 0.00006 2.02824 R10 2.48592 0.00013 0.00015 0.00017 0.00032 2.48624 R11 2.03072 0.00000 -0.00004 -0.00007 -0.00010 2.03062 R12 2.85221 -0.00054 0.00009 -0.00186 -0.00178 2.85043 R13 2.03513 -0.00007 -0.00005 -0.00019 -0.00025 2.03488 R14 2.05342 0.00018 0.00006 0.00042 0.00049 2.05391 R15 2.05034 -0.00001 -0.00002 -0.00010 -0.00011 2.05022 A1 1.87605 -0.00001 -0.00021 -0.00015 -0.00036 1.87569 A2 1.90785 0.00002 -0.00018 -0.00061 -0.00078 1.90706 A3 1.89339 -0.00011 -0.00079 -0.00113 -0.00192 1.89147 A4 1.91951 -0.00008 0.00035 0.00013 0.00048 1.91999 A5 1.91083 0.00013 -0.00002 0.00149 0.00146 1.91229 A6 1.95438 0.00005 0.00080 0.00023 0.00103 1.95540 A7 2.18271 -0.00032 -0.00016 -0.00161 -0.00177 2.18094 A8 2.01097 0.00026 0.00044 0.00150 0.00194 2.01291 A9 2.08951 0.00006 -0.00027 0.00010 -0.00017 2.08934 A10 2.12695 0.00002 0.00009 0.00004 0.00012 2.12707 A11 2.12672 -0.00006 -0.00010 -0.00035 -0.00046 2.12626 A12 2.02951 0.00004 0.00001 0.00034 0.00035 2.02986 A13 2.12671 -0.00006 -0.00010 -0.00035 -0.00046 2.12626 A14 2.02951 0.00004 0.00001 0.00034 0.00035 2.02986 A15 2.12695 0.00002 0.00008 0.00004 0.00012 2.12707 A16 2.18271 -0.00032 -0.00016 -0.00161 -0.00177 2.18094 A17 2.08951 0.00006 -0.00027 0.00010 -0.00017 2.08934 A18 2.01097 0.00026 0.00044 0.00150 0.00194 2.01291 A19 1.95438 0.00005 0.00080 0.00023 0.00103 1.95540 A20 1.89339 -0.00011 -0.00079 -0.00113 -0.00192 1.89147 A21 1.91083 0.00013 -0.00002 0.00149 0.00146 1.91229 A22 1.90784 0.00002 -0.00018 -0.00061 -0.00078 1.90706 A23 1.91951 -0.00008 0.00035 0.00013 0.00048 1.91999 A24 1.87605 -0.00001 -0.00021 -0.00015 -0.00036 1.87569 D1 2.01051 0.00003 -0.00123 0.01994 0.01871 2.02921 D2 -1.13129 0.00007 -0.00056 0.01992 0.01936 -1.11193 D3 -0.04533 0.00007 -0.00107 0.02040 0.01933 -0.02600 D4 3.09606 0.00011 -0.00040 0.02038 0.01998 3.11604 D5 -2.17404 -0.00007 -0.00182 0.01826 0.01643 -2.15761 D6 0.96735 -0.00003 -0.00115 0.01824 0.01709 0.98443 D7 -3.05445 -0.00001 -0.00448 0.00455 0.00007 -3.05438 D8 -0.94741 -0.00003 -0.00472 0.00318 -0.00155 -0.94895 D9 1.09507 -0.00003 -0.00545 0.00319 -0.00226 1.09281 D10 -1.01198 -0.00001 -0.00520 0.00456 -0.00065 -1.01262 D11 1.09507 -0.00003 -0.00545 0.00319 -0.00226 1.09281 D12 3.13754 -0.00003 -0.00617 0.00320 -0.00297 3.13457 D13 1.12169 0.00001 -0.00424 0.00592 0.00168 1.12337 D14 -3.05445 -0.00001 -0.00448 0.00455 0.00007 -3.05438 D15 -1.01198 -0.00001 -0.00520 0.00456 -0.00064 -1.01262 D16 0.00684 -0.00005 0.00111 -0.00294 -0.00183 0.00501 D17 -3.14083 0.00012 0.00047 0.00184 0.00231 -3.13852 D18 -3.13454 -0.00009 0.00041 -0.00292 -0.00251 -3.13705 D19 0.00098 0.00007 -0.00023 0.00186 0.00163 0.00260 D20 -3.14083 0.00012 0.00047 0.00184 0.00231 -3.13852 D21 0.00098 0.00007 -0.00023 0.00186 0.00163 0.00260 D22 0.00684 -0.00005 0.00111 -0.00294 -0.00183 0.00501 D23 -3.13454 -0.00009 0.00041 -0.00292 -0.00251 -3.13705 D24 -2.17407 -0.00007 -0.00182 0.01826 0.01644 -2.15763 D25 2.01048 0.00003 -0.00123 0.01994 0.01872 2.02920 D26 -0.04536 0.00007 -0.00107 0.02040 0.01934 -0.02602 D27 0.96732 -0.00003 -0.00115 0.01825 0.01710 0.98442 D28 -1.13132 0.00007 -0.00055 0.01993 0.01937 -1.11194 D29 3.09603 0.00011 -0.00040 0.02039 0.02000 3.11603 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.048647 0.001800 NO RMS Displacement 0.012249 0.001200 NO Predicted change in Energy=-7.418708D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004018 0.041789 -0.154063 2 1 0 0.071912 0.041883 0.930696 3 1 0 1.015399 -0.007037 -0.543682 4 6 0 -0.664186 1.314539 -0.611036 5 6 0 -0.093188 2.243345 -1.347410 6 1 0 0.921747 2.152673 -1.688521 7 1 0 -0.616287 3.132993 -1.642132 8 1 0 -1.684974 1.439273 -0.291725 9 1 0 -1.891169 -1.564260 -3.882260 10 6 0 -1.921426 -1.458070 -2.814657 11 6 0 -0.823744 -1.366506 -2.095161 12 1 0 -2.897649 -1.428953 -2.366536 13 6 0 -0.783738 -1.219583 -0.594484 14 1 0 0.136794 -1.395450 -2.581014 15 1 0 -0.302518 -2.092595 -0.161369 16 1 0 -1.792969 -1.174174 -0.198923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086882 0.000000 3 H 1.084932 1.751100 0.000000 4 C 1.508382 2.130360 2.138248 0.000000 5 C 2.506068 3.172296 2.634229 1.315662 0.000000 6 H 2.766337 3.469575 2.446175 2.092517 1.074557 7 H 3.486356 4.080199 3.705237 2.090988 1.073297 8 H 2.196499 2.556102 3.073647 1.076812 2.072386 9 H 4.480021 5.440398 4.692460 4.527017 4.914881 10 C 3.610495 4.500104 3.985946 3.758186 4.381295 11 C 2.536995 3.455658 2.763637 3.068565 3.758173 12 H 3.934183 4.674761 4.544952 3.949290 4.731743 13 C 1.550996 2.156295 2.170194 2.536995 3.610488 14 H 2.823717 3.795029 2.617319 3.444768 3.849090 15 H 2.156296 2.426685 2.496521 3.455657 4.500099 16 H 2.170194 2.496521 3.060718 2.763636 3.985940 6 7 8 9 10 6 H 0.000000 7 H 1.824480 0.000000 8 H 3.042198 2.415446 0.000000 9 H 5.151755 5.357955 4.685688 0.000000 10 C 4.731732 4.914882 3.849116 1.073297 0.000000 11 C 3.949267 4.527004 3.444778 2.090987 1.315662 12 H 5.279729 5.151770 3.741944 1.824481 1.074556 13 C 3.934171 4.480014 2.823722 3.486356 2.506069 14 H 3.741907 4.685662 4.073737 2.415445 2.072386 15 H 4.674753 5.440394 3.795032 4.080194 3.172291 16 H 4.544942 4.692454 2.617324 3.705237 2.634229 11 12 13 14 15 