Entering Link 1 = C:\G03W\l1.exe PID= 604. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 17-Mar-2011 ****************************************** %chk=Gauche3.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- Gauche 3 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 2 B8 1 A7 3 D6 0 H 3 B9 2 A8 1 D7 0 H 3 B10 2 A9 1 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 5 B13 4 A12 3 D11 0 H 6 B14 5 A13 4 D12 0 H 6 B15 5 A14 4 D13 0 Variables: B1 1.337 B2 1.497 B3 1.523 B4 1.497 B5 1.337 B6 1.1 B7 1.1 B8 1.1 B9 1.113 B10 1.113 B11 1.113 B12 1.113 B13 1.1 B14 1.1 B15 1.1 A1 120. A2 109.49999 A3 109.49999 A4 120. A5 120. A6 120. A7 120. A8 109.44184 A9 109.46184 A10 109.44184 A11 109.4618 A12 120. A13 120. A14 120. D1 -125.05 D2 43.18 D3 72.34 D4 180. D5 0. D6 180. D7 -5.08636 D8 114.94967 D9 163.14364 D10 -76.82036 D11 -107.66 D12 180. D13 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.337 estimate D2E/DX2 ! ! R2 R(1,7) 1.1 estimate D2E/DX2 ! ! R3 R(1,8) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.497 estimate D2E/DX2 ! ! R5 R(2,9) 1.1 estimate D2E/DX2 ! ! R6 R(3,4) 1.523 estimate D2E/DX2 ! ! R7 R(3,10) 1.113 estimate D2E/DX2 ! ! R8 R(3,11) 1.113 estimate D2E/DX2 ! ! R9 R(4,5) 1.497 estimate D2E/DX2 ! ! R10 R(4,12) 1.113 estimate D2E/DX2 ! ! R11 R(4,13) 1.113 estimate D2E/DX2 ! ! R12 R(5,6) 1.337 estimate D2E/DX2 ! ! R13 R(5,14) 1.1 estimate D2E/DX2 ! ! R14 R(6,15) 1.1 estimate D2E/DX2 ! ! R15 R(6,16) 1.1 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0 estimate D2E/DX2 ! ! A3 A(7,1,8) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,9) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 109.5 estimate D2E/DX2 ! ! A8 A(2,3,10) 109.4418 estimate D2E/DX2 ! ! A9 A(2,3,11) 109.4618 estimate D2E/DX2 ! ! A10 A(4,3,10) 109.4418 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.4618 estimate D2E/DX2 ! ! A12 A(10,3,11) 109.52 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.5 estimate D2E/DX2 ! ! A14 A(3,4,12) 109.4418 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.4618 estimate D2E/DX2 ! ! A16 A(5,4,12) 109.4418 estimate D2E/DX2 ! ! A17 A(5,4,13) 109.4618 estimate D2E/DX2 ! ! A18 A(12,4,13) 109.52 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A20 A(4,5,14) 120.0 estimate D2E/DX2 ! ! A21 A(6,5,14) 120.0 estimate D2E/DX2 ! ! A22 A(5,6,15) 120.0 estimate D2E/DX2 ! ! A23 A(5,6,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,6,16) 120.0 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(7,1,2,9) 0.0 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -125.05 estimate D2E/DX2 ! ! D6 D(1,2,3,10) -5.0864 estimate D2E/DX2 ! ! D7 D(1,2,3,11) 114.9497 estimate D2E/DX2 ! ! D8 D(9,2,3,4) 54.95 estimate D2E/DX2 ! ! D9 D(9,2,3,10) 174.9136 estimate D2E/DX2 ! ! D10 D(9,2,3,11) -65.0503 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 43.18 estimate D2E/DX2 ! ! D12 D(2,3,4,12) 163.1436 estimate D2E/DX2 ! ! D13 D(2,3,4,13) -76.8204 estimate D2E/DX2 ! ! D14 D(10,3,4,5) -76.7836 estimate D2E/DX2 ! ! D15 D(10,3,4,12) 43.18 estimate D2E/DX2 ! ! D16 D(10,3,4,13) 163.216 estimate D2E/DX2 ! ! D17 D(11,3,4,5) 163.1804 estimate D2E/DX2 ! ! D18 D(11,3,4,12) -76.856 estimate D2E/DX2 ! ! D19 D(11,3,4,13) 43.18 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 72.34 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -107.66 estimate D2E/DX2 ! ! D22 D(12,4,5,6) -47.6236 estimate D2E/DX2 ! ! D23 D(12,4,5,14) 132.3764 estimate D2E/DX2 ! ! D24 D(13,4,5,6) -167.6597 estimate D2E/DX2 ! ! D25 D(13,4,5,14) 12.3403 estimate D2E/DX2 ! ! D26 D(4,5,6,15) 180.0 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,5,6,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,5,6,16) 180.0 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 6 0 0.000000 0.000000 1.337000 3 6 0 1.296440 0.000000 2.085500 4 6 0 1.324478 -1.175292 3.053712 5 6 0 0.790269 -2.396665 2.372628 6 6 0 1.518484 -3.011731 1.435096 7 1 0 -0.952628 0.000000 -0.550000 8 1 0 0.952628 0.000000 -0.550000 9 1 0 -0.952628 0.000000 1.887000 10 1 0 2.139971 -0.093049 1.365385 11 1 0 1.396255 0.951475 2.654271 12 1 0 2.372127 -1.361468 3.380116 13 1 0 0.694807 -0.940052 3.940812 14 1 0 -0.201399 -2.788096 2.643507 15 1 0 1.125945 -3.909200 0.934633 16 1 0 2.510152 -2.620300 1.164216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337000 0.000000 3 C 2.455619 1.497000 0.000000 4 C 3.529973 2.466304 1.523001 0.000000 5 C 3.463797 2.727829 2.466304 1.497000 0.000000 6 C 3.665490 3.374306 3.089151 2.455619 1.337000 7 H 1.100000 2.113828 3.464703 4.421907 4.162144 8 H 1.100000 2.113828 2.657831 3.808717 3.783136 9 H 2.113828 1.100000 2.257811 2.815624 3.002920 10 H 2.540160 2.142181 1.113000 2.164885 2.853573 11 H 3.146425 2.142437 1.113000 2.165142 3.414174 12 H 4.348076 3.413928 2.164885 1.113000 2.142181 13 H 4.110529 2.854171 2.165142 1.113000 2.142437 14 H 3.847359 3.085612 3.213779 2.257811 1.100000 15 H 4.174103 4.087969 4.078652 3.464703 2.113828 16 H 3.810805 3.632725 3.031144 2.657831 2.113828 6 7 8 9 10 6 C 0.000000 7 H 4.372359 0.000000 8 H 3.651208 1.905256 0.000000 9 H 3.921879 2.437000 3.093375 0.000000 10 H 2.984930 3.638891 2.255469 3.137660 0.000000 11 H 4.148292 4.085329 3.371864 2.647879 1.818068 12 H 2.689829 5.324791 4.394813 3.890628 2.392054 13 H 3.353940 4.874949 4.595385 2.795690 3.072252 14 H 2.113828 4.305382 4.393603 2.984983 3.791951 15 H 1.100000 4.669737 4.185214 4.528721 3.972002 16 H 1.100000 4.668550 3.497198 4.402185 2.562128 11 12 13 14 15 11 H 0.000000 12 H 2.613213 0.000000 13 H 2.392715 1.818068 0.000000 14 H 4.066572 3.033298 2.429291 0.000000 15 H 5.162982 3.744902 4.247215 2.437000 0.000000 16 H 4.027233 2.552238 3.718628 3.093375 1.905256 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.994905 -0.913296 -0.065561 2 6 0 -1.357122 0.159794 0.413270 3 6 0 -0.528006 1.007384 -0.500605 4 6 0 0.884196 1.125426 0.057321 5 6 0 1.341778 -0.213375 0.546443 6 6 0 1.651711 -1.174897 -0.329334 7 1 0 -2.604142 -1.536108 0.605957 8 1 0 -1.910396 -1.173356 -1.131032 9 1 0 -1.441632 0.419854 1.478740 10 1 0 -0.489940 0.537416 -1.508796 11 1 0 -0.981441 2.020761 -0.579556 12 1 0 1.570296 1.481622 -0.743403 13 1 0 0.889916 1.850517 0.901702 14 1 0 1.423016 -0.406050 1.626386 15 1 0 1.987943 -2.158652 0.030074 16 1 0 1.570472 -0.982222 -1.409277 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1990083 2.7300852 2.1306626 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 223.8900125007 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) = -231.673628237 A.U. after 12 cycles Convg = 0.5638D-08 -V/T = 2.0031 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 -- -11.17249 -11.17155 -11.17101 -11.16993 -11.15960 Alpha occ. eigenvalues -- -11.15916 -1.10734 -1.03840 -0.96558 -0.85468 Alpha occ. eigenvalues -- -0.76299 -0.72347 -0.65795 -0.62030 -0.60238 Alpha occ. eigenvalues -- -0.56944 -0.55599 -0.52781 -0.49138 -0.47291 Alpha occ. eigenvalues -- -0.45940 -0.35960 -0.34054 Alpha virt. eigenvalues -- 0.16648 0.21030 0.26386 0.26612 0.30493 Alpha virt. eigenvalues -- 0.31866 0.33468 0.34123 0.36542 0.37338 Alpha virt. eigenvalues -- 0.38850 0.40245 0.47120 0.48302 0.53261 Alpha virt. eigenvalues -- 0.57583 0.59166 0.85560 0.93167 0.94246 Alpha virt. eigenvalues -- 0.94641 0.97512 1.01857 1.03599 1.05147 Alpha virt. eigenvalues -- 1.09140 1.10165 1.11257 1.11493 1.16286 Alpha virt. eigenvalues -- 1.18140 1.22601 1.27229 1.29233 1.31558 Alpha virt. eigenvalues -- 1.32981 1.36074 1.37175 1.38532 1.40443 Alpha virt. eigenvalues -- 1.43270 1.48655 1.59267 1.61058 1.70689 Alpha virt. eigenvalues -- 1.72773 1.81475 1.95189 2.20412 2.35420 Alpha virt. eigenvalues -- 2.53322 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.197642 0.536628 -0.093482 0.001531 0.000588 -0.000848 2 C 0.536628 5.334572 0.266527 -0.101548 -0.023998 -0.001151 3 C -0.093482 0.266527 5.473786 0.223583 -0.104147 -0.001280 4 C 0.001531 -0.101548 0.223583 5.511108 0.258588 -0.104979 5 C 0.000588 -0.023998 -0.104147 0.258588 5.356260 0.521282 6 C -0.000848 -0.001151 -0.001280 -0.104979 0.521282 5.225950 7 H 0.393220 -0.052949 0.002999 -0.000110 0.000042 0.000034 8 H 0.400777 -0.056361 -0.002185 0.000058 0.000102 0.000046 9 H -0.035812 0.396462 -0.034495 -0.000327 -0.000112 0.000059 10 H 0.000753 -0.051656 0.397474 -0.044165 -0.000253 0.001975 11 H 0.000670 -0.049444 0.385684 -0.046743 0.005119 -0.000004 12 H -0.000078 0.004289 -0.041823 0.395149 -0.047505 -0.001656 13 H 0.000002 0.000664 -0.044507 0.390214 -0.046144 0.003723 14 H -0.000035 0.000180 0.001610 -0.032335 0.401502 -0.037209 15 H 0.000001 0.000009 -0.000055 0.002627 -0.049698 0.394224 16 H -0.000071 0.000127 0.000152 -0.001677 -0.058388 0.401868 7 8 9 10 11 12 1 C 0.393220 0.400777 -0.035812 0.000753 0.000670 -0.000078 2 C -0.052949 -0.056361 0.396462 -0.051656 -0.049444 0.004289 3 C 0.002999 -0.002185 -0.034495 0.397474 0.385684 -0.041823 4 C -0.000110 0.000058 -0.000327 -0.044165 -0.046743 0.395149 5 C 0.000042 0.000102 -0.000112 -0.000253 0.005119 -0.047505 6 C 0.000034 0.000046 0.000059 0.001975 -0.000004 -0.001656 7 H 0.475076 -0.017797 -0.001542 0.000131 -0.000066 0.000001 8 H -0.017797 0.469924 0.001937 0.002490 0.000120 0.000000 9 H -0.001542 0.001937 0.452905 0.001833 0.000017 -0.000006 10 H 0.000131 0.002490 0.001833 0.497699 -0.018743 -0.003092 11 H -0.000066 0.000120 0.000017 -0.018743 0.512230 -0.000107 12 H 0.000001 0.000000 -0.000006 -0.003092 -0.000107 0.486177 13 H 0.000002 