11 C 0.000000 12 H 2.092517 0.000000 13 C 1.508382 2.766338 0.000000 14 H 1.076812 3.042198 2.196499 0.000000 15 H 2.130360 3.469567 1.086882 2.556108 0.000000 16 H 2.138248 2.446176 1.084932 3.073647 1.751100 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760551 1.075186 -0.151536 2 1 0 -1.188620 1.992718 0.243689 3 1 0 -0.917130 1.078775 -1.225104 4 6 0 -1.461096 -0.108181 0.468219 5 6 0 -2.182170 -0.988234 -0.192481 6 1 0 -2.321948 -0.923551 -1.255943 7 1 0 -2.662004 -1.811737 0.301047 8 1 0 -1.340588 -0.208849 1.533521 9 1 0 2.662015 -1.811729 -0.301041 10 6 0 2.182179 -0.988225 0.192484 11 6 0 1.461091 -0.108185 -0.468217 12 1 0 2.321969 -0.923529 1.255943 13 6 0 0.760547 1.075185 0.151532 14 1 0 1.340571 -0.208867 -1.533517 15 1 0 1.188617 1.992716 -0.243697 16 1 0 0.917125 1.078779 1.225100 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7319421 2.1909348 1.7859726 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7563784100 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691666383 A.U. after 10 cycles Convg = 0.1817D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192781 0.000029880 0.000044805 2 1 0.000046670 -0.000010822 0.000055343 3 1 -0.000029445 0.000001992 -0.000031841 4 6 0.000153538 -0.000058636 -0.000084088 5 6 -0.000057124 0.000089327 0.000099760 6 1 0.000005470 -0.000022616 -0.000018285 7 1 0.000007253 -0.000011094 -0.000044258 8 1 -0.000003698 -0.000021211 0.000002118 9 1 -0.000024801 0.000038953 -0.000003793 10 6 0.000071114 -0.000111193 -0.000062025 11 6 -0.000150970 0.000054248 0.000091239 12 1 -0.000007213 0.000025243 0.000013788 13 6 0.000171909 0.000003397 -0.000102448 14 1 0.000010124 0.000011027 0.000015651 15 1 -0.000007813 -0.000050822 0.000051864 16 1 0.000007767 0.000032327 -0.000027829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192781 RMS 0.000066483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077604 RMS 0.000030260 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Trust test= 7.55D-01 RLast= 6.50D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00128 0.00391 0.00685 0.01736 0.02235 Eigenvalues --- 0.03192 0.03192 0.03434 0.04112 0.04132 Eigenvalues --- 0.04948 0.05426 0.05629 0.09233 0.10131 Eigenvalues --- 0.12651 0.12762 0.15796 0.15979 0.16000 Eigenvalues --- 0.16000 0.16000 0.16108 0.21283 0.21963 Eigenvalues --- 0.22000 0.23774 0.31359 0.31741 0.33346 Eigenvalues --- 0.35437 0.35495 0.35550 0.35615 0.36472 Eigenvalues --- 0.36484 0.36730 0.36744 0.37005 0.37090 Eigenvalues --- 0.62787 0.632321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.18038432D-07. Quartic linear search produced a step of -0.19549. Iteration 1 RMS(Cart)= 0.00623002 RMS(Int)= 0.00001578 Iteration 2 RMS(Cart)= 0.00002160 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05391 0.00006 -0.00010 0.00029 0.00019 2.05410 R2 2.05022 -0.00002 0.00002 -0.00003 -0.00001 2.05021 R3 2.85043 -0.00005 0.00035 -0.00057 -0.00022 2.85021 R4 2.93096 -0.00003 0.00009 -0.00052 -0.00043 2.93053 R5 2.48624 0.00000 -0.00006 0.00005 -0.00001 2.48623 R6 2.03488 0.00000 0.00005 -0.00004 0.00000 2.03488 R7 2.03062 0.00001 0.00002 0.00003 0.00005 2.03067 R8 2.02824 0.00000 -0.00001 0.00000 -0.00001 2.02823 R9 2.02824 0.00000 -0.00001 0.00000 -0.00001 2.02823 R10 2.48624 0.00000 -0.00006 0.00005 -0.00001 2.48623 R11 2.03062 0.00001 0.00002 0.00003 0.00005 2.03067 R12 2.85043 -0.00005 0.00035 -0.00057 -0.00022 2.85021 R13 2.03488 0.00000 0.00005 -0.00004 0.00000 2.03488 R14 2.05391 0.00006 -0.00010 0.00029 0.00019 2.05410 R15 2.05022 -0.00002 0.00002 -0.00003 -0.00001 2.05021 A1 1.87569 0.00000 0.00007 -0.00014 -0.00007 1.87562 A2 1.90706 0.00002 0.00015 0.00021 0.00037 1.90743 A3 1.89147 0.00000 0.00038 -0.00019 0.00019 1.89165 A4 1.91999 -0.00003 -0.00009 -0.00048 -0.00057 1.91942 A5 1.91229 -0.00002 -0.00028 0.00010 -0.00019 1.91210 A6 1.95540 0.00003 -0.00020 0.00047 0.00027 1.95568 A7 2.18094 0.00008 0.00035 -0.00007 0.00027 2.18121 A8 2.01291 -0.00006 -0.00038 0.00011 -0.00027 2.01264 A9 2.08934 -0.00002 0.00003 -0.00004 0.00000 2.08933 A10 2.12707 -0.00003 -0.00002 -0.00012 -0.00014 2.12692 A11 2.12626 0.00004 0.00009 0.00010 0.00019 2.12645 A12 2.02986 -0.00001 -0.00007 0.00002 -0.00005 2.02981 A13 2.12626 0.00004 0.00009 0.00010 0.00019 2.12645 A14 2.02986 -0.00001 -0.00007 0.00002 -0.00005 2.02981 A15 2.12707 -0.00003 -0.00002 -0.00012 -0.00014 2.12692 A16 2.18094 0.00008 0.00035 -0.00007 0.00027 2.18121 A17 2.08934 -0.00002 0.00003 -0.00004 0.00000 2.08933 A18 2.01291 -0.00006 -0.00038 0.00011 -0.00027 2.01264 A19 1.95540 0.00003 -0.00020 0.00047 0.00027 1.95568 A20 1.89147 0.00000 0.00038 -0.00019 0.00019 1.89165 A21 1.91229 -0.00002 -0.00028 0.00010 -0.00019 1.91210 A22 1.90706 0.00002 0.00015 0.00021 0.00037 1.90743 A23 1.91999 -0.00003 -0.00009 -0.00048 -0.00057 1.91942 A24 1.87569 0.00000 0.00007 -0.00014 -0.00007 1.87562 D1 2.02921 -0.00002 -0.00366 -0.00357 -0.00723 2.02198 D2 -1.11193 -0.00002 -0.00378 -0.00282 -0.00661 -1.11854 D3 -0.02600 -0.00002 -0.00378 -0.00325 -0.00703 -0.03303 D4 3.11604 -0.00002 -0.00391 -0.00250 -0.00641 3.10963 D5 -2.15761 0.00001 -0.00321 -0.00336 -0.00658 -2.16419 D6 0.98443 0.00001 -0.00334 -0.00262 -0.00595 0.97848 D7 -3.05438 -0.00001 -0.00001 -0.00348 -0.00349 -3.05788 D8 -0.94895 0.00003 0.00030 -0.00304 -0.00274 -0.95170 D9 1.09281 0.00002 0.00044 -0.00326 -0.00282 1.08998 D10 -1.01262 -0.00002 0.00013 -0.00370 -0.00358 -1.01620 D11 1.09281 0.00002 0.00044 -0.00327 -0.00282 1.08998 D12 3.13457 0.00002 0.00058 -0.00349 -0.00290 3.13166 D13 1.12337 -0.00005 -0.00033 -0.00392 -0.00425 1.11912 D14 -3.05438 -0.00001 -0.00001 -0.00348 -0.00349 -3.05788 D15 -1.01262 -0.00002 0.00013 -0.00370 -0.00358 -1.01620 D16 0.00501 0.00002 0.00036 0.00062 0.00097 0.00598 D17 -3.13852 -0.00003 -0.00045 0.00030 -0.00015 -3.13868 D18 -3.13705 0.00002 0.00049 -0.00016 0.00033 -3.13672 D19 0.00260 -0.00003 -0.00032 -0.00048 -0.00080 0.00180 D20 -3.13852 -0.00003 -0.00045 0.00029 -0.00016 -3.13868 D21 0.00260 -0.00003 -0.00032 -0.00048 -0.00080 0.00180 D22 0.00501 0.00002 0.00036 0.00062 0.00097 0.00599 D23 -3.13705 0.00002 0.00049 -0.00016 0.00033 -3.13672 D24 -2.15763 0.00001 -0.00321 -0.00336 -0.00657 -2.16420 D25 2.02920 -0.00002 -0.00366 -0.00357 -0.00722 2.02197 D26 -0.02602 -0.00002 -0.00378 -0.00324 -0.00702 -0.03304 D27 0.98442 0.00001 -0.00334 -0.00261 -0.00595 0.97846 D28 -1.11194 -0.00002 -0.00379 -0.00282 -0.00661 -1.11855 D29 3.11603 -0.00002 -0.00391 -0.00250 -0.00641 3.10962 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.023707 0.001800 NO RMS Displacement 0.006225 0.001200 NO Predicted change in Energy=-7.109332D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003371 0.042288 -0.154733 2 1 0 0.069923 0.043158 0.930209 3 1 0 1.015249 -0.006972 -0.542987 4 6 0 -0.663318 1.314873 -0.613991 5 6 0 -0.088565 2.246307 -1.344087 6 1 0 0.928781 2.157637 -1.678570 7 1 0 -0.610937 3.135671 -1.640926 8 1 0 -1.686470 1.437378 -0.301453 9 1 0 -1.895727 -1.568196 -3.881274 10 6 0 -1.924420 -1.463622 -2.813474 11 6 0 -0.826015 -1.364613 -2.096081 12 1 0 -2.899911 -1.441499 -2.363294 13 6 0 -0.783680 -1.219145 -0.595444 14 1 0 0.133747 -1.386337 -2.583845 15 1 0 -0.301488 -2.092343 -0.163535 16 1 0 -1.792520 -1.174716 -0.198791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086982 0.000000 3 H 1.084926 1.751132 0.000000 4 C 1.508265 2.130600 2.137733 0.000000 5 C 2.506135 3.170395 2.633900 1.315656 0.000000 6 H 2.766436 3.466178 2.445927 2.092453 1.074586 7 H 3.486425 4.078963 3.704883 2.091087 1.073292 8 H 2.196216 2.558467 3.073072 1.076814 2.072379 9 H 4.481890 5.441563 4.696314 4.528362 4.924793 10 C 3.612900 4.501439 3.989811 3.761401 4.392384 11 C 2.536943 3.455858 2.765057 3.066384 3.761392 12 H 3.938071 4.676674 4.549710 3.957271 4.747879 13 C 1.550770 2.156308 2.169853 2.536943 3.612895 14 H 2.821090 3.794220 2.616256 3.436884 3.844804 15 H 2.156308 2.427877 2.495306 3.455858 4.501436 16 H 2.169853 2.495306 3.060337 2.765057 3.989807 6 7 8 9 10 6 H 0.000000 7 H 1.824472 0.000000 8 H 3.042165 2.415608 0.000000 9 H 5.168325 5.366211 4.678930 0.000000 10 C 4.747871 4.924795 3.844824 1.073292 0.000000 11 C 3.957256 4.528354 3.436892 2.091087 1.315656 12 H 5.299199 5.168337 3.743201 1.824472 1.074586 13 C 3.938063 4.481885 2.821094 3.486425 2.506135 14 H 3.743174 4.678911 4.061510 2.415608 2.072379 15 H 4.676668 5.441560 3.794223 4.078960 3.170391 16 H 4.549703 4.696310 2.616260 3.704883 2.633900 11 12 13 14 15 11 C 0.000000 12 H 2.092453 0.000000 13 C 1.508265 2.766436 0.000000 14 H 1.076814 3.042165 2.196216 0.000000 15 H 2.130599 3.466171 1.086982 2.558471 0.000000 16 H 2.137733 2.445927 1.084926 3.073072 1.751132 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760754 1.074332 -0.149928 2 1 0 -1.188463 1.991245 0.247393 3 1 0 -0.919369 1.079407 -1.223185 4 6 0 -1.459823 -0.110392 0.468616 5 6 0 -2.187852 -0.985378 -0.191175 6 1 0 -2.334366 -0.915443 -1.253425 7 1 0 -2.666104 -1.810279 0.301541 8 1 0 -1.332341 -0.216311 1.532598 9 1 0 2.666111 -1.810274 -0.301535 10 6 0 2.187858 -0.985372 0.191177 11 6 0 1.459819 -0.110395 -0.468615 12 1 0 2.334381 -0.915427 1.253426 13 6 0 0.760751 1.074331 0.149925 14 1 0 1.332328 -0.216324 -1.532595 15 1 0 1.188461 1.991243 -0.247399 16 1 0 0.919366 1.079410 1.223182 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7482427 2.1852576 1.7832807 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7310165948 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691666985 A.U. after 9 cycles Convg = 0.5216D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002295 0.000005543 0.000022113 2 1 0.000012839 -0.000000318 -0.000013752 3 1 0.000013818 -0.000018011 0.000002489 4 6 -0.000009933 0.000010105 0.000015020 5 6 -0.000019255 0.000006059 -0.000013407 6 1 0.000003583 -0.000001257 0.000000646 7 1 0.000005214 -0.000002202 0.000001416 8 1 -0.000010860 0.000007711 -0.000009342 9 1 -0.000002945 -0.000001414 0.000004786 10 6 0.000007436 0.000012827 -0.000019165 11 6 0.000012702 -0.000014481 -0.000007371 12 1 -0.000002261 -0.000000879 0.000002996 13 6 0.000007468 -0.000021137 0.000004954 14 1 0.000002105 0.000006158 -0.000014874 15 1 -0.000017244 0.000007357 0.000001562 16 1 -0.000004964 0.000003939 0.000021930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022113 RMS 0.000010660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032767 RMS 0.000011255 