0.000000 0.001084 0.002843 -0.003206 -0.018065 14 H 0.000000 0.000001 0.000108 -0.000020 -0.000034 0.001586 15 H -0.000001 0.000000 0.000000 -0.000011 0.000001 0.000013 16 H 0.000000 0.000037 0.000004 0.000849 -0.000009 0.001076 13 14 15 16 1 C 0.000002 -0.000035 0.000001 -0.000071 2 C 0.000664 0.000180 0.000009 0.000127 3 C -0.044507 0.001610 -0.000055 0.000152 4 C 0.390214 -0.032335 0.002627 -0.001677 5 C -0.046144 0.401502 -0.049698 -0.058388 6 C 0.003723 -0.037209 0.394224 0.401868 7 H 0.000002 0.000000 -0.000001 0.000000 8 H 0.000000 0.000001 0.000000 0.000037 9 H 0.001084 0.000108 0.000000 0.000004 10 H 0.002843 -0.000020 -0.000011 0.000849 11 H -0.003206 -0.000034 0.000001 -0.000009 12 H -0.018065 0.001586 0.000013 0.001076 13 H 0.510201 -0.002533 -0.000055 0.000054 14 H -0.002533 0.444813 -0.001771 0.001914 15 H -0.000055 -0.001771 0.467237 -0.017806 16 H 0.000054 0.001914 -0.017806 0.475321 Mulliken atomic charges: 1 1 C -0.401487 2 C -0.202351 3 C -0.429841 4 C -0.450975 5 C -0.213239 6 C -0.402035 7 H 0.200959 8 H 0.200854 9 H 0.217885 10 H 0.211894 11 H 0.214513 12 H 0.224040 13 H 0.205723 14 H 0.222223 15 H 0.205286 16 H 0.196549 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000326 2 C 0.015535 3 C -0.003434 4 C -0.021211 5 C 0.008984 6 C -0.000199 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 653.1458 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0313 Y= 0.3523 Z= 0.1292 Tot= 0.3765 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8826 YY= -38.4959 ZZ= -36.1423 XY= 0.4124 XZ= -0.5558 YZ= 0.4431 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7090 YY= 0.6777 ZZ= 3.0313 XY= 0.4124 XZ= -0.5558 YZ= 0.4431 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3220 YYY= -0.3441 ZZZ= 0.9869 XYY= 0.6048 XXY= -4.3123 XXZ= 1.6941 XZZ= 0.3076 YZZ= -0.7356 YYZ= 0.5994 XYZ= -0.8368 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -569.1428 YYYY= -265.6333 ZZZZ= -107.2915 XXXY= 11.3282 XXXZ= -6.5475 YYYX= -6.5053 YYYZ= -1.0852 ZZZX= -0.6813 ZZZY= 2.8936 XXYY= -121.9034 XXZZ= -99.9721 YYZZ= -63.5379 XXYZ= -3.5753 YYXZ= 0.0041 ZZXY= 1.5651 N-N= 2.238900125007D+02 E-N=-9.858570705271D+02 KE= 2.309575395248D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011869638 0.002112573 0.014051722 2 6 -0.008835881 0.009891061 -0.036838548 3 6 0.008536005 0.022128597 0.002946491 4 6 0.004282177 -0.002291707 0.031616299 5 6 0.011166142 -0.033688270 -0.018658228 6 6 -0.014775275 -0.002768765 0.011829515 7 1 0.019476092 -0.000128302 0.003839969 8 1 -0.019737015 -0.000536454 0.004921580 9 1 0.017207795 0.000236017 -0.005420701 10 1 -0.015444223 0.004783883 0.013302116 11 1 0.003132820 -0.013926710 -0.010222981 12 1 -0.019683353 0.004121757 -0.000242764 13 1 0.014200539 -0.003204469 -0.012497599 14 1 0.016173107 0.008589931 -0.004311655 15 1 0.011774174 0.016064964 0.004305386 16 1 -0.015603466 -0.011384106 0.001379397 ------------------------------------------------------------------- Cartesian Forces: Max 0.036838548 RMS 0.013875107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027623709 RMS 0.011437661 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 --- 0.00462 0.00806 0.00806 0.01652 0.01652 Eigenvalues --- 0.02922 0.02922 0.02922 0.02922 0.04617 Eigenvalues --- 0.04617 0.05622 0.05622 0.08899 0.08899 Eigenvalues --- 0.12480 0.12480 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21989 0.21989 Eigenvalues --- 0.22000 0.22000 0.30079 0.32284 0.32284 Eigenvalues --- 0.32284 0.32284 0.32694 0.32694 0.33682 Eigenvalues --- 0.33682 0.33682 0.33682 0.33682 0.33682 Eigenvalues --- 0.57883 0.578831000.000001000.000001000.00000 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=-3.10401916D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.727 Iteration 1 RMS(Cart)= 0.15901472 RMS(Int)= 0.00317141 Iteration 2 RMS(Cart)= 0.00581173 RMS(Int)= 0.00029555 Iteration 3 RMS(Cart)= 0.00000968 RMS(Int)= 0.00029545 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52656 -0.02281 0.00000 -0.02719 -0.02719 2.49937 R2 2.07870 -0.01879 0.00000 -0.03713 -0.03713 2.04157 R3 2.07870 -0.01955 0.00000 -0.03864 -0.03864 2.04006 R4 2.82892 0.01298 0.00000 0.02636 0.02636 2.85528 R5 2.07870 -0.01761 0.00000 -0.03481 -0.03481 2.04389 R6 2.87805 0.02762 0.00000 0.06052 0.06052 2.93857 R7 2.10326 -0.02071 0.00000 -0.04255 -0.04255 2.06072 R8 2.10326 -0.01685 0.00000 -0.03461 -0.03461 2.06865 R9 2.82892 0.01828 0.00000 0.03713 0.03713 2.86605 R10 2.10326 -0.01929 0.00000 -0.03962 -0.03962 2.06364 R11 2.10326 -0.01867 0.00000 -0.03836 -0.03836 2.06491 R12 2.52656 -0.02329 0.00000 -0.02777 -0.02777 2.49880 R13 2.07870 -0.01870 0.00000 -0.03695 -0.03695 2.04174 R14 2.07870 -0.01927 0.00000 -0.03808 -0.03808 2.04062 R15 2.07870 -0.01846 0.00000 -0.03648 -0.03648 2.04222 A1 2.09440 0.00500 0.00000 0.01903 0.01903 2.11342 A2 2.09440 0.00333 0.00000 0.01266 0.01265 2.10704 A3 2.09440 -0.00833 0.00000 -0.03169 -0.03170 2.06270 A4 2.09440 0.02202 0.00000 0.06378 0.06377 2.15816 A5 2.09440 -0.00695 0.00000 -0.01643 -0.01644 2.07795 A6 2.09440 -0.01508 0.00000 -0.04735 -0.04737 2.04703 A7 1.91114 0.02152 0.00000 0.06963 0.06921 1.98034 A8 1.91012 -0.00472 0.00000 -0.00047 -0.00156 1.90856 A9 1.91047 -0.00736 0.00000 -0.02527 -0.02501 1.88546 A10 1.91012 -0.00382 0.00000 0.00000 -0.00097 1.90915 A11 1.91047 -0.00605 0.00000 -0.02083 -0.02052 1.88995 A12 1.91148 0.00045 0.00000 -0.02302 -0.02336 1.88812 A13 1.91114 0.02288 0.00000 0.07498 0.07455 1.98568 A14 1.91012 -0.00265 0.00000 -0.00127 -0.00134 1.90878 A15 1.91047 -0.00837 0.00000 -0.02430 -0.02519 1.88528 A16 1.91012 -0.00910 0.00000 -0.02727 -0.02775 1.88237 A17 1.91047 -0.00269 0.00000 0.00694 0.00676 1.91723 A18 1.91148 -0.00006 0.00000 -0.02905 -0.02946 1.88203 A19 2.09440 0.01719 0.00000 0.04978 0.04977 2.14416 A20 2.09440 -0.01036 0.00000 -0.03160 -0.03161 2.06279 A21 2.09440 -0.00683 0.00000 -0.01818 -0.01819 2.07620 A22 2.09440 0.00502 0.00000 0.01910 0.01910 2.11350 A23 2.09440 0.00349 0.00000 0.01328 0.01328 2.10768 A24 2.09440 -0.00851 0.00000 -0.03239 -0.03239 2.06201 D1 3.14159 0.00022 0.00000 0.00375 0.00380 -3.13780 D2 0.00000 -0.00045 0.00000 -0.00653 -0.00658 -0.00658 D3 0.00000 0.00082 0.00000 0.01096 0.01101 0.01101 D4 3.14159 0.00015 0.00000 0.00069 0.00064 -3.14096 D5 -2.18253 -0.00207 0.00000 -0.02420 -0.02447 -2.20700 D6 -0.08877 0.00351 0.00000 0.01810 0.01825 -0.07053 D7 2.00625 -0.00334 0.00000 -0.02584 -0.02562 1.98063 D8 0.95906 -0.00140 0.00000 -0.01392 -0.01426 0.94480 D9 3.05282 0.00418 0.00000 0.02838 0.02845 3.08127 D10 -1.13534 -0.00266 0.00000 -0.01556 -0.01541 -1.15075 D11 0.75363 0.00525 0.00000 0.06995 0.06989 0.82352 D12 2.84739 0.00648 0.00000 0.08163 0.08196 2.92935 D13 -1.34077 -0.00034 0.00000 0.03041 0.03085 -1.30992 D14 -1.34013 0.00022 0.00000 0.02794 0.02750 -1.31262 D15 0.75363 0.00144 0.00000 0.03962 0.03957 0.79321 D16 2.84866 -0.00538 0.00000 -0.01160 -0.01154 2.83712 D17 2.84803 0.00571 0.00000 0.06887 0.06849 2.91652 D18 -1.34139 0.00694 0.00000 0.08055 0.08055 -1.26084 D19 0.75363 0.00012 0.00000 0.02934 0.02944 0.78307 D20 1.26257 0.00322 0.00000 0.04227 0.04170 1.30427 D21 -1.87902 0.00261 0.00000 0.03306 0.03251 -1.84651 D22 -0.83119 -0.00196 0.00000 0.01467 0.01488 -0.81631 D23 2.31040 -0.00256 0.00000 0.00546 0.00569 2.31609 D24 -2.92621 0.00533 0.00000 0.06269 0.06302 -2.86320 D25 0.21538 0.00473 0.00000 0.05348 0.05383 0.26921 D26 3.14159 0.00085 0.00000 0.00930 0.00928 -3.13231 D27 0.00000 0.00058 0.00000 0.00603 0.00601 0.00601 D28 0.00000 0.00145 0.00000 0.01851 0.01853 0.01853 D29 3.14159 0.00118 0.00000 0.01524 0.01526 -3.12633 Item Value Threshold Converged? Maximum Force 0.027624 0.000450 NO RMS Force 0.011438 0.000300 NO Maximum Displacement 0.500153 0.001800 NO RMS Displacement 0.157404 0.001200 NO Predicted change in Energy=-1.576632D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079623 0.190505 -0.048917 2 6 0 -0.023768 0.107368 1.269894 3 6 0 1.267123 0.006345 2.048584 4 6 0 1.309851 -1.205565 3.022008 5 6 0 0.858655 -2.510286 2.394040 6 6 0 1.606580 -3.193801 1.544387 7 1 0 -1.026587 0.264670 -0.563622 8 1 0 0.823007 0.179278 -0.641001 9 1 0 -0.944923 0.120506 1.836565 10 1 0 2.104550 -0.058304 1.353105 11 1 0 1.381013 0.922970 2.636087 12 1 0 2.330937 -1.343634 3.383744 13 1 0 0.678928 -0.970284 3.882575 14 1 0 -0.113732 -2.896820 2.663139 15 1 0 1.253399 -4.115970 1.107416 16 1 0 2.589491 -2.841351 1.265873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322609 0.000000 3 C 2.499430 1.510947 0.000000 4 C 3.648319 2.563637 1.555026 0.000000 5 C 3.760675 2.982363 2.572862 1.516647 0.000000 6 C 4.103099 3.692031 3.257358 2.494893 1.322306 7 H 1.080353 2.095751 3.485894 4.525182 4.472391 8 H 1.079551 2.091343 2.731485 3.946193 4.055428 9 H 2.075738 1.081581 2.225114 2.871890 3.238016 10 H 2.607333 2.136377 1.090484 2.175544 2.940751 11 H 3.143121 2.122522 1.094683 2.164408 3.481191 12 H 4.466268 3.481150 2.176418 1.092031 2.123254 13 H 4.168868 2.912253 2.159467 1.092701 2.149336 14 H 4.109500 3.312759 3.273042 2.239580 1.080445 15 H 4.654007 4.415217 4.228412 3.484151 2.095099 16 H 4.247940 3.940061 3.235841 2.719795 2.092404 6 7 8 9 10 6 C 0.000000 7 H 4.830972 0.000000 8 H 4.094822 1.853181 0.000000 9 H 4.192871 2.405898 3.044234 0.000000 10 H 3.180551 3.685400 2.382279 3.092732 0.000000 11 H 4.265031 4.058082 3.406428 2.587115 1.769872 12 H 2.707590 5.425984 4.559790 3.907523 2.413881 13 H 3.357333 