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 Trust test= 8.47D-01 RLast= 2.52D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00150 0.00402 0.00685 0.01736 0.02285 Eigenvalues --- 0.03192 0.03192 0.03437 0.04058 0.04131 Eigenvalues --- 0.04765 0.05425 0.05649 0.09236 0.10104 Eigenvalues --- 0.12764 0.12949 0.15765 0.15977 0.16000 Eigenvalues --- 0.16000 0.16000 0.16077 0.21307 0.21963 Eigenvalues --- 0.22000 0.24523 0.31741 0.32018 0.32956 Eigenvalues --- 0.35348 0.35495 0.35550 0.35734 0.36484 Eigenvalues --- 0.36485 0.36730 0.36750 0.37005 0.37064 Eigenvalues --- 0.62787 0.632271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.98350178D-08. Quartic linear search produced a step of -0.13357. Iteration 1 RMS(Cart)= 0.00126548 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05410 -0.00001 -0.00003 -0.00001 -0.00004 2.05406 R2 2.05021 0.00001 0.00000 0.00002 0.00002 2.05024 R3 2.85021 0.00003 0.00003 0.00007 0.00010 2.85031 R4 2.93053 0.00001 0.00006 0.00002 0.00008 2.93061 R5 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R6 2.03488 0.00001 0.00000 0.00002 0.00002 2.03491 R7 2.03067 0.00000 -0.00001 0.00001 0.00001 2.03068 R8 2.02823 0.00000 0.00000 -0.00001 -0.00001 2.02822 R9 2.02823 0.00000 0.00000 -0.00001 -0.00001 2.02822 R10 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R11 2.03067 0.00000 -0.00001 0.00001 0.00001 2.03068 R12 2.85021 0.00003 0.00003 0.00007 0.00010 2.85031 R13 2.03488 0.00001 0.00000 0.00002 0.00002 2.03491 R14 2.05410 -0.00001 -0.00003 -0.00001 -0.00004 2.05406 R15 2.05021 0.00001 0.00000 0.00002 0.00002 2.05024 A1 1.87562 -0.00001 0.00001 -0.00007 -0.00007 1.87555 A2 1.90743 0.00001 -0.00005 0.00013 0.00008 1.90751 A3 1.89165 0.00002 -0.00002 0.00013 0.00010 1.89175 A4 1.91942 0.00002 0.00008 0.00007 0.00015 1.91957 A5 1.91210 -0.00001 0.00003 -0.00014 -0.00012 1.91198 A6 1.95568 -0.00003 -0.00004 -0.00010 -0.00014 1.95554 A7 2.18121 0.00000 -0.00004 0.00008 0.00004 2.18125 A8 2.01264 0.00001 0.00004 -0.00001 0.00003 2.01267 A9 2.08933 -0.00001 0.00000 -0.00007 -0.00007 2.08926 A10 2.12692 0.00000 0.00002 -0.00005 -0.00003 2.12689 A11 2.12645 0.00001 -0.00003 0.00006 0.00004 2.12649 A12 2.02981 0.00000 0.00001 -0.00001 -0.00001 2.02980 A13 2.12645 0.00001 -0.00003 0.00006 0.00004 2.12649 A14 2.02981 0.00000 0.00001 -0.00001 -0.00001 2.02980 A15 2.12692 0.00000 0.00002 -0.00005 -0.00003 2.12689 A16 2.18121 0.00000 -0.00004 0.00008 0.00004 2.18125 A17 2.08933 -0.00001 0.00000 -0.00007 -0.00007 2.08926 A18 2.01264 0.00001 0.00004 -0.00001 0.00003 2.01267 A19 1.95568 -0.00003 -0.00004 -0.00010 -0.00014 1.95554 A20 1.89165 0.00002 -0.00002 0.00013 0.00010 1.89175 A21 1.91210 -0.00001 0.00002 -0.00014 -0.00012 1.91198 A22 1.90743 0.00001 -0.00005 0.00013 0.00008 1.90751 A23 1.91942 0.00002 0.00008 0.00007 0.00015 1.91957 A24 1.87562 -0.00001 0.00001 -0.00007 -0.00007 1.87555 D1 2.02198 0.00001 0.00097 0.00010 0.00107 2.02305 D2 -1.11854 0.00000 0.00088 -0.00014 0.00075 -1.11779 D3 -0.03303 0.00000 0.00094 0.00008 0.00102 -0.03202 D4 3.10963 -0.00001 0.00086 -0.00016 0.00069 3.11032 D5 -2.16419 0.00001 0.00088 0.00028 0.00116 -2.16303 D6 0.97848 0.00000 0.00080 0.00004 0.00084 0.97931 D7 -3.05788 0.00001 0.00047 0.00059 0.00105 -3.05683 D8 -0.95170 0.00001 0.00037 0.00077 0.00113 -0.95056 D9 1.08998 0.00000 0.00038 0.00067 0.00104 1.09103 D10 -1.01620 0.00000 0.00048 0.00049 0.00097 -1.01523 D11 1.08998 0.00000 0.00038 0.00067 0.00104 1.09103 D12 3.13166 -0.00001 0.00039 0.00057 0.00096 3.13262 D13 1.11912 0.00000 0.00057 0.00041 0.00098 1.12010 D14 -3.05788 0.00001 0.00047 0.00059 0.00105 -3.05683 D15 -1.01620 0.00000 0.00048 0.00049 0.00097 -1.01523 D16 0.00598 0.00000 -0.00013 -0.00010 -0.00023 0.00576 D17 -3.13868 0.00000 0.00002 -0.00022 -0.00020 -3.13888 D18 -3.13672 0.00000 -0.00004 0.00015 0.00011 -3.13661 D19 0.00180 0.00000 0.00011 0.00003 0.00013 0.00194 D20 -3.13868 0.00000 0.00002 -0.00022 -0.00020 -3.13888 D21 0.00180 0.00000 0.00011 0.00003 0.00013 0.00194 D22 0.00599 0.00000 -0.00013 -0.00010 -0.00023 0.00576 D23 -3.13672 0.00000 -0.00004 0.00015 0.00011 -3.13661 D24 -2.16420 0.00001 0.00088 0.00028 0.00116 -2.16304 D25 2.02197 0.00001 0.00096 0.00011 0.00107 2.02304 D26 -0.03304 0.00000 0.00094 0.00008 0.00102 -0.03203 D27 0.97846 0.00000 0.00080 0.00004 0.00084 0.97930 D28 -1.11855 0.00000 0.00088 -0.00013 0.00075 -1.11780 D29 3.10962 -0.00001 0.00086 -0.00016 0.00070 3.11031 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004529 0.001800 NO RMS Displacement 0.001266 0.001200 NO Predicted change in Energy=-3.981974D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003596 0.042122 -0.154587 2 1 0 0.070813 0.042844 0.930294 3 1 0 1.015266 -0.007224 -0.543407 4 6 0 -0.663447 1.314751 -0.613384 5 6 0 -0.089564 2.245763 -1.344704 6 1 0 0.927328 2.156781 -1.680490 7 1 0 -0.612187 3.135062 -1.641276 8 1 0 -1.686211 1.437546 -0.299652 9 1 0 -1.894702 -1.567231 -3.881542 10 6 0 -1.923750 -1.462553 -2.813768 11 6 0 -0.825573 -1.364989 -2.095825 12 1 0 -2.899425 -1.439102 -2.364046 13 6 0 -0.783745 -1.219234 -0.595148 14 1 0 0.134378 -1.387924 -2.583186 15 1 0 -0.302086 -2.092492 -0.162815 16 1 0 -1.792670 -1.174253 -0.198739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086962 0.000000 3 H 1.084940 1.751083 0.000000 4 C 1.508318 2.130687 2.137894 0.000000 5 C 2.506210 3.170833 2.634137 1.315657 0.000000 6 H 2.766486 3.466777 2.446142 2.092438 1.074588 7 H 3.486504 4.079372 3.705116 2.091106 1.073286 8 H 2.196292 2.558339 3.073233 1.076825 2.072348 9 H 4.481489 5.441448 4.695177 4.527987 4.922701 10 C 3.612472 4.501389 3.988777 3.760780 4.390215 11 C 2.536905 3.455850 2.764456 3.066744 3.760773 12 H 3.937419 4.676661 4.548605 3.955771 4.744745 13 C 1.550813 2.156406 2.169813 2.536905 3.612468 14 H 2.821388 3.794164 2.615912 3.438182 3.845473 15 H 2.156406 2.427674 2.495718 3.455849 4.501386 16 H 2.169813 2.495718 3.060271 2.764456 3.988773 6 7 8 9 10 6 H 0.000000 7 H 1.824467 0.000000 8 H 3.042137 2.415584 0.000000 9 H 5.164954 5.364252 4.679967 0.000000 10 C 4.744739 4.922703 3.845488 1.073286 0.000000 11 C 3.955759 4.527980 3.438188 2.091106 1.315657 12 H 5.295438 5.164962 3.742822 1.824467 1.074588 13 C 3.937413 4.481486 2.821391 3.486504 2.506210 14 H 3.742801 4.679952 4.063539 2.415584 2.072348 15 H 4.676656 5.441446 3.794166 4.079369 3.170830 16 H 4.548600 4.695173 2.615915 3.705116 2.634137 11 12 13 14 15 11 C 0.000000 12 H 2.092438 0.000000 13 C 1.508318 2.766486 0.000000 14 H 1.076825 3.042137 2.196292 0.000000 15 H 2.130686 3.466771 1.086962 2.558342 0.000000 16 H 2.137894 2.446142 1.084940 3.073233 1.751083 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760694 1.074547 -0.150339 2 1 0 -1.188607 1.991679 0.246202 3 1 0 -0.918609 1.079134 -1.223715 4 6 0 -1.460050 -0.109922 0.468497 5 6 0 -2.186750 -0.985980 -0.191338 6 1 0 -2.332014 -0.917110 -1.253833 7 1 0 -2.665118 -1.810705 0.301547 8 1 0 -1.333737 -0.214877 1.532726 9 1 0 2.665123 -1.810701 -0.301543 10 6 0 2.186755 -0.985975 0.191340 11 6 0 1.460047 -0.109925 -0.468496 12 1 0 2.332026 -0.917098 1.253833 13 6 0 0.760692 1.074547 0.150336 14 1 0 1.333728 -0.214887 -1.532724 15 1 0 1.188605 1.991677 -0.246207 16 1 0 0.918607 1.079136 1.223712 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7447374 2.1864229 1.7837968 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7352355551 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691667022 A.U. after 8 cycles Convg = 0.7410D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003393 0.000005411 -0.000002795 2 1 -0.000000775 0.000000958 -0.000002053 3 1 0.000003974 0.000003825 -0.000000319 4 6 -0.000000197 -0.000007246 0.000002218 5 6 0.000000511 -0.000002868 -0.000002875 6 1 0.000001613 0.000001038 0.000000651 7 1 0.000000231 -0.000001007 0.000001826 8 1 -0.000000648 0.000000058 0.000000498 9 1 0.000001001 -0.000000935 0.000001567 10 6 -0.000001032 0.000003703 0.000001462 11 6 0.000003324 0.000002268 0.000006425 12 1 -0.000001294 -0.000001541 0.000000219 13 6 -0.000005723 -0.000001734 -0.000003598 14 1 0.000000764 -0.000000268 -0.000000178 15 1 -0.000000637 0.000001330 -0.000001891 16 1 -0.000004507 -0.000002992 -0.000001158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007246 RMS 0.000002649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009835 RMS 0.000002719 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 Trust test= 9.29D-01 RLast= 4.52D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00157 0.00398 0.00685 0.01736 0.02269 Eigenvalues --- 0.03192 0.03192 0.03426 0.04115 0.04132 Eigenvalues --- 0.04811 0.05425 0.05632 0.09234 0.10295 Eigenvalues --- 0.12763 0.13251 0.15709 0.15976 0.16000 Eigenvalues --- 0.16000 0.16000 0.16078 0.21227 0.21963 Eigenvalues --- 0.22000 0.23658 0.31741 0.32104 0.33834 Eigenvalues --- 0.35288 0.35483 0.35495 0.35550 0.36459 Eigenvalues --- 0.36484 0.36716 0.36734 0.37005 0.37021 Eigenvalues --- 0.62787 0.632031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.06326. Iteration 1 RMS(Cart)= 0.00007973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05406 0.00000 0.00000 -0.00001 -0.00001 2.05405 R2 2.05024 0.00000 0.00000 0.00001 0.00001 2.05025 R3 2.85031 -0.00001 -0.00001 -0.00002 -0.00002 2.85028 R4 2.93061 0.00000 -0.00001 0.00002 0.00001 2.93062 R5 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R6 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R7 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R8 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R9 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R10 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R11 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R12 2.85031 -0.00001 -0.00001 -0.00002 -0.00002 2.85028 R13 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R14 2.05406 0.00000 0.00000 -0.00001 -0.00001 2.05405 R15 2.05024 0.00000 0.00000 0.00001 0.00001 2.05025 A1 1.87555 0.00000 0.00000 -0.00001 0.00000 1.87555 A2 1.90751 0.00000 0.00000 0.00000 -0.00001 1.90750 A3 1.89175 0.00000 -0.00001 0.00001 0.00000 1.89176 A4 1.91957 0.00000 -0.00001 0.00000 0.00000 1.91956 A5 1.91198 0.00001 0.00001 0.00003 0.00004 1.91202 A6 1.95554 -0.00001 0.00001 -0.00003 -0.00003 1.95551 A7 2.18125 0.00000 0.00000 -0.00001 -0.00001 2.18124 A8 2.01267 0.00000 0.00000 0.00001 0.00001 2.01268 A9 2.08926 0.00000 0.00000 0.00000 0.00001 2.08927 A10 2.12689 