4.919609 4.669581 2.830702 3.043407 14 H 2.073470 4.608721 4.610553 3.237030 3.833293 15 H 1.079850 5.213512 4.657398 4.828252 4.153248 16 H 1.080697 5.105922 3.985076 4.646544 2.826327 11 12 13 14 15 11 H 0.000000 12 H 2.568821 0.000000 13 H 2.372987 1.765604 0.000000 14 H 4.101925 2.984638 2.413892 0.000000 15 H 5.267261 3.745478 4.234012 2.403258 0.000000 16 H 4.184258 2.606796 3.741426 3.043493 1.853350 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.160479 -0.946827 -0.059515 2 6 0 -1.491907 0.106387 0.379858 3 6 0 -0.598133 0.955111 -0.494097 4 6 0 0.841138 1.122883 0.070223 5 6 0 1.473188 -0.177114 0.529287 6 6 0 1.932401 -1.087854 -0.312241 7 1 0 -2.791317 -1.522854 0.601846 8 1 0 -2.084191 -1.257797 -1.090489 9 1 0 -1.587662 0.393698 1.418174 10 1 0 -0.547083 0.517492 -1.491614 11 1 0 -1.051502 1.947839 -0.579410 12 1 0 1.484092 1.554061 -0.699989 13 1 0 0.797424 1.828659 0.903269 14 1 0 1.556333 -0.357072 1.591390 15 1 0 2.369718 -2.007956 0.045869 16 1 0 1.876935 -0.931588 -1.380141 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5024680 2.3149816 1.8881352 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5073034732 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) = -231.686175021 A.U. after 12 cycles Convg = 0.5232D-08 -V/T = 2.0024 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001582311 -0.000753897 0.007652418 2 6 -0.002445147 -0.000507421 -0.008510979 3 6 0.001285995 0.003803123 -0.000622578 4 6 -0.002767290 -0.000216437 0.007950111 5 6 0.003808421 -0.006375240 -0.007256247 6 6 -0.004795499 0.002057227 0.005014140 7 1 0.006221177 0.000237879 0.000215123 8 1 -0.005363356 -0.000082021 -0.000429871 9 1 0.004463957 -0.000232227 0.000467702 10 1 -0.004065937 0.000734732 0.002918530 11 1 0.002918908 -0.004967329 -0.002318179 12 1 -0.005048409 0.004846591 -0.000148608 13 1 0.003958178 -0.002977603 -0.003551129 14 1 0.002617179 0.004360798 -0.001135860 15 1 0.004315620 0.004269271 0.000636450 16 1 -0.003521486 -0.004197444 -0.000881022 ------------------------------------------------------------------- Cartesian Forces: Max 0.008510979 RMS 0.003876641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007423309 RMS 0.002848968 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= 7.96D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00478 0.00805 0.00818 0.01662 0.01671 Eigenvalues --- 0.02921 0.02922 0.02922 0.02931 0.04131 Eigenvalues --- 0.04213 0.05531 0.05791 0.09532 0.09581 Eigenvalues --- 0.12923 0.13088 0.15400 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21349 0.22000 Eigenvalues --- 0.22021 0.25539 0.30442 0.31956 0.32284 Eigenvalues --- 0.32284 0.32299 0.32690 0.33091 0.33647 Eigenvalues --- 0.33682 0.33682 0.33682 0.33682 0.38541 Eigenvalues --- 0.57030 0.579031000.000001000.000001000.00000 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=-4.31266031D-03. Quartic linear search produced a step of 0.21745. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.864 Iteration 1 RMS(Cart)= 0.11478774 RMS(Int)= 0.00481813 Iteration 2 RMS(Cart)= 0.00700521 RMS(Int)= 0.00008523 Iteration 3 RMS(Cart)= 0.00001977 RMS(Int)= 0.00008398 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49937 -0.00742 -0.00591 -0.00695 -0.01286 2.48651 R2 2.04157 -0.00554 -0.00807 -0.00832 -0.01639 2.02518 R3 2.04006 -0.00425 -0.00840 -0.00404 -0.01245 2.02761 R4 2.85528 -0.00088 0.00573 -0.00882 -0.00309 2.85219 R5 2.04389 -0.00356 -0.00757 -0.00283 -0.01040 2.03349 R6 2.93857 -0.00102 0.01316 -0.01737 -0.00421 2.93436 R7 2.06072 -0.00503 -0.00925 -0.00617 -0.01543 2.04529 R8 2.06865 -0.00510 -0.00753 -0.00823 -0.01575 2.05290 R9 2.86605 0.00068 0.00807 -0.00640 0.00168 2.86773 R10 2.06364 -0.00538 -0.00862 -0.00797 -0.01659 2.04705 R11 2.06491 -0.00572 -0.00834 -0.00934 -0.01768 2.04722 R12 2.49880 -0.00643 -0.00604 -0.00505 -0.01109 2.48771 R13 2.04174 -0.00420 -0.00804 -0.00428 -0.01232 2.02943 R14 2.04062 -0.00531 -0.00828 -0.00742 -0.01570 2.02492 R15 2.04222 -0.00434 -0.00793 -0.00484 -0.01277 2.02945 A1 2.11342 0.00158 0.00414 0.00564 0.00978 2.12320 A2 2.10704 0.00256 0.00275 0.01326 0.01601 2.12305 A3 2.06270 -0.00414 -0.00689 -0.01887 -0.02576 2.03693 A4 2.15816 0.00424 0.01387 0.00500 0.01886 2.17702 A5 2.07795 0.00069 -0.00358 0.01168 0.00810 2.08605 A6 2.04703 -0.00493 -0.01030 -0.01671 -0.02702 2.02001 A7 1.98034 -0.00337 0.01505 -0.02962 -0.01463 1.96571 A8 1.90856 0.00136 -0.00034 0.01134 0.01076 1.91932 A9 1.88546 0.00217 -0.00544 0.02087 0.01542 1.90087 A10 1.90915 0.00124 -0.00021 0.00617 0.00579 1.91494 A11 1.88995 -0.00018 -0.00446 -0.00224 -0.00658 1.88337 A12 1.88812 -0.00117 -0.00508 -0.00576 -0.01098 1.87714 A13 1.98568 -0.00404 0.01621 -0.03344 -0.01728 1.96841 A14 1.90878 -0.00088 -0.00029 -0.01230 -0.01250 1.89628 A15 1.88528 0.00229 -0.00548 0.01843 0.01282 1.89810 A16 1.88237 0.00336 -0.00603 0.03058 0.02435 1.90672 A17 1.91723 0.00078 0.00147 0.00452 0.00597 1.92320 A18 1.88203 -0.00147 -0.00641 -0.00720 -0.01374 1.86829 A19 2.14416 0.00395 0.01082 0.00689 0.01767 2.16184 A20 2.06279 -0.00438 -0.00687 -0.01705 -0.02396 2.03883 A21 2.07620 0.00043 -0.00396 0.01029 0.00630 2.08250 A22 2.11350 0.00173 0.00415 0.00658 0.01074 2.12423 A23 2.10768 0.00266 0.00289 0.01375 0.01664 2.12431 A24 2.06201 -0.00439 -0.00704 -0.02033 -0.02737 2.03464 D1 -3.13780 0.00054 0.00083 0.01680 0.01766 -3.12014 D2 -0.00658 0.00041 -0.00143 0.01326 0.01179 0.00521 D3 0.01101 0.00039 0.00240 0.01062 0.01305 0.02407 D4 -3.14096 0.00026 0.00014 0.00708 0.00718 -3.13378 D5 -2.20700 -0.00024 -0.00532 0.01353 0.00815 -2.19885 D6 -0.07053 0.00003 0.00397 0.00937 0.01334 -0.05719 D7 1.98063 0.00060 -0.00557 0.02054 0.01511 1.99574 D8 0.94480 -0.00014 -0.00310 0.01686 0.01364 0.95844 D9 3.08127 0.00013 0.00619 0.01269 0.01883 3.10011 D10 -1.15075 0.00070 -0.00335 0.02387 0.02060 -1.13015 D11 0.82352 0.00077 0.01520 0.11755 0.13267 0.95619 D12 2.92935 0.00173 0.01782 0.12549 0.14341 3.07276 D13 -1.30992 0.00078 0.00671 0.12055 0.12733 -1.18259 D14 -1.31262 0.00043 0.00598 0.11886 0.12470 -1.18792 D15 0.79321 0.00139 0.00860 0.12680 0.13544 0.92865 D16 2.83712 0.00044 -0.00251 0.12186 0.11936 2.95648 D17 2.91652 0.00125 0.01489 0.12360 0.13838 3.05490 D18 -1.26084 0.00221 0.01752 0.13153 0.14912 -1.11172 D19 0.78307 0.00126 0.00640 0.12659 0.13304 0.91611 D20 1.30427 0.00010 0.00907 0.05741 0.06634 1.37061 D21 -1.84651 0.00042 0.00707 0.07493 0.08177 -1.76474 D22 -0.81631 0.00143 0.00323 0.07286 0.07629 -0.74002 D23 2.31609 0.00175 0.00124 0.09038 0.09172 2.40782 D24 -2.86320 0.00084 0.01370 0.06149 0.07528 -2.78792 D25 0.26921 0.00116 0.01171 0.07902 0.09071 0.35992 D26 -3.13231 0.00014 0.00202 0.00533 0.00741 -3.12490 D27 0.00601 0.00021 0.00131 0.00842 0.00980 0.01580 D28 0.01853 -0.00016 0.00403 -0.01219 -0.00823 0.01030 D29 -3.12633 -0.00009 0.00332 -0.00910 -0.00585 -3.13218 Item Value Threshold Converged? Maximum Force 0.007423 0.000450 NO RMS Force 0.002849 0.000300 NO Maximum Displacement 0.352745 0.001800 NO RMS Displacement 0.114496 0.001200 NO Predicted change in Energy=-2.301745D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.152157 0.218893 -0.020815 2 6 0 -0.025108 0.159010 1.287469 3 6 0 1.285071 -0.010350 2.017385 4 6 0 1.269379 -1.210660 3.002369 5 6 0 0.876099 -2.514730 2.333306 6 6 0 1.694081 -3.237490 1.597415 7 1 0 -1.106675 0.359687 -0.487252 8 1 0 0.694562 0.126799 -0.673377 9 1 0 -0.898518 0.248287 1.909663 10 1 0 2.091486 -0.132351 1.305888 11 1 0 1.487541 0.889788 2.590889 12 1 0 2.256310 -1.315466 3.436444 13 1 0 0.587712 -0.986334 3.813935 14 1 0 -0.135035 -2.847038 2.476475 15 1 0 1.375157 -4.146486 1.128146 16 1 0 2.714997 -2.945936 1.435936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315802 0.000000 3 C 2.504483 1.509313 0.000000 4 C 3.633734 2.548052 1.552797 0.000000 5 C 3.751252 3.009125 2.557143 1.517535 0.000000 6 C 4.239557 3.819409 3.279953 2.502460 1.316439 7 H 1.071677 2.087989 3.482899 4.504339 4.488788 8 H 1.072964 2.088990 2.758209 3.953520 4.006343 9 H 2.069942 1.076076 2.201489 2.832368 3.311043 10 H 2.630104 2.136633 1.082321 2.171786 2.865046 11 H 3.155900 2.126275 1.086347 2.151463 3.468567 12 H 4.484151 3.463674 2.158786 1.083253 2.135446 13 H 4.087209 2.840842 2.160195 1.083343 2.147423 14 H 3.954324 3.234523 3.205348 2.219612 1.073926 15 H 4.765431 4.530278 4.231605 3.484678 2.089042 16 H 4.512077 4.143779 3.316691 2.748583 2.091114 6 7 8 9 10 6 C 0.000000 7 H 5.012959 0.000000 8 H 4.180189 1.825742 0.000000 9 H 4.355423 2.408514 3.037229 0.000000 10 H 3.144011 3.699418 2.436401 3.074013 0.000000 11 H 4.250185 4.060286 3.444765 2.562980 1.749499 12 H 2.718879 5.432421 4.627074 3.837880 2.442580 13 H 3.347344 4.814865 4.624549 2.712825 3.046461 14 H 2.066607 4.473348 4.410613 3.238089 3.700972 15 H 1.071542 5.392087 4.687181 5.009431 4.081422 16 H 1.073940 5.406568 4.239465 4.846129 2.884778 11 12 13 14 15 11 H 0.000000 12 H 2.483770 0.000000 13 H 2.413580 1.742138 0.000000 14 H 4.075501 2.997630 2.402786 0.000000 15 H 5.245599 3.757572 4.221385 2.405667 0.000000 16 H 4.189672 2.621232 3.744364 3.035652 1.825165 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.176742 -0.967152 -0.057395 2 6 0 -1.539542 0.116549 0.331070 3 6 0 -0.592854 0.913726 -0.532827 4 6 0 0.797231 1.112363 0.130036 5 6 0 1.445973 -0.197283 0.538539 6 6 0 2.055605 -1.007250 -0.301291 7 1 0 -2.853907 -1.484668 0.592309 8 1 0 -2.042169 -1.377656 -1.039550 9 1 0 -1.694611 0.494708 1.326504 10 1 0 -0.473444 0.430326 -1.493808 11 1 0 -1.021332 1.895944 -0.711166 12 1 0 1.443899 1.628335 -0.569272 13 1 0 0.682791 1.757952 0.992445 14 1 0 1.388366 -0.463157 1.577437 15 1 0 2.489301 -1.932030 0.022577 16 1 0 2.143086 -0.775470 -1.346266 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7036638 2.2354983 1.8554303 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5372265647 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) = -231.688857930 A.U. after 13 cycles Convg = 0.2390D-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 0.000196549 -0.000507281 0.001894738 2 6 0.000619911 0.000966783 -0.000070683 3 6 -0.001998623 -0.000110926 0.000478626 4 6 0.000562871 -0.001194063 -0.000851547 5 6 0.001868931 0.000405416 -0.000476999 6 6 -0.000816012 0.001087687 0.002181887 7 1 -0.000912644 -0.000215484 -0.001110912 8 1 0.000414546 0.000119223 -0.001034500 9 1 -0.000358051 0.000325814 0.001021195 10 1 0.000094282 -0.001377046 -0.000875261 11 1 0.000713978 0.000803697 0.000229050 12 1 0.001159166 0.000765855 0.000480265 13 1 -0.001426892 -0.000746385 0.000229176 14 1 -0.001322901 0.001087712 -0.000927615 15 1 0.000109172 -0.001045857 -0.000837600 16 1 0.001095717 -0.000365146 -0.000329820 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181887 RMS 0.000944109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001786824 RMS 0.000738207 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 1.17D+00 RLast= 4.61D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00316 0.00711 0.00809 0.01680 0.01694 Eigenvalues --- 0.02921 0.02922 0.02925 0.02964 0.04200 Eigenvalues --- 0.04274 0.05557 0.05868 0.09395 0.09502 Eigenvalues --- 0.12833 0.13356 0.15595 0.15999 0.16000 Eigenvalues --- 0.16000 0.16011 0.16045 0.21477 0.21986 Eigenvalues --- 0.22066 0.26080 0.31645 0.32279 0.32284 Eigenvalues --- 0.32297 0.32640 0.32853 0.33601 0.33680 Eigenvalues --- 0.33682 0.33682 0.33682 0.35982 0.39777 Eigenvalues --- 0.57864 0.582951000.000001000.000001000.00000 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=-1.80563795D-03. Quartic linear search produced a step of 0.50708. Iteration 1 RMS(Cart)= 0.17457166 RMS(Int)= 0.01169485 Iteration 2 RMS(Cart)= 0.01606867 RMS(Int)= 0.00010772 Iteration 3 RMS(Cart)= 0.00012308 RMS(Int)= 0.00005103 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48651 0.00025 -0.00652 0.00413 -0.00239 2.48411 R2 2.02518 0.00127 -0.00831 0.00960 0.00129 2.02647 R3 2.02761 0.00095 -0.00631 0.00763 0.00132 2.02893 R4 2.85219 -0.00023 -0.00157 -0.00139 -0.00295 2.84923 R5 2.03349 0.00091 -0.00527 0.00695 0.00168 2.03517 R6 2.93436 -0.00035 -0.00214 -0.00306 -0.00520 2.92916 R7 2.04529 0.00080 -0.00782 0.00787 0.00005 2.04534 R8 2.05290 0.00092 -0.00799 0.00813 0.00014 2.05304 R9 2.86773 -0.00108 0.00085 -0.00622 -0.00537 2.86236 R10 2.04705 0.00117 -0.00841 0.00955 0.00114 2.04819 R11 2.04722 0.00091 -0.00897 0.00861 -0.00036 2.04687 R12 2.48771 -0.00015 -0.00562 0.00289 -0.00273 2.48498 R13 2.02943 0.00079 -0.00625 0.00689 0.00065 2.03007 R14 2.02492 0.00122 -0.00796 0.00932 0.00136 2.02628 R15 2.02945 0.00099 -0.00647 0.00779 0.00132 2.03077 A1 2.12320 0.00043 0.00496 0.00119 0.00614 2.12934 A2 2.12305 0.00038 0.00812 -0.00022 0.00789 2.13094 A3 2.03693 -0.00081 -0.01306 -0.00100 -0.01407 2.02286 A4 2.17702 0.00073 0.00956 -0.00114 0.00838 2.18540 A5 2.08605 0.00025 0.00411 0.00206 0.00613 2.09217 A6 2.02001 -0.00097 -0.01370 -0.00066 -0.01440 2.00561 A7 1.96571 -0.00095 -0.00742 -0.00652 -0.01393 1.95178 A8 1.91932 0.00091 0.00546 0.00472 0.01008 1.92940 A9 1.90087 -0.00024 0.00782 -0.00495 0.00285 1.90372 A10 1.91494 -0.00072 0.00294 -0.01125 -0.00827 1.90667 A11 1.88337 0.00092 -0.00334 0.01118 0.00790 1.89127 A12 1.87714 0.00013 -0.00557 0.00766 0.00205 1.87919 A13 1.96841 -0.00179 -0.00876 -0.01168 -0.02044 1.94797 A14 1.89628 0.00075 -0.00634 0.01139 0.00518 1.90146 A15 1.89810 0.00021 0.00650 -0.00522 0.00121 1.89931 A16 1.90672 0.00053 0.01235 0.00190 0.01423 1.92095 A17 1.92320 0.00039 0.00303 -0.00396 -0.00103 1.92217 A18 1.86829 0.00000 -0.00697 0.00885 0.00184 1.87012 A19 2.16184 0.00016 0.00896 -0.00404 0.00487 2.16670 A20 2.03883 -0.00069 -0.01215 -0.00007 -0.01227 2.02656 A21 2.08250 0.00053 0.00319 0.00407 0.00721 2.08972 A22 2.12423 0.00031 0.00544 0.00004 0.00548 2.12971 A23 2.12431 0.00049 0.00844 0.00061 0.00905 2.13336 A24 2.03464 -0.00080 -0.01388 -0.00065 -0.01453 2.02010 D1 -3.12014 -0.00045 0.00896 -0.02767 -0.01875 -3.13889 D2 0.00521 -0.00018 0.00598 -0.00771 -0.00170 0.00351 D3 0.02407 -0.00025 0.00662 -0.01741 -0.01083 0.01324 D4 -3.13378 0.00001 0.00364 0.00255 0.00623 -3.12755 D5 -2.19885 0.00083 0.00413 0.04546 0.04958 -2.14927 D6 -0.05719 -0.00009 0.00677 0.02982 0.03649 -0.02069 D7 1.99574 0.00045 0.00766 0.03890 0.04658 2.04233 D8 0.95844 0.00056 0.00692 0.02615 0.03311 0.99156 D9 3.10011 -0.00036 0.00955 0.01051 0.02002 3.12013 D10 -1.13015 0.00018 0.01045 0.01959 0.03011 -1.10004 D11 0.95619 0.00066 0.06727 0.11112 0.17841 1.13460 D12 3.07276 0.00069 0.07272 0.11386 0.18663 -3.02379 D13 -1.18259 0.00121 0.06457 0.12774 0.19232 -0.99027 D14 -1.18792 0.00066 0.06323 0.11777 0.18096 -1.00697 D15 0.92865 0.00070 0.06868 0.12051 0.18918 1.11782 D16 2.95648 0.00122 0.06053 0.13439 0.19487 -3.13184 D17 3.05490 0.00038 0.07017 0.10842 0.17859 -3.04970 D18 -1.11172 0.00042 0.07562 0.11116 0.18681 -0.92491 D19 0.91611 0.00094 0.06746 0.12504 0.19250 1.10862 D20 1.37061 0.00114 0.03364 0.11692 0.15053 1.52114 D21 -1.76474 0.00132 0.04146 0.12465 0.16597 -1.59877 D22 -0.74002 0.00099 0.03869 0.10883 0.14767 -0.59235 D23 2.40782 0.00118 0.04651 0.11656 0.16311 2.57093 D24 -2.78792 0.00045 0.03817 0.09926 0.13748 -2.65044 D25 0.35992 0.00064 0.04600 0.10699 0.15292 0.51284 D26 -3.12490 0.00019 0.00376 0.00923 0.01308 -3.11182 D27 0.01580 0.00029 0.00497 0.01268 0.01773 0.03353 D28 0.01030 0.00000 -0.00417 0.00131 -0.00295 0.00735 D29 -3.13218 0.00010 -0.00297 0.00475 0.00170 -3.13048 Item Value Threshold Converged? Maximum Force 0.001787 0.000450 NO RMS Force 0.000738 0.000300 NO Maximum Displacement 0.612360 0.001800 NO RMS Displacement 0.175338 0.001200 NO Predicted change in Energy=-1.594466D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258460 0.272737 0.029214 2 6 0 -0.030884 0.252335 1.323739 3 6 0 1.302932 -0.029793 1.967671 4 6 0 1.226349 -1.224336 2.952477 5 6 0 0.909103 -2.519778 2.234501 6 6 0 1.815306 -3.307483 1.698286 7 1 0 -1.229870 0.482271 -0.373794 8 1 0 0.513833 0.071500 -0.688991 9 1 0 -0.835258 0.446931 2.012915 10 1 0 2.052369 -0.235909 1.214451 11 1 0 1.623532 0.849101 2.520007 12 1 0 2.171979 -1.310789 3.475020 13 1 0 0.467939 -1.015357 3.697035 14 1 0 -0.131535 -2.775099 2.157452 15 1 0 1.550401 -4.204479 1.173909 16 1 0 2.867166 -3.096229 1.759983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314535 0.000000 3 C 2.507406 1.507750 0.000000 4 C 3.604352 2.532584 1.550046 0.000000 5 C 3.744948 3.065562 2.535020 1.514696 0.000000 6 C 4.461421 4.027531 3.328415 2.501872 1.314994 7 H 1.072360 2.090946 3.487084 4.473209 4.515607 8 H 1.073663 2.092964 2.773227 3.930287 3.926546 9 H 2.073188 1.076963 2.191158 2.815339 3.448660 10 H 2.646401 2.142491 1.082349 2.163338 2.750203 11 H 3.174609 2.127035 1.086422 2.154977 3.455613 12 H 4.504239 3.453110 2.160624 1.083855 2.143687 13 H 3.954713 2.736495 2.158531 1.083155 2.144041 14 H 3.719518 3.141746 3.103292 2.209249 1.074269 15 H 4.962637 4.731395 4.256677 3.485623 2.091492 16 H 4.910707 4.449931 3.448622 2.760129 2.095585 6 7 8 9 10 6 C 0.000000 7 H 5.284775 0.000000 8 H 4.337101 1.818951 0.000000 9 H 4.606528 2.419369 3.043236 0.000000 10 H 3.118471 3.716369 2.466715 3.072817 0.000000 11 H 4.241366 4.080509 3.483355 2.542545 1.750892 12 H 2.696439 5.440681 4.690326 3.777672 2.505962 13 H 3.326294 4.658014 4.518915 2.583190 3.046504 14 H 2.069892 4.268959 4.076992 3.301150 3.479393 15 H 1.072263 5.664885 4.777956 5.294423 4.000395 16 H 1.074638 5.843319 4.644369 5.130878 3.023728 11 12 13 14 15 11 H 0.000000 12 H 2.424452 0.000000 13 H 2.489377 1.743653 0.000000 14 H 4.043085 3.030902 2.413789 0.000000 15 H 5.230296 3.748988 4.208133 2.416483 0.000000 16 H 4.205935 2.571465 3.720012 3.041927 1.818123 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.213739 -0.978060 0.072913 2 6 0 1.617445 0.142806 -0.267815 3 6 0 0.585396 0.865236 0.560605 4 6 0 -0.739859 1.067237 -0.217557 5 6 0 -1.411040 -0.254486 -0.528792 6 6 0 -2.241371 -0.870068 0.284115 7 1 0 2.944060 -1.447395 -0.556620 8 1 0 1.992960 -1.484706 0.993411 9 1 0 1.856997 0.614122 -1.206071 10 1 0 0.383232 0.321443 1.474332 11 1 0 0.972312 1.842088 0.836957 12 1 0 -1.402230 1.690985 0.371462 13 1 0 -0.528334 1.603057 -1.134824 14 1 0 -1.158532 -0.702493 -1.471969 15 1 0 -2.677016 -1.819024 0.040301 16 1 0 -2.529309 -0.454066 1.232208 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1354691 2.1051631 1.7942598 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 218.9796455660 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) = -231.690585981 A.U. after 13 cycles Convg = 0.5226D-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 -0.000520646 -0.001024730 -0.001823715 2 6 0.000479455 0.000173036 0.001260704 3 6 -0.000513904 0.001016127 0.000434180 4 6 0.001958343 -0.001406994 -0.000615967 5 6 -0.000638436 0.001478000 0.001681659 6 6 0.001349095 -0.001546917 0.000357899 7 1 -0.001090722 0.000324085 0.000258951 8 1 0.001054864 