0.00000 0.00000 0.00001 0.00001 2.12690 A11 2.12649 0.00000 0.00000 -0.00001 -0.00001 2.12648 A12 2.02980 0.00000 0.00000 0.00000 0.00000 2.02980 A13 2.12649 0.00000 0.00000 -0.00001 -0.00001 2.12648 A14 2.02980 0.00000 0.00000 0.00000 0.00000 2.02980 A15 2.12689 0.00000 0.00000 0.00001 0.00001 2.12690 A16 2.18125 0.00000 0.00000 -0.00001 -0.00001 2.18124 A17 2.08926 0.00000 0.00000 0.00000 0.00001 2.08927 A18 2.01267 0.00000 0.00000 0.00001 0.00001 2.01268 A19 1.95554 -0.00001 0.00001 -0.00003 -0.00003 1.95551 A20 1.89175 0.00000 -0.00001 0.00001 0.00000 1.89176 A21 1.91198 0.00001 0.00001 0.00003 0.00004 1.91202 A22 1.90751 0.00000 0.00000 0.00000 -0.00001 1.90750 A23 1.91957 0.00000 -0.00001 0.00000 0.00000 1.91956 A24 1.87555 0.00000 0.00000 -0.00001 0.00000 1.87555 D1 2.02305 0.00000 -0.00007 -0.00001 -0.00007 2.02298 D2 -1.11779 0.00000 -0.00005 -0.00002 -0.00007 -1.11786 D3 -0.03202 0.00000 -0.00006 0.00000 -0.00006 -0.03208 D4 3.11032 0.00000 -0.00004 -0.00002 -0.00006 3.11026 D5 -2.16303 0.00000 -0.00007 -0.00002 -0.00009 -2.16312 D6 0.97931 0.00000 -0.00005 -0.00004 -0.00009 0.97922 D7 -3.05683 0.00000 -0.00007 0.00000 -0.00006 -3.05689 D8 -0.95056 0.00000 -0.00007 -0.00002 -0.00009 -0.95065 D9 1.09103 0.00000 -0.00007 0.00000 -0.00007 1.09096 D10 -1.01523 0.00000 -0.00006 0.00002 -0.00004 -1.01528 D11 1.09103 0.00000 -0.00007 0.00000 -0.00007 1.09096 D12 3.13262 0.00000 -0.00006 0.00001 -0.00005 3.13257 D13 1.12010 0.00000 -0.00006 0.00002 -0.00004 1.12006 D14 -3.05683 0.00000 -0.00007 0.00000 -0.00006 -3.05689 D15 -1.01523 0.00000 -0.00006 0.00002 -0.00004 -1.01528 D16 0.00576 0.00000 0.00001 -0.00004 -0.00002 0.00573 D17 -3.13888 0.00000 0.00001 0.00001 0.00002 -3.13886 D18 -3.13661 0.00000 -0.00001 -0.00002 -0.00003 -3.13664 D19 0.00194 0.00000 -0.00001 0.00003 0.00002 0.00195 D20 -3.13888 0.00000 0.00001 0.00001 0.00002 -3.13886 D21 0.00194 0.00000 -0.00001 0.00003 0.00002 0.00195 D22 0.00576 0.00000 0.00001 -0.00004 -0.00002 0.00574 D23 -3.13661 0.00000 -0.00001 -0.00002 -0.00003 -3.13664 D24 -2.16304 0.00000 -0.00007 -0.00002 -0.00009 -2.16313 D25 2.02304 0.00000 -0.00007 0.00000 -0.00007 2.02297 D26 -0.03203 0.00000 -0.00006 0.00000 -0.00006 -0.03209 D27 0.97930 0.00000 -0.00005 -0.00003 -0.00009 0.97922 D28 -1.11780 0.00000 -0.00005 -0.00002 -0.00007 -1.11787 D29 3.11031 0.00000 -0.00004 -0.00001 -0.00006 3.11026 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000278 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-1.142150D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0849 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5083 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5508 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3157 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0768 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0746 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0733 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0733 -DE/DX = 0.0 ! ! R10 R(10,11) 1.3157 -DE/DX = 0.0 ! ! R11 R(10,12) 1.0746 -DE/DX = 0.0 ! ! R12 R(11,13) 1.5083 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.087 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.4612 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.292 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.3896 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.983 -DE/DX = 0.0 ! ! A5 A(3,1,13) 109.5486 -DE/DX = 0.0 ! ! A6 A(4,1,13) 112.0442 -DE/DX = 0.0 ! ! A7 A(1,4,5) 124.9765 -DE/DX = 0.0 ! ! A8 A(1,4,8) 115.3175 -DE/DX = 0.0 ! ! A9 A(5,4,8) 119.706 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.8618 -DE/DX = 0.0 ! ! A11 A(4,5,7) 121.8388 -DE/DX = 0.0 ! ! A12 A(6,5,7) 116.2992 -DE/DX = 0.0 ! ! A13 A(9,10,11) 121.8388 -DE/DX = 0.0 ! ! A14 A(9,10,12) 116.2992 -DE/DX = 0.0 ! ! A15 A(11,10,12) 121.8619 -DE/DX = 0.0 ! ! A16 A(10,11,13) 124.9765 -DE/DX = 0.0 ! ! A17 A(10,11,14) 119.706 -DE/DX = 0.0 ! ! A18 A(13,11,14) 115.3175 -DE/DX = 0.0 ! ! A19 A(1,13,11) 112.0442 -DE/DX = 0.0 ! ! A20 A(1,13,15) 108.3896 -DE/DX = 0.0 ! ! A21 A(1,13,16) 109.5486 -DE/DX = 0.0 ! ! A22 A(11,13,15) 109.292 -DE/DX = 0.0 ! ! A23 A(11,13,16) 109.983 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.4612 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 115.9123 -DE/DX = 0.0 ! ! D2 D(2,1,4,8) -64.0448 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -1.8344 -DE/DX = 0.0 ! ! D4 D(3,1,4,8) 178.2084 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) -123.9323 -DE/DX = 0.0 ! ! D6 D(13,1,4,8) 56.1105 -DE/DX = 0.0 ! ! D7 D(2,1,13,11) -175.1432 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -54.4633 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 62.5112 -DE/DX = 0.0 ! ! D10 D(3,1,13,11) -58.1686 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) 62.5112 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) 179.4858 -DE/DX = 0.0 ! ! D13 D(4,1,13,11) 64.1769 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) -175.1432 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -58.1686 -DE/DX = 0.0 ! ! D16 D(1,4,5,6) 0.3299 -DE/DX = 0.0 ! ! D17 D(1,4,5,7) -179.8446 -DE/DX = 0.0 ! ! D18 D(8,4,5,6) -179.7146 -DE/DX = 0.0 ! ! D19 D(8,4,5,7) 0.1109 -DE/DX = 0.0 ! ! D20 D(9,10,11,13) -179.8445 -DE/DX = 0.0 ! ! D21 D(9,10,11,14) 0.1109 -DE/DX = 0.0 ! ! D22 D(12,10,11,13) 0.33 -DE/DX = 0.0 ! ! D23 D(12,10,11,14) -179.7146 -DE/DX = 0.0 ! ! D24 D(10,11,13,1) -123.9329 -DE/DX = 0.0 ! ! D25 D(10,11,13,15) 115.9118 -DE/DX = 0.0 ! ! D26 D(10,11,13,16) -1.835 -DE/DX = 0.0 ! ! D27 D(14,11,13,1) 56.11 -DE/DX = 0.0 ! ! D28 D(14,11,13,15) -64.0453 -DE/DX = 0.0 ! ! D29 D(14,11,13,16) 178.2079 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003596 0.042122 -0.154587 2 1 0 0.070813 0.042844 0.930294 3 1 0 1.015266 -0.007224 -0.543407 4 6 0 -0.663447 1.314751 -0.613384 5 6 0 -0.089564 2.245763 -1.344704 6 1 0 0.927328 2.156781 -1.680490 7 1 0 -0.612187 3.135062 -1.641276 8 1 0 -1.686211 1.437546 -0.299652 9 1 0 -1.894702 -1.567231 -3.881542 10 6 0 -1.923750 -1.462553 -2.813768 11 6 0 -0.825573 -1.364989 -2.095825 12 1 0 -2.899425 -1.439102 -2.364046 13 6 0 -0.783745 -1.219234 -0.595148 14 1 0 0.134378 -1.387924 -2.583186 15 1 0 -0.302086 -2.092492 -0.162815 16 1 0 -1.792670 -1.174253 -0.198739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086962 0.000000 3 H 1.084940 1.751083 0.000000 4 C 1.508318 2.130687 2.137894 0.000000 5 C 2.506210 3.170833 2.634137 1.315657 0.000000 6 H 2.766486 3.466777 2.446142 2.092438 1.074588 7 H 3.486504 4.079372 3.705116 2.091106 1.073286 8 H 2.196292 2.558339 3.073233 1.076825 2.072348 9 H 4.481489 5.441448 4.695177 4.527987 4.922701 10 C 3.612472 4.501389 3.988777 3.760780 4.390215 11 C 2.536905 3.455850 2.764456 3.066744 3.760773 12 H 3.937419 4.676661 4.548605 3.955771 4.744745 13 C 1.550813 2.156406 2.169813 2.536905 3.612468 14 H 2.821388 3.794164 2.615912 3.438182 3.845473 15 H 2.156406 2.427674 2.495718 3.455849 4.501386 16 H 2.169813 2.495718 3.060271 2.764456 3.988773 6 7 8 9 10 6 H 0.000000 7 H 1.824467 0.000000 8 H 3.042137 2.415584 0.000000 9 H 5.164954 5.364252 4.679967 0.000000 10 C 4.744739 4.922703 3.845488 1.073286 0.000000 11 C 3.955759 4.527980 3.438188 2.091106 1.315657 12 H 5.295438 5.164962 3.742822 1.824467 1.074588 13 C 3.937413 4.481486 2.821391 3.486504 2.506210 14 H 3.742801 4.679952 4.063539 2.415584 2.072348 15 H 4.676656 5.441446 3.794166 4.079369 3.170830 16 H 4.548600 4.695173 2.615915 3.705116 2.634137 11 12 13 14 15 11 C 0.000000 12 H 2.092438 0.000000 13 C 1.508318 2.766486 0.000000 14 H 1.076825 3.042137 2.196292 0.000000 15 H 2.130686 3.466771 1.086962 2.558342 0.000000 16 H 2.137894 2.446142 1.084940 3.073233 1.751083 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760694 1.074547 -0.150339 2 1 0 -1.188607 1.991679 0.246202 3 1 0 -0.918609 1.079134 -1.223715 4 6 0 -1.460050 -0.109922 0.468497 5 6 0 -2.186750 -0.985980 -0.191338 6 1 0 -2.332014 -0.917110 -1.253833 7 1 0 -2.665118 -1.810705 0.301547 8 1 0 -1.333737 -0.214877 1.532726 9 1 0 2.665123 -1.810701 -0.301543 10 6 0 2.186755 -0.985975 0.191340 11 6 0 1.460047 -0.109925 -0.468496 12 1 0 2.332026 -0.917098 1.253833 13 6 0 0.760692 1.074547 0.150336 14 1 0 1.333728 -0.214887 -1.532724 15 1 0 1.188605 1.991677 -0.246207 16 1 0 0.918607 1.079136 1.223712 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7447374 2.1864229 1.7837968 ********************************************************************** 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 -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64665 -0.63626 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55353 -0.52382 -0.49999 -0.47374 Alpha occ. eigenvalues -- -0.46622 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19675 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36481 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38904 0.44019 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59281 0.61877 0.84680 0.90492 0.93240 Alpha virt. eigenvalues -- 0.94761 0.94783 1.01701 1.02382 1.05186 Alpha virt. eigenvalues -- 1.08797 1.09196 1.12180 1.12277 1.14996 Alpha virt. eigenvalues -- 1.19762 1.23007 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37256 1.40327 1.40428 1.44116 Alpha virt. eigenvalues -- 1.46236 1.48700 1.62137 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72965 1.76960 1.97845 2.18681 2.25562 Alpha virt. eigenvalues -- 2.49054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458628 0.387700 0.391218 0.267088 -0.078341 -0.001964 2 H 0.387700 0.503815 -0.023224 -0.048814 0.000533 0.000080 3 H 0.391218 -0.023224 0.501012 -0.050526 0.001954 0.002358 4 C 0.267088 -0.048814 -0.050526 5.266718 0.549011 -0.055069 5 C -0.078341 0.000533 0.001954 0.549011 5.187652 0.399978 6 H -0.001964 0.000080 0.002358 -0.055069 0.399978 0.472001 7 H 0.002630 -0.000064 0.000056 -0.051145 0.396373 -0.021818 8 H -0.041263 -0.000154 0.002267 0.398150 -0.040206 0.002328 9 H -0.000071 0.000001 0.000001 0.000006 0.000004 0.000000 10 C 0.000848 -0.000049 0.000080 0.000695 -0.000064 0.000000 11 C -0.090289 0.003922 -0.001258 0.001765 0.000696 0.000027 12 H 0.000001 0.000000 0.000004 0.000027 0.000000 0.000000 13 C 0.248412 -0.045026 -0.041203 -0.090289 0.000848 0.000001 14 H -0.000404 -0.000024 0.001946 0.000186 0.000060 0.000028 15 H -0.045026 -0.001409 -0.001294 0.003922 -0.000049 0.000000 16 H -0.041203 -0.001294 0.002909 -0.001258 