0.000144442 0.000291556 9 1 -0.000583912 0.000756309 -0.000302209 10 1 -0.000157339 -0.000557924 -0.000877723 11 1 -0.000107830 0.000788507 0.000505743 12 1 0.000968044 -0.000541403 -0.000638987 13 1 -0.001190570 -0.000266092 0.000995181 14 1 -0.000465772 0.000380489 -0.001722693 15 1 -0.000902141 -0.000645475 -0.000336262 16 1 0.000361472 0.000928540 0.000531682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001958343 RMS 0.000908096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001466368 RMS 0.000638871 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= 6.83D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00245 0.00743 0.00811 0.01689 0.01712 Eigenvalues --- 0.02921 0.02924 0.02933 0.02977 0.04308 Eigenvalues --- 0.04366 0.05583 0.05867 0.09236 0.09370 Eigenvalues --- 0.12824 0.13228 0.15963 0.16000 0.16000 Eigenvalues --- 0.16002 0.16026 0.16465 0.21639 0.21983 Eigenvalues --- 0.22090 0.26067 0.31689 0.32284 0.32289 Eigenvalues --- 0.32326 0.32645 0.32868 0.33605 0.33681 Eigenvalues --- 0.33682 0.33682 0.33683 0.36184 0.39432 Eigenvalues --- 0.57882 0.584081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.21629213D-04. Quartic linear search produced a step of 0.53277. Iteration 1 RMS(Cart)= 0.14028401 RMS(Int)= 0.01162379 Iteration 2 RMS(Cart)= 0.01674883 RMS(Int)= 0.00018264 Iteration 3 RMS(Cart)= 0.00024742 RMS(Int)= 0.00005110 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48411 0.00134 -0.00128 0.00104 -0.00024 2.48387 R2 2.02647 0.00095 0.00069 0.00046 0.00115 2.02762 R3 2.02893 0.00054 0.00070 -0.00032 0.00038 2.02931 R4 2.84923 0.00079 -0.00157 0.00272 0.00115 2.85038 R5 2.03517 0.00038 0.00089 -0.00061 0.00028 2.03544 R6 2.92916 0.00134 -0.00277 0.00515 0.00238 2.93155 R7 2.04534 0.00061 0.00003 -0.00039 -0.00036 2.04498 R8 2.05304 0.00086 0.00008 0.00052 0.00060 2.05364 R9 2.86236 -0.00069 -0.00286 -0.00247 -0.00533 2.85703 R10 2.04819 0.00058 0.00061 -0.00103 -0.00043 2.04776 R11 2.04687 0.00147 -0.00019 0.00290 0.00271 2.04958 R12 2.48498 0.00109 -0.00145 0.00091 -0.00054 2.48444 R13 2.03007 0.00048 0.00035 -0.00044 -0.00010 2.02998 R14 2.02628 0.00093 0.00073 0.00053 0.00125 2.02754 R15 2.03077 0.00057 0.00070 -0.00031 0.00039 2.03116 A1 2.12934 -0.00030 0.00327 -0.00149 0.00174 2.13108 A2 2.13094 -0.00075 0.00420 -0.00417 -0.00001 2.13093 A3 2.02286 0.00105 -0.00750 0.00584 -0.00170 2.02116 A4 2.18540 -0.00045 0.00447 -0.00061 0.00383 2.18924 A5 2.09217 -0.00048 0.00326 -0.00353 -0.00029 2.09189 A6 2.00561 0.00093 -0.00767 0.00414 -0.00356 2.00205 A7 1.95178 0.00045 -0.00742 -0.00098 -0.00847 1.94332 A8 1.92940 -0.00042 0.00537 -0.00889 -0.00369 1.92571 A9 1.90372 -0.00028 0.00152 0.00451 0.00605 1.90977 A10 1.90667 -0.00042 -0.00441 -0.00451 -0.00898 1.89769 A11 1.89127 0.00031 0.00421 0.00599 0.01024 1.90151 A12 1.87919 0.00038 0.00109 0.00443 0.00555 1.88474 A13 1.94797 0.00009 -0.01089 -0.00333 -0.01427 1.93370 A14 1.90146 0.00068 0.00276 0.00724 0.01007 1.91153 A15 1.89931 -0.00037 0.00065 -0.00197 -0.00149 1.89783 A16 1.92095 -0.00059 0.00758 -0.00166 0.00599 1.92694 A17 1.92217 -0.00013 -0.00055 -0.00451 -0.00520 1.91697 A18 1.87012 0.00034 0.00098 0.00466 0.00562 1.87574 A19 2.16670 -0.00059 0.00259 -0.00110 0.00142 2.16813 A20 2.02656 0.00072 -0.00654 0.00218 -0.00443 2.02214 A21 2.08972 -0.00013 0.00384 -0.00129 0.00248 2.09220 A22 2.12971 -0.00028 0.00292 -0.00098 0.00194 2.13165 A23 2.13336 -0.00085 0.00482 -0.00519 -0.00037 2.13299 A24 2.02010 0.00113 -0.00774 0.00618 -0.00157 2.01854 D1 -3.13889 0.00005 -0.00999 0.01096 0.00094 -3.13795 D2 0.00351 0.00006 -0.00090 0.00572 0.00485 0.00835 D3 0.01324 -0.00032 -0.00577 -0.00973 -0.01553 -0.00229 D4 -3.12755 -0.00032 0.00332 -0.01497 -0.01162 -3.13917 D5 -2.14927 0.00063 0.02642 0.04574 0.07214 -2.07713 D6 -0.02069 0.00011 0.01944 0.03302 0.05243 0.03174 D7 2.04233 0.00014 0.02482 0.03592 0.06072 2.10305 D8 0.99156 0.00063 0.01764 0.05075 0.06841 1.05996 D9 3.12013 0.00010 0.01067 0.03802 0.04870 -3.11435 D10 -1.10004 0.00014 0.01604 0.04092 0.05699 -1.04304 D11 1.13460 -0.00020 0.09505 -0.01697 0.07817 1.21277 D12 -3.02379 -0.00042 0.09943 -0.01630 0.08317 -2.94062 D13 -0.99027 0.00016 0.10246 -0.00783 0.09467 -0.89560 D14 -1.00697 0.00033 0.09641 -0.00187 0.09452 -0.91245 D15 1.11782 0.00011 0.10079 -0.00120 0.09952 1.21734 D16 -3.13184 0.00068 0.10382 0.00727 0.11102 -3.02082 D17 -3.04970 -0.00006 0.09515 -0.00804 0.08714 -2.96256 D18 -0.92491 -0.00028 0.09953 -0.00737 0.09214 -0.83276 D19 1.10862 0.00029 0.10256 0.00110 0.10364 1.21226 D20 1.52114 0.00119 0.08020 0.13026 0.21043 1.73157 D21 -1.59877 0.00133 0.08842 0.14152 0.22985 -1.36892 D22 -0.59235 0.00067 0.07867 0.12444 0.20317 -0.38918 D23 2.57093 0.00081 0.08690 0.13570 0.22259 2.79351 D24 -2.65044 0.00069 0.07325 0.12248 0.19580 -2.45463 D25 0.51284 0.00083 0.08147 0.13374 0.21522 0.72806 D26 -3.11182 0.00007 0.00697 0.00507 0.01208 -3.09974 D27 0.03353 0.00006 0.00944 0.00433 0.01382 0.04735 D28 0.00735 -0.00006 -0.00157 -0.00654 -0.00815 -0.00080 D29 -3.13048 -0.00007 0.00090 -0.00727 -0.00641 -3.13690 Item Value Threshold Converged? Maximum Force 0.001466 0.000450 NO RMS Force 0.000639 0.000300 NO Maximum Displacement 0.624089 0.001800 NO RMS Displacement 0.145709 0.001200 NO Predicted change in Energy=-8.446179D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.341662 0.291787 0.074034 2 6 0 -0.041594 0.311074 1.353589 3 6 0 1.308562 -0.017669 1.940234 4 6 0 1.226090 -1.233121 2.900666 5 6 0 0.952592 -2.506391 2.132711 6 6 0 1.876141 -3.378865 1.794625 7 1 0 -1.321827 0.539211 -0.285572 8 1 0 0.380316 0.032569 -0.677454 9 1 0 -0.794857 0.574339 2.077090 10 1 0 2.015596 -0.244248 1.152941 11 1 0 1.682625 0.841828 2.490092 12 1 0 2.152241 -1.318788 3.456687 13 1 0 0.431100 -1.057605 3.617268 14 1 0 -0.065786 -2.659726 1.827198 15 1 0 1.650217 -4.253874 1.216276 16 1 0 2.905148 -3.264897 2.083490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314410 0.000000 3 C 2.510319 1.508358 0.000000 4 C 3.573938 2.526857 1.551308 0.000000 5 C 3.707160 3.087644 2.521408 1.511877 0.000000 6 C 4.620905 4.181850 3.411890 2.500022 1.314708 7 H 1.072968 2.092342 3.490455 4.448051 4.505194 8 H 1.073863 2.093015 2.777851 3.888476 3.830254 9 H 2.073030 1.077110 2.189423 2.833622 3.542254 10 H 2.647270 2.140251 1.082158 2.157715 2.684625 11 H 3.199627 2.132198 1.086739 2.163888 3.445466 12 H 4.500649 3.448533 2.168948 1.083630 2.145336 13 H 3.869435 2.687185 2.159595 1.084589 2.138889 14 H 3.443997 3.008412 2.980281 2.203741 1.074217 15 H 5.092674 4.870301 4.311181 3.484538 2.092900 16 H 5.218207 4.690801 3.621340 2.759552 2.095288 6 7 8 9 10 6 C 0.000000 7 H 5.468596 0.000000 8 H 4.470632 1.818668 0.000000 9 H 4.779314 2.420972 3.043364 0.000000 10 H 3.202659 3.717731 2.470044 3.069655 0.000000 11 H 4.281983 4.101539 3.519127 2.525874 1.754538 12 H 2.661315 5.433766 4.696488 3.764651 2.545693 13 H 3.286095 4.566699 4.431219 2.557021 3.040573 14 H 2.071063 4.034184 3.704152 3.324630 3.259034 15 H 1.072926 5.836289 4.855148 5.480058 4.026737 16 H 1.074843 6.160440 4.987070 5.331962 3.283526 11 12 13 14 15 11 H 0.000000 12 H 2.413112 0.000000 13 H 2.538639 1.748236 0.000000 14 H 3.969540 3.061533 2.453168 0.000000 15 H 5.252603 3.726419 4.179372 2.420579 0.000000 16 H 4.304077 2.497975 3.653154 3.042756 1.817962 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.231283 -0.981206 0.098593 2 6 0 1.667141 0.156360 -0.241057 3 6 0 0.597998 0.871746 0.546533 4 6 0 -0.708811 1.015760 -0.276914 5 6 0 -1.373739 -0.328551 -0.467882 6 6 0 -2.381877 -0.764181 0.254849 7 1 0 2.991462 -1.442385 -0.501992 8 1 0 1.964035 -1.504627 0.997365 9 1 0 1.961255 0.649735 -1.152235 10 1 0 0.376867 0.331192 1.457560 11 1 0 0.952845 1.861490 0.821289 12 1 0 -1.380309 1.701311 0.226439 13 1 0 -0.466642 1.446970 -1.242184 14 1 0 -0.947539 -0.958549 -1.226433 15 1 0 -2.804452 -1.740435 0.115107 16 1 0 -2.839483 -0.164270 1.020351 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5307963 2.0263311 1.7415267 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 218.5980385951 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) = -231.691657281 A.U. after 13 cycles Convg = 0.2883D-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 -0.000252837 0.000089503 -0.002736610 2 6 0.000312687 0.001028882 0.002360736 3 6 -0.000244849 -0.000040501 -0.000840489 4 6 -0.000365738 -0.001299690 -0.000108721 5 6 -0.000310700 0.001640777 0.001219855 6 6 0.001916513 -0.002569583 0.000397233 7 1 -0.000825764 -0.000085401 0.000737661 8 1 0.000997083 -0.000300606 0.000353616 9 1 -0.000742002 0.000454669 -0.000481442 10 1 0.000697074 0.000507505 -0.000629403 11 1 -0.000752787 0.000183161 0.000345427 12 1 0.000978329 -0.000742951 -0.001018127 13 1 -0.000204664 0.000012486 0.001288533 14 1 -0.000224217 0.000366059 -0.001134131 15 1 -0.001054426 -0.000262753 -0.000145957 16 1 0.000076299 0.001018445 0.000391817 ------------------------------------------------------------------- Cartesian Forces: Max 0.002736610 RMS 0.000968375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001947642 RMS 0.000730590 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= 1.27D+00 RLast= 6.13D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00147 0.00712 0.00812 0.01706 0.01730 Eigenvalues --- 0.02922 0.02925 0.02963 0.03005 0.04405 Eigenvalues --- 0.04673 0.05595 0.05961 0.09127 0.09256 Eigenvalues --- 0.12781 0.13196 0.15906 0.16000 0.16000 Eigenvalues --- 0.16003 0.16026 0.16129 0.21771 0.21983 Eigenvalues --- 0.22247 0.26309 0.31757 0.32276 0.32285 Eigenvalues --- 0.32359 0.32629 0.32795 0.33629 0.33681 Eigenvalues --- 0.33682 0.33682 0.33686 0.35541 0.39773 Eigenvalues --- 0.57888 0.581201000.000001000.000001000.00000 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=-7.25274851D-04. Quartic linear search produced a step of 0.73735. Iteration 1 RMS(Cart)= 0.11413616 RMS(Int)= 0.02180726 Iteration 2 RMS(Cart)= 0.03640915 RMS(Int)= 0.00079774 Iteration 3 RMS(Cart)= 0.00121063 RMS(Int)= 0.00002833 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00002833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48387 0.00162 -0.00017 0.00244 0.00227 2.48614 R2 2.02762 0.00049 0.00085 0.00046 0.00131 2.02892 R3 2.02931 0.00050 0.00028 0.00144 0.00172 2.03103 R4 2.85038 0.00062 0.00085 0.00081 0.00166 2.85204 R5 2.03544 0.00031 0.00021 0.00091 0.00111 2.03656 R6 2.93155 0.00195 0.00176 0.00617 0.00793 2.93948 R7 2.04498 0.00081 -0.00027 0.00256 0.00229 2.04727 R8 2.05364 0.00006 0.00044 -0.00167 -0.00123 2.05241 R9 2.85703 -0.00061 -0.00393 -0.00378 -0.00771 2.84932 R10 2.04776 0.00037 -0.00031 0.00035 0.00004 2.04780 R11 2.04958 0.00100 0.00200 0.00220 0.00420 2.05377 R12 2.48444 0.00170 -0.00040 0.00297 0.00258 2.48701 R13 2.02998 0.00048 -0.00007 0.00131 0.00124 2.03122 R14 2.02754 0.00051 0.00092 0.00074 0.00166 2.02920 R15 2.03116 0.00029 0.00029 0.00032 0.00060 2.03176 A1 2.13108 -0.00059 0.00128 -0.00373 -0.00249 2.12859 A2 2.13093 -0.00070 -0.00001 -0.00261 -0.00266 2.12827 A3 2.02116 0.00129 -0.00125 0.00645 0.00515 2.02631 A4 2.18924 -0.00128 0.00283 -0.00685 -0.00405 2.18519 A5 2.09189 -0.00028 -0.00021 -0.00113 -0.00136 2.09053 A6 2.00205 0.00156 -0.00262 0.00793 0.00528 2.00734 A7 1.94332 0.00143 -0.00624 0.00477 -0.00152 1.94180 A8 1.92571 -0.00061 -0.00272 0.00239 -0.00041 1.92530 A9 1.90977 -0.00064 0.00446 -0.00708 -0.00260 1.90717 A10 1.89769 0.00006 -0.00662 0.00831 0.00163 1.89932 A11 1.90151 -0.00048 0.00755 -0.00672 0.00085 1.90236 A12 1.88474 0.00022 0.00409 -0.00191 0.00220 1.88694 A13 1.93370 0.00186 -0.01052 0.00664 -0.00391 1.92978 A14 1.91153 -0.00010 0.00742 -0.00309 0.00434 1.91586 A15 1.89783 -0.00063 -0.00110 0.00217 0.00097 1.89880 A16 1.92694 -0.00124 0.00442 -0.00884 -0.00437 1.92257 A17 1.91697 -0.00033 -0.00384 0.00241 -0.00149 1.91547 A18 1.87574 0.00041 0.00414 0.00066 0.00479 1.88053 A19 2.16813 -0.00004 0.00105 0.00232 0.00333 2.17146 A20 2.02214 0.00014 -0.00327 -0.00382 -0.00713 2.01501 A21 2.09220 -0.00009 0.00183 0.00204 0.00383 2.09603 A22 2.13165 -0.00058 0.00143 -0.00367 -0.00225 2.12940 A23 2.13299 -0.00076 -0.00028 -0.00283 -0.00310 2.12988 A24 2.01854 0.00134 -0.00116 0.00650 0.00534 2.02387 D1 -3.13795 -0.00035 0.00069 -0.02205 -0.02135 3.12388 D2 0.00835 -0.00026 0.00357 -0.01120 -0.00764 0.00072 D3 -0.00229 0.00000 -0.01145 0.00155 -0.00989 -0.01219 D4 -3.13917 0.00009 -0.00857 0.01240 0.00382 -3.13535 D5 -2.07713 -0.00004 0.05319 0.01738 0.07057 -2.00656 D6 0.03174 0.00057 0.03866 0.03266 0.07134 0.10308 D7 2.10305 0.00007 0.04478 0.02741 0.07219 2.17524 D8 1.05996 -0.00013 0.05044 0.00700 0.05742 1.11739 D9 -3.11435 0.00048 0.03591 0.02228 0.05819 -3.05616 D10 -1.04304 -0.00002 0.04202 0.01703 0.05904 -0.98400 D11 1.21277 0.00016 0.05764 -0.02238 0.03530 1.24807 D12 -2.94062 -0.00024 0.06133 -0.03118 0.03015 -2.91048 D13 -0.89560 -0.00017 0.06981 -0.03088 0.03894 -0.85666 D14 -0.91245 -0.00002 0.06969 -0.03399 0.03570 -0.87675 D15 1.21734 -0.00043 0.07338 -0.04279 0.03054 1.24788 D16 -3.02082 -0.00036 0.08186 -0.04249 0.03934 -2.98148 D17 -2.96256 -0.00005 0.06425 -0.03262 0.03166 -2.93089 D18 -0.83276 -0.00046 0.06794 -0.04142 0.02651 -0.80626 D19 1.21226 -0.00039 0.07642 -0.04112 0.03530 1.24757 D20 1.73157 0.00085 0.15516 0.11197 0.26711 1.99868 D21 -1.36892 0.00066 0.16948 0.09658 0.26602 -1.10290 D22 -0.38918 0.00057 0.14981 0.11737 0.26718 -0.12200 D23 2.79351 0.00038 0.16413 0.10198 0.26609 3.05960 D24 -2.45463 0.00103 0.14438 0.12046 0.26488 -2.18975 D25 0.72806 0.00084 0.15870 0.10507 0.26379 0.99185 D26 -3.09974 -0.00027 0.00891 -0.01759 -0.00867 -3.10840 D27 0.04735 -0.00028 0.01019 -0.01654 -0.00634 0.04102 D28 -0.00080 -0.00007 -0.00601 -0.00174 -0.00777 -0.00857 D29 -3.13690 -0.00007 -0.00473 -0.00070 -0.00544 3.14085 Item Value Threshold Converged? Maximum Force 0.001948 0.000450 NO RMS Force 0.000731 0.000300 NO Maximum Displacement 0.619012 0.001800 NO RMS Displacement 0.144607 0.001200 NO Predicted change in Energy=-7.658432D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410330 0.306748 0.113292 2 6 0 -0.061270 0.355920 1.380798 3 6 0 1.306782 0.016489 1.920256 4 6 0 1.255377 -1.237308 2.839466 5 6 0 1.019609 -2.483096 2.023453 6 6 0 1.889234 -3.462208 1.892566 7 1 0 -1.405521 0.544834 -0.211749 8 1 0 0.282912 0.021027 -0.656721 9 1 0 -0.786534 0.641575 2.124994 10 1 0 1.995221 -0.175060 1.105976 11 1 0 1.685804 0.858628 2.491855 12 1 0 2.182609 -1.323834 3.393589 13 1 0 0.450238 -1.111482 3.558545 14 1 0 0.081802 -2.521577 1.499631 15 1 0 1.692538 -4.319562 1.276684 16 1 0 2.836430 -3.455469 2.401239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315611 0.000000 3 C 2.509550 1.509236 0.000000 4 C 3.548339 2.529752 1.555504 0.000000 5 C 3.671058 3.105047 2.518142 1.507797 0.000000 6 C 4.760131 4.317925 3.527230 2.499715 1.316071 7 H 1.073659 2.092583 3.490155 4.423383 4.477247 8 H 1.074775 2.093346 2.772930 3.840887 3.741214 9 H 2.073785 1.077699 2.194225 2.865322 3.610544 10 H 2.646551 2.141640 1.083371 2.163498 2.668448 11 H 3.218060 2.130595 1.086086 2.167729 3.439525 12 H 4.488037 3.450782 2.175833 1.083651 2.138628 13 H 3.823836 2.675349 2.165635 1.086810 2.135887 14 H 3.188032 2.883501 2.849435 2.195856 1.074873 15 H 5.213279 4.994679 4.400492 3.483344 2.093587 16 H 5.470870 4.895370 3.824351 2.758987 2.095011 6 7 8 9 10 6 C 0.000000 7 H 5.598209 0.000000 8 H 4.605655 1.822960 0.000000 9 H 4.904569 2.419271 3.044131 0.000000 10 H 3.381613 3.717485 2.465269 3.073020 0.000000 11 H 4.366939 4.118767 3.547283 2.508816 1.756391 12 H 2.629027 5.418954 4.671457 3.779945 2.566704 13 H 3.220576 4.516896 4.367956 2.580288 3.046138 14 H 2.075090 3.813637 3.339930 3.339254 3.053241 15 H 1.073804 5.956152 4.956391 5.610553 4.159045 16 H 1.075162 6.389388 5.287494 5.476125 3.625799 11 12 13 14 15 11 H 0.000000 12 H 2.413106 0.000000 13 H 2.558473 1.753115 0.000000 14 H 3.870803 3.071654 2.522547 0.000000 15 H 5.318866 3.700789 4.128193 2.424237 0.000000 16 H 4.465824 2.440513 3.539427 3.045164 1.822024 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.245998 -0.982334 0.110592 2 6 0 1.706318 0.162772 -0.247609 3 6 0 0.632499 0.895949 0.518656 4 6 0 -0.692267 0.965469 -0.293597 5 6 0 -1.346952 -0.391326 -0.356409 6 6 0 -2.504059 -0.685246 0.197446 7 1 0 2.997257 -1.467131 -0.483818 8 1 0 1.956888 -1.489593 1.012948 9 1 0 2.018334 0.638426 -1.162941 10 1 0 0.438471 0.399921 1.462054 11 1 0 0.970166 1.906043 0.731433 12 1 0 -1.364136 1.683525 0.161692 13 1 0 -0.468701 1.312236 -1.299046 14 1 0 -0.784190 -1.152644 -0.865374 15 1 0 -2.921034 -1.673833 0.154029 16 1 0 -3.092274 0.051352 0.714551 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9193460 1.9615593 1.6859716 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 218.1081510590 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) = -231.692415711 A.U. after 13 cycles Convg = 0.2529D-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 -0.000510031 -0.000556413 -0.001637533 2 6 0.000056655 0.000019091 0.001292762 3 6 -0.000448023 -0.000240405 0.000083431 4 6 -0.001242679 0.000328331 -0.000825657 5 6 0.000783836 -0.000381574 0.000013319 6 6 0.000180947 -0.001495393 0.000596144 7 1 0.000064984 0.000396516 0.000383016 8 1 0.000302991 0.000218526 0.000440628 9 1 -0.000034303 0.000151946 -0.000564281 10 1 0.000391759 0.000683717 0.000180839 11 1 -0.000087253 0.000051394 0.000349622 12 1 0.000514676 -0.000152176 -0.000458529 13 1 0.000607640 0.000340664 0.000481857 14 1 0.000051403 -0.000213608 -0.000229875 15 1 -0.000532063 0.000264925 0.000111231 16 1 -0.000100540 0.000584457 -0.000216975 ------------------------------------------------------------------- Cartesian Forces: Max 0.001637533 RMS 0.000554560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002994397 RMS 0.000571768 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= 9.90D-01 RLast= 6.79D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00194 0.00615 0.00814 0.01726 0.01728 Eigenvalues --- 0.02916 0.02923 0.02958 0.03075 0.04429 Eigenvalues --- 0.04648 0.05596 0.06002 0.09111 0.09248 Eigenvalues --- 0.12691 0.13184 0.15419 0.15986 0.16000 Eigenvalues --- 0.16002 0.16010 0.16129 0.21439 0.22051 Eigenvalues --- 0.22223 0.26296 0.31572 0.32284 0.32310 Eigenvalues --- 0.32348 0.32716 0.32782 0.33600 0.33679 Eigenvalues --- 0.33682 0.33683 0.33687 0.35057 0.39857 Eigenvalues --- 0.57833 0.579521000.000001000.000001000.00000 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=-2.59223053D-04. Quartic linear search produced a step of 0.16452. Iteration 1 RMS(Cart)= 0.03648449 RMS(Int)= 0.00046236 Iteration 2 RMS(Cart)= 0.00067402 RMS(Int)= 0.00002055 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00002055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48614 0.00082 0.00037 0.00166 0.00203 2.48818 R2 2.02892 -0.00009 0.00021 0.00024 0.00046 2.02938 R3 2.03103 -0.00018 