0.000080 0.000004 7 8 9 10 11 12 1 C 0.002630 -0.041263 -0.000071 0.000848 -0.090289 0.000001 2 H -0.000064 -0.000154 0.000001 -0.000049 0.003922 0.000000 3 H 0.000056 0.002267 0.000001 0.000080 -0.001258 0.000004 4 C -0.051145 0.398150 0.000006 0.000695 0.001765 0.000027 5 C 0.396373 -0.040206 0.000004 -0.000064 0.000696 0.000000 6 H -0.021818 0.002328 0.000000 0.000000 0.000027 0.000000 7 H 0.467185 -0.002165 0.000000 0.000004 0.000006 0.000000 8 H -0.002165 0.461027 0.000001 0.000060 0.000186 0.000028 9 H 0.000000 0.000001 0.467185 0.396373 -0.051145 -0.021818 10 C 0.000004 0.000060 0.396373 5.187652 0.549011 0.399978 11 C 0.000006 0.000186 -0.051145 0.549011 5.266718 -0.055069 12 H 0.000000 0.000028 -0.021818 0.399978 -0.055069 0.472001 13 C -0.000071 -0.000404 0.002630 -0.078341 0.267088 -0.001964 14 H 0.000001 0.000019 -0.002165 -0.040206 0.398150 0.002328 15 H 0.000001 -0.000024 -0.000064 0.000533 -0.048814 0.000080 16 H 0.000001 0.001946 0.000056 0.001954 -0.050526 0.002358 13 14 15 16 1 C 0.248412 -0.000404 -0.045026 -0.041203 2 H -0.045026 -0.000024 -0.001409 -0.001294 3 H -0.041203 0.001946 -0.001294 0.002909 4 C -0.090289 0.000186 0.003922 -0.001258 5 C 0.000848 0.000060 -0.000049 0.000080 6 H 0.000001 0.000028 0.000000 0.000004 7 H -0.000071 0.000001 0.000001 0.000001 8 H -0.000404 0.000019 -0.000024 0.001946 9 H 0.002630 -0.002165 -0.000064 0.000056 10 C -0.078341 -0.040206 0.000533 0.001954 11 C 0.267088 0.398150 -0.048814 -0.050526 12 H -0.001964 0.002328 0.000080 0.002358 13 C 5.458628 -0.041263 0.387700 0.391218 14 H -0.041263 0.461027 -0.000154 0.002267 15 H 0.387700 -0.000154 0.503815 -0.023224 16 H 0.391218 0.002267 -0.023224 0.501012 Mulliken atomic charges: 1 1 C -0.457965 2 H 0.224007 3 H 0.213698 4 C -0.190468 5 C -0.418528 6 H 0.202045 7 H 0.209005 8 H 0.218205 9 H 0.209005 10 C -0.418529 11 C -0.190468 12 H 0.202045 13 C -0.457964 14 H 0.218205 15 H 0.224007 16 H 0.213698 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.020259 2 H 0.000000 3 H 0.000000 4 C 0.027737 5 C -0.007478 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.007478 11 C 0.027737 12 H 0.000000 13 C -0.020259 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 735.8539 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3804 Z= 0.0000 Tot= 0.3804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7346 YY= -38.3907 ZZ= -36.3678 XY= 0.0000 XZ= 0.6186 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9036 YY= 0.4403 ZZ= 2.4633 XY= 0.0000 XZ= 0.6186 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 1.2394 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2190 XXZ= 0.0001 XZZ= 0.0000 YZZ= -0.8677 YYZ= 0.0000 XYZ= 0.3092 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2240 YYYY= -250.2923 ZZZZ= -92.9473 XXXY= -0.0001 XXXZ= 8.4425 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 3.2479 ZZZY= 0.0001 XXYY= -136.6713 XXZZ= -121.0324 YYZZ= -59.6701 XXYZ= 0.0000 YYXZ= -3.8709 ZZXY= 0.0000 N-N= 2.187352355551D+02 E-N=-9.757214407304D+02 KE= 2.312792383373D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 C,4,B4,1,A3,3,D2,0 H,5,B5,4,A4,1,D3,0 H,5,B6,4,A5,1,D4,0 H,4,B7,1,A6,5,D5,0 H,5,B8,4,A7,1,D6,0 C,5,B9,4,A8,1,D7,0 C,10,B10,5,A9,4,D8,0 H,10,B11,5,A10,4,D9,0 C,11,B12,10,A11,5,D10,0 H,11,B13,10,A12,5,D11,0 H,13,B14,11,A13,10,D12,0 H,13,B15,11,A14,10,D13,0 Variables: B1=1.08696152 B2=1.08493955 B3=1.50831811 B4=1.3156569 B5=1.07458849 B6=1.07328643 B7=1.0768255 B8=4.9227013 B9=4.39021535 B10=1.31565689 B11=1.0745885 B12=1.50831815 B13=1.0768255 B14=1.08696156 B15=1.08493955 A1=107.4612033 A2=109.98302331 A3=124.97650606 A4=121.86184965 A5=121.83877341 A6=115.31751017 A7=65.06328781 A8=53.56129805 A9=53.56096855 A10=102.7594357 A11=124.97650609 A12=119.70596837 A13=109.29202997 A14=109.98301794 D1=118.87585601 D2=-1.83441655 D3=0.32992918 D4=-179.84455321 D5=-179.95717878 D6=82.81507556 D7=82.53382253 D8=-68.27595891 D9=52.093962 D10=82.53419373 D11=-97.51043178 D12=115.91177291 D13=-1.83496994 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|18-Feb-2009|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.0035956434,0.04212229 31,-0.1545870724|H,0.0708131491,0.0428441815,0.9302938565|H,1.01526645 53,-0.0072240333,-0.5434069907|C,-0.6634469485,1.3147507508,-0.6133838 795|C,-0.0895642907,2.2457625051,-1.3447038326|H,0.9273281591,2.156780 9793,-1.6804901708|H,-0.612186879,3.1350622749,-1.6412764542|H,-1.6862 112973,1.4375462668,-0.2996523012|H,-1.8947019399,-1.5672306996,-3.881 5422088|C,-1.9237500706,-1.4625531391,-2.8137676288|C,-0.8255732589,-1 .3649886877,-2.0958247852|H,-2.8994248831,-1.439102272,-2.364046425|C, -0.7837449961,-1.2192343212,-0.5951483693|H,0.1343778091,-1.3879235569 ,-2.5831861415|H,-0.302086233,-2.0924917107,-0.1628154004|H,-1.7926700 25,-1.17425291,-0.1987385019||Version=IA32W-G03RevE.01|State=1-A|HF=-2 31.691667|RMSD=7.410e-009|RMSF=2.649e-006|Thermal=0.|Dipole=0.0447843, -0.0711925,0.1237941|PG=C01 [X(C6H10)]||@ This summer one third of the nation will be ill-housed ill-nourished and ill-clad. Only they call it a vacation. -- Jonas Salk Job cpu time: 0 days 0 hours 1 minutes 53.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 18 15:41:21 2009.