0.00028 -0.00008 0.00020 2.03123 R4 2.85204 0.00019 0.00027 -0.00001 0.00026 2.85230 R5 2.03656 -0.00033 0.00018 -0.00059 -0.00040 2.03615 R6 2.93948 0.00026 0.00130 -0.00082 0.00048 2.93996 R7 2.04727 -0.00001 0.00038 0.00040 0.00077 2.04805 R8 2.05241 0.00019 -0.00020 0.00130 0.00110 2.05350 R9 2.84932 0.00082 -0.00127 0.00210 0.00083 2.85016 R10 2.04780 0.00022 0.00001 0.00133 0.00134 2.04914 R11 2.05377 -0.00009 0.00069 0.00009 0.00078 2.05455 R12 2.48701 0.00013 0.00042 0.00026 0.00068 2.48769 R13 2.03122 0.00007 0.00020 0.00073 0.00093 2.03215 R14 2.02920 -0.00018 0.00027 -0.00005 0.00022 2.02942 R15 2.03176 -0.00019 0.00010 -0.00008 0.00002 2.03178 A1 2.12859 -0.00023 -0.00041 -0.00140 -0.00187 2.12672 A2 2.12827 -0.00038 -0.00044 -0.00233 -0.00282 2.12545 A3 2.02631 0.00062 0.00085 0.00382 0.00461 2.03092 A4 2.18519 -0.00048 -0.00067 -0.00267 -0.00336 2.18183 A5 2.09053 -0.00021 -0.00022 -0.00116 -0.00141 2.08911 A6 2.00734 0.00069 0.00087 0.00405 0.00489 2.01223 A7 1.94180 0.00119 -0.00025 0.00433 0.00407 1.94587 A8 1.92530 -0.00049 -0.00007 -0.00023 -0.00032 1.92498 A9 1.90717 -0.00016 -0.00043 0.00006 -0.00036 1.90681 A10 1.89932 0.00017 0.00027 0.00365 0.00391 1.90323 A11 1.90236 -0.00074 0.00014 -0.00553 -0.00538 1.89697 A12 1.88694 0.00000 0.00036 -0.00254 -0.00217 1.88476 A13 1.92978 0.00299 -0.00064 0.01345 0.01280 1.94259 A14 1.91586 -0.00091 0.00071 -0.00599 -0.00527 1.91059 A15 1.89880 -0.00095 0.00016 -0.00301 -0.00288 1.89592 A16 1.92257 -0.00105 -0.00072 -0.00407 -0.00477 1.91779 A17 1.91547 -0.00055 -0.00025 0.00096 0.00070 1.91618 A18 1.88053 0.00038 0.00079 -0.00174 -0.00097 1.87956 A19 2.17146 0.00047 0.00055 0.00183 0.00232 2.17377 A20 2.01501 0.00007 -0.00117 0.00121 -0.00002 2.01499 A21 2.09603 -0.00052 0.00063 -0.00234 -0.00177 2.09426 A22 2.12940 -0.00044 -0.00037 -0.00293 -0.00331 2.12610 A23 2.12988 -0.00024 -0.00051 -0.00122 -0.00174 2.12815 A24 2.02387 0.00068 0.00088 0.00420 0.00507 2.02894 D1 3.12388 0.00043 -0.00351 0.02103 0.01750 3.14139 D2 0.00072 0.00018 -0.00126 0.00587 0.00462 0.00534 D3 -0.01219 -0.00008 -0.00163 -0.00167 -0.00330 -0.01549 D4 -3.13535 -0.00033 0.00063 -0.01683 -0.01619 3.13165 D5 -2.00656 -0.00048 0.01161 -0.01502 -0.00342 -2.00997 D6 0.10308 0.00020 0.01174 -0.00770 0.00403 0.10711 D7 2.17524 -0.00020 0.01188 -0.01091 0.00096 2.17620 D8 1.11739 -0.00025 0.00945 -0.00055 0.00891 1.12629 D9 -3.05616 0.00042 0.00957 0.00677 0.01635 -3.03981 D10 -0.98400 0.00003 0.00971 0.00356 0.01328 -0.97072 D11 1.24807 0.00001 0.00581 -0.03368 -0.02786 1.22021 D12 -2.91048 0.00005 0.00496 -0.03395 -0.02899 -2.93947 D13 -0.85666 -0.00056 0.00641 -0.04124 -0.03483 -0.89148 D14 -0.87675 -0.00026 0.00587 -0.03860 -0.03273 -0.90949 D15 1.24788 -0.00022 0.00502 -0.03888 -0.03387 1.21402 D16 -2.98148 -0.00083 0.00647 -0.04617 -0.03970 -3.02118 D17 -2.93089 0.00007 0.00521 -0.03450 -0.02929 -2.96018 D18 -0.80626 0.00011 0.00436 -0.03477 -0.03042 -0.83668 D19 1.24757 -0.00050 0.00581 -0.04207 -0.03625 1.21131 D20 1.99868 0.00030 0.04394 0.03155 0.07549 2.07416 D21 -1.10290 -0.00006 0.04377 0.01139 0.05514 -1.04776 D22 -0.12200 0.00017 0.04396 0.03290 0.07686 -0.04515 D23 3.05960 -0.00019 0.04378 0.01274 0.05651 3.11612 D24 -2.18975 0.00067 0.04358 0.03692 0.08051 -2.10924 D25 0.99185 0.00031 0.04340 0.01677 0.06017 1.05202 D26 -3.10840 -0.00035 -0.00143 -0.01676 -0.01818 -3.12658 D27 0.04102 -0.00054 -0.00104 -0.02362 -0.02466 0.01636 D28 -0.00857 0.00004 -0.00128 0.00436 0.00307 -0.00550 D29 3.14085 -0.00015 -0.00090 -0.00251 -0.00341 3.13744 Item Value Threshold Converged? Maximum Force 0.002994 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.094737 0.001800 NO RMS Displacement 0.036475 0.001200 NO Predicted change in Energy=-1.557846D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416468 0.313544 0.110299 2 6 0 -0.076553 0.348823 1.381863 3 6 0 1.297458 0.031537 1.920041 4 6 0 1.277780 -1.236573 2.821096 5 6 0 1.035824 -2.483211 2.007382 6 6 0 1.878010 -3.490966 1.917136 7 1 0 -1.411696 0.549412 -0.217041 8 1 0 0.291283 0.060348 -0.658044 9 1 0 -0.811079 0.615916 2.123556 10 1 0 1.993725 -0.124927 1.104376 11 1 0 1.654290 0.871910 2.509352 12 1 0 2.220788 -1.318731 3.350078 13 1 0 0.491435 -1.123073 3.563277 14 1 0 0.108660 -2.507100 1.463131 15 1 0 1.666505 -4.353196 1.312874 16 1 0 2.814939 -3.498090 2.444500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316686 0.000000 3 C 2.508433 1.509374 0.000000 4 C 3.552712 2.533593 1.555761 0.000000 5 C 3.678303 3.106296 2.529829 1.508237 0.000000 6 C 4.796205 4.341752 3.570024 2.501940 1.316431 7 H 1.073901 2.092686 3.489244 4.433204 4.487227 8 H 1.074882 2.092784 2.767624 3.841823 3.758793 9 H 2.073729 1.077486 2.197463 2.877779 3.609589 10 H 2.643762 2.141843 1.083779 2.166902 2.700833 11 H 3.217960 2.130884 1.086666 2.164404 3.448378 12 H 4.485043 3.454329 2.172733 1.084360 2.136115 13 H 3.848533 2.692146 2.164029 1.087222 2.137088 14 H 3.172057 2.863076 2.840191 2.196622 1.075366 15 H 5.250088 5.015176 4.441928 3.484132 2.092114 16 H 5.515346 4.928353 3.877637 2.760279 2.094350 6 7 8 9 10 6 C 0.000000 7 H 5.630410 0.000000 8 H 4.664878 1.825871 0.000000 9 H 4.913276 2.417345 3.043215 0.000000 10 H 3.464706 3.714535 2.457390 3.074818 0.000000 11 H 4.408566 4.115518 3.542432 2.508469 1.755806 12 H 2.624771 5.423028 4.657241 3.799926 2.553410 13 H 3.199888 4.550814 4.388632 2.606419 3.049485 14 H 2.074780 3.804829 3.335344 3.321944 3.058909 15 H 1.073921 5.987614 5.025447 5.611390 4.246033 16 H 1.075174 6.428880 5.353232 5.493273 3.721364 11 12 13 14 15 11 H 0.000000 12 H 2.413845 0.000000 13 H 2.538295 1.753397 0.000000 14 H 3.860215 3.071462 2.544142 0.000000 15 H 5.360357 3.696675 4.108381 2.420233 0.000000 16 H 4.521969 2.433658 3.505858 3.044518 1.825016 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.255036 -0.982354 0.120155 2 6 0 1.707246 0.150407 -0.267710 3 6 0 0.651742 0.909177 0.499358 4 6 0 -0.694257 0.957713 -0.279308 5 6 0 -1.349332 -0.400023 -0.326314 6 6 0 -2.531009 -0.676844 0.183590 7 1 0 3.003668 -1.480185 -0.467193 8 1 0 1.986865 -1.451963 1.049092 9 1 0 2.007802 0.596568 -1.201295 10 1 0 0.484858 0.447814 1.465729 11 1 0 0.993419 1.926875 0.667856 12 1 0 -1.359502 1.671966 0.193058 13 1 0 -0.498338 1.307063 -1.290061 14 1 0 -0.774096 -1.174449 -0.801477 15 1 0 -2.950543 -1.664326 0.136939 16 1 0 -3.130693 0.072178 0.668714 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9799980 1.9421675 1.6684401 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7914638202 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) = -231.692601176 A.U. after 11 cycles Convg = 0.3436D-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 0.000138170 0.000991931 -0.000184168 2 6 0.000114450 0.000516699 -0.000335461 3 6 -0.000340057 -0.000834846 0.000366220 4 6 0.000069663 0.000727484 -0.000681400 5 6 -0.000291487 -0.000386755 0.000319637 6 6 0.000039150 -0.000136852 0.000029795 7 1 0.000215686 -0.000389482 0.000148391 8 1 -0.000283921 -0.000317616 0.000272631 9 1 0.000047641 -0.000384429 -0.000164036 10 1 0.000059072 0.000262911 0.000281964 11 1 -0.000242943 -0.000127964 -0.000017700 12 1 -0.000025353 -0.000060988 -0.000172770 13 1 0.000439375 -0.000044694 0.000115034 14 1 0.000286875 -0.000087024 -0.000041754 15 1 0.000001596 0.000278055 0.000198577 16 1 -0.000227917 -0.000006429 -0.000134958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000991931 RMS 0.000327058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001048545 RMS 0.000259239 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= 1.19D+00 RLast= 2.00D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00205 0.00414 0.00810 0.01713 0.01813 Eigenvalues --- 0.02896 0.02924 0.02947 0.03636 0.04413 Eigenvalues --- 0.04566 0.05589 0.05865 0.09197 0.09331 Eigenvalues --- 0.12678 0.13113 0.15470 0.16000 0.16000 Eigenvalues --- 0.16004 0.16016 0.16132 0.20974 0.22053 Eigenvalues --- 0.22503 0.24840 0.31631 0.32286 0.32298 Eigenvalues --- 0.32349 0.32713 0.32782 0.33621 0.33681 Eigenvalues --- 0.33682 0.33684 0.33692 0.35477 0.38966 Eigenvalues --- 0.57911 0.582151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.76548474D-05. Quartic linear search produced a step of 0.35647. Iteration 1 RMS(Cart)= 0.02794397 RMS(Int)= 0.00032179 Iteration 2 RMS(Cart)= 0.00056603 RMS(Int)= 0.00001863 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00001863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48818 -0.00025 0.00072 -0.00070 0.00002 2.48820 R2 2.02938 -0.00033 0.00016 -0.00112 -0.00095 2.02843 R3 2.03123 -0.00031 0.00007 -0.00108 -0.00101 2.03023 R4 2.85230 -0.00003 0.00009 -0.00030 -0.00021 2.85210 R5 2.03615 -0.00024 -0.00014 -0.00079 -0.00093 2.03522 R6 2.93996 -0.00045 0.00017 -0.00262 -0.00245 2.93751 R7 2.04805 -0.00021 0.00028 -0.00082 -0.00054 2.04751 R8 2.05350 -0.00019 0.00039 -0.00054 -0.00015 2.05335 R9 2.85016 0.00011 0.00030 0.00020 0.00049 2.85065 R10 2.04914 -0.00010 0.00048 -0.00027 0.00021 2.04936 R11 2.05455 -0.00024 0.00028 -0.00087 -0.00059 2.05396 R12 2.48769 -0.00023 0.00024 -0.00064 -0.00040 2.48730 R13 2.03215 -0.00022 0.00033 -0.00079 -0.00046 2.03169 R14 2.02942 -0.00034 0.00008 -0.00113 -0.00105 2.02836 R15 2.03178 -0.00026 0.00001 -0.00086 -0.00085 2.03093 A1 2.12672 0.00000 -0.00067 0.00027 -0.00047 2.12625 A2 2.12545 -0.00002 -0.00101 0.00016 -0.00092 2.12453 A3 2.03092 0.00003 0.00164 -0.00009 0.00148 2.03240 A4 2.18183 0.00008 -0.00120 0.00068 -0.00053 2.18129 A5 2.08911 -0.00008 -0.00050 -0.00035 -0.00087 2.08825 A6 2.01223 0.00000 0.00174 -0.00038 0.00135 2.01358 A7 1.94587 0.00087 0.00145 0.00464 0.00608 1.95195 A8 1.92498 -0.00028 -0.00011 -0.00024 -0.00038 1.92460 A9 1.90681 -0.00024 -0.00013 -0.00177 -0.00189 1.90492 A10 1.90323 -0.00005 0.00139 0.00103 0.00241 1.90563 A11 1.89697 -0.00039 -0.00192 -0.00302 -0.00493 1.89204 A12 1.88476 0.00007 -0.00077 -0.00084 -0.00161 1.88316 A13 1.94259 0.00105 0.00456 0.00532 0.00988 1.95246 A14 1.91059 -0.00030 -0.00188 -0.00098 -0.00286 1.90774 A15 1.89592 -0.00020 -0.00103 -0.00029 -0.00134 1.89458 A16 1.91779 -0.00030 -0.00170 -0.00030 -0.00200 1.91580 A17 1.91618 -0.00034 0.00025 -0.00217 -0.00194 1.91424 A18 1.87956 0.00006 -0.00035 -0.00181 -0.00217 1.87738 A19 2.17377 -0.00002 0.00083 -0.00053 0.00027 2.17404 A20 2.01499 0.00017 -0.00001 0.00154 0.00151 2.01650 A21 2.09426 -0.00015 -0.00063 -0.00105 -0.00171 2.09255 A22 2.12610 -0.00008 -0.00118 -0.00046 -0.00165 2.12445 A23 2.12815 0.00005 -0.00062 0.00064 0.00002 2.12816 A24 2.02894 0.00003 0.00181 -0.00018 0.00163 2.03057 D1 3.14139 -0.00035 0.00624 -0.01858 -0.01235 3.12904 D2 0.00534 -0.00022 0.00165 -0.00687 -0.00522 0.00012 D3 -0.01549 0.00028 -0.00118 0.00951 0.00833 -0.00716 D4 3.13165 0.00041 -0.00577 0.02122 0.01546 -3.13608 D5 -2.00997 -0.00016 -0.00122 -0.00736 -0.00858 -2.01855 D6 0.10711 0.00017 0.00144 -0.00311 -0.00167 0.10544 D7 2.17620 -0.00006 0.00034 -0.00536 -0.00502 2.17118 D8 1.12629 -0.00028 0.00318 -0.01862 -0.01544 1.11085 D9 -3.03981 0.00004 0.00583 -0.01436 -0.00853 -3.04834 D10 -0.97072 -0.00019 0.00473 -0.01662 -0.01188 -0.98260 D11 1.22021 -0.00007 -0.00993 -0.02804 -0.03795 1.18226 D12 -2.93947 0.00004 -0.01033 -0.02559 -0.03592 -2.97539 D13 -0.89148 -0.00018 -0.01241 -0.02848 -0.04088 -0.93237 D14 -0.90949 -0.00025 -0.01167 -0.03146 -0.04313 -0.95262 D15 1.21402 -0.00014 -0.01207 -0.02901 -0.04110 1.17292 D16 -3.02118 -0.00036 -0.01415 -0.03190 -0.04606 -3.06724 D17 -2.96018 -0.00009 -0.01044 -0.02933 -0.03976 -2.99995 D18 -0.83668 0.00002 -0.01084 -0.02688 -0.03773 -0.87441 D19 1.21131 -0.00019 -0.01292 -0.02977 -0.04269 1.16862 D20 2.07416 0.00004 0.02691 0.00773 0.03464 2.10881 D21 -1.04776 0.00004 0.01966 0.01045 0.03010 -1.01766 D22 -0.04515 -0.00007 0.02740 0.00565 0.03305 -0.01209 D23 3.11612 -0.00007 0.02015 0.00837 0.02851 -3.13855 D24 -2.10924 0.00024 0.02870 0.00936 0.03807 -2.07117 D25 1.05202 0.00024 0.02145 0.01208 0.03353 1.08555 D26 -3.12658 -0.00003 -0.00648 0.00044 -0.00604 -3.13262 D27 0.01636 -0.00001 -0.00879 0.00210 -0.00668 0.00968 D28 -0.00550 -0.00002 0.00110 -0.00237 -0.00128 -0.00678 D29 3.13744 0.00000 -0.00121 -0.00070 -0.00192 3.13552 Item Value Threshold Converged? Maximum Force 0.001049 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.083344 0.001800 NO RMS Displacement 0.027935 0.001200 NO Predicted change in Energy=-5.718245D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409412 0.320530 0.102645 2 6 0 -0.083465 0.340248 1.378209 3 6 0 1.291594 0.042615 1.924563 4 6 0 1.297073 -1.232635 2.813422 5 6 0 1.036370 -2.480634 2.007133 6 6 0 1.862198 -3.502189 1.924260 7 1 0 -1.408359 0.530019 -0.229618 8 1 0 0.310105 0.088898 -0.660814 9 1 0 -0.833010 0.571812 2.116095 10 1 0 1.998181 -0.085817 1.113269 11 1 0 1.624865 0.882696 2.527777 12 1 0 2.254040 -1.314558 3.316992 13 1 0 0.532221 -1.124478 3.578064 14 1 0 0.108221 -2.496551 1.464757 15 1 0 1.633678 -4.365821 1.329257 16 1 0 2.800602 -3.518511 2.447864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316698 0.000000 3 C 2.507996 1.509264 0.000000 4 C 3.559877 2.537654 1.554465 0.000000 5 C 3.682917 3.099508 2.537467 1.508499 0.000000 6 C 4.805380 4.341441 3.590435 2.502170 1.316220 7 H 1.073397 2.092000 3.488239 4.436937 4.477029 8 H 1.074350 2.091815 2.765798 3.845890 3.774639 9 H 2.072814 1.076994 2.197880 2.877420 3.581045 10 H 2.642533 2.141256 1.083494 2.167317 2.731157 11 H 3.214900 2.129354 1.086588 2.159552 3.453894 12 H 4.483249 3.458496 2.169581 1.084472 2.134990 13 H 3.879852 2.713642 2.161670 1.086909 2.135684 14 H 3.171630 2.844585 2.838865 2.197669 1.075122 15 H 5.257440 5.009797 4.461582 3.483232 2.090508 16 H 5.526525 4.934778 3.902892 2.760337 2.093788 6 7 8 9 10 6 C 0.000000 7 H 5.620893 0.000000 8 H 4.689084 1.825825 0.000000 9 H 4.888603 2.415604 3.041569 0.000000 10 H 3.513943 3.713101 2.455096 3.074700 0.000000 11 H 4.432582 4.114372 3.539184 2.511430 1.754485 12 H 2.622780 5.421631 4.644515 3.811879 2.536073 13 H 3.187070 4.582756 4.414714 2.622710 3.050093 14 H 2.073376 3.785637 3.353112 3.274906 3.083363 15 H 1.073364 5.971041 5.055368 5.575292 4.300923 16 H 1.074723 6.424552 5.373998 5.481236 3.769404 11 12 13 14 15 11 H 0.000000 12 H 2.417984 0.000000 13 H 2.515098 1.751841 0.000000 14 H 3.853509 3.071225 2.555078 0.000000 15 H 5.383629 3.694069 4.095930 2.416516 0.000000 16 H 4.556245 2.431362 3.486301 3.042995 1.825083 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.260020 -0.980386 0.131761 2 6 0 1.702551 0.138523 -0.281717 3 6 0 0.663111 0.921361 0.482877 4 6 0 -0.698857 0.958682 -0.265463 5 6 0 -1.349373 -0.401390 -0.316486 6 6 0 -2.535765 -0.680792 0.180347 7 1 0 2.987769 -1.502502 -0.459810 8 1 0 2.006569 -1.421879 1.077845 9 1 0 1.977838 0.548999 -1.238609 10 1 0 0.517279 0.490848 1.466417 11 1 0 1.010869 1.942469 0.613550 12 1 0 -1.359718 1.663061 0.227682 13 1 0 -0.528401 1.320997 -1.275931 14 1 0 -0.769510 -1.175154 -0.786523 15 1 0 -2.952180 -1.668575 0.125637 16 1 0 -3.140636 0.065759 0.661826 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9701414 1.9389865 1.6630637 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7094637213 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) = -231.692651278 A.U. after 11 cycles Convg = 0.1971D-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 -0.000027958 -0.000526152 0.000450867 2 6 -0.000032079 -0.000347467 -0.000321740 3 6 0.000030291 -0.000267658 0.000167711 4 6 -0.000036902 0.000318177 -0.000214464 5 6 -0.000192383 0.000270391 -0.000074307 6 6 0.000018759 0.000165386 -0.000014824 7 1 0.000076303 0.000309033 -0.000119918 8 1 0.000020023 0.000247829 -0.000174362 9 1 -0.000025076 0.000097991 0.000175195 10 1 0.000076884 -0.000050809 -0.000033054 11 1 0.000003063 0.000042963 -0.000058887 12 1 -0.000074236 0.000008766 -0.000055147 13 1 -0.000036915 -0.000030924 0.000220031 14 1 0.000040208 0.000027400 0.000038290 15 1 0.000110748 -0.000130321 0.000004997 16 1 0.000049269 -0.000134605 0.000009612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526152 RMS 0.000175350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000454985 RMS 0.000124038 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 6 7 8 Trust test= 8.76D-01 RLast= 1.51D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00208 0.00357 0.00814 0.01742 0.01812 Eigenvalues --- 0.02922 0.02943 0.02958 0.03953 0.04416 Eigenvalues --- 0.04524 0.05579 0.05813 0.09262 0.09404 Eigenvalues --- 0.12763 0.13196 0.15717 0.16000 0.16002 Eigenvalues --- 0.16010 0.16027 0.16133 0.21093 0.22057 Eigenvalues --- 0.22638 0.24642 0.31690 0.32289 0.32348 Eigenvalues --- 0.32367 0.32728 0.32783 0.33623 0.33682 Eigenvalues --- 0.33682 0.33685 0.33728 0.35616 0.39749 Eigenvalues --- 0.58033 0.582191000.000001000.000001000.00000 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=-1.33873613D-05. Quartic linear search produced a step of -0.10745. Iteration 1 RMS(Cart)= 0.00711690 RMS(Int)= 0.00003001 Iteration 2 RMS(Cart)= 0.00004023 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48820 -0.00017 0.00000 -0.00026 -0.00026 2.48794 R2 2.02843 0.00003 0.00010 -0.00006 0.00004 2.02847 R3 2.03023 0.00008 0.00011 0.00007 0.00018 2.03041 R4 2.85210 -0.00006 0.00002 -0.00017 -0.00014 2.85195 R5 2.03522 0.00016 0.00010 0.00031 0.00041 2.03563 R6 2.93751 -0.00045 0.00026 -0.00180 -0.00154 2.93597 R7 2.04751 0.00008 0.00006 0.00018 0.00024 2.04775 R8 2.05335 0.00000 0.00002 0.00000 0.00001 2.05337 R9 2.85065 -0.00015 -0.00005 -0.00029 -0.00034 2.85031 R10 2.04936 -0.00009 -0.00002 -0.00017 -0.00019 2.04917 R11 2.05396 0.00018 0.00006 0.00043 0.00049 2.05445 R12 2.48730 0.00019 0.00004 0.00027 0.00031 2.48761 R13 2.03169 -0.00005 0.00005 -0.00022 -0.00017 2.03152 R14 2.02836 0.00008 0.00011 0.00006 0.00018 2.02854 R15 2.03093 0.00005 0.00009 0.00002 0.00011 2.03104 A1 2.12625 0.00003 0.00005 0.00010 0.00013 2.12639 A2 2.12453 0.00012 0.00010 0.00052 0.00061 2.12513 A3 2.03240 -0.00015 -0.00016 -0.00057 -0.00075 2.03165 A4 2.18129 0.00010 0.00006 0.00033 0.00038 2.18168 A5 2.08825 0.00005 0.00009 0.00020 0.00029 2.08854 A6 2.01358 -0.00015 -0.00014 -0.00047 -0.00062 2.01296 A7 1.95195 -0.00007 -0.00065 0.00123 0.00057 1.95252 A8 1.92460 0.00005 0.00004 0.00052 0.00056 1.92516 A9 1.90492 -0.00001 0.00020 -0.00110 -0.00090 1.90401 A10 1.90563 0.00002 -0.00026 0.00072 0.00046 1.90609 A11 1.89204 0.00003 0.00053 -0.00099 -0.00046 1.89158 A12 1.88316 -0.00002 0.00017 -0.00046 -0.00029 1.88287 A13 1.95246 -0.00029 -0.00106 0.00084 -0.00022 1.95225 A14 1.90774 0.00004 0.00031 -0.00078 -0.00047 1.90727 A15 1.89458 0.00017 0.00014 0.00116 0.00130 1.89588 A16 1.91580 0.00007 0.00021 -0.00094 -0.00072 1.91507 A17 1.91424 0.00009 0.00021 0.00050 0.00070 1.91494 A18 1.87738 -0.00008 0.00023 -0.00083 -0.00060 1.87679 A19 2.17404 -0.00012 -0.00003 -0.00064 -0.00066 2.17338 A20 2.01650 0.00003 -0.00016 0.00058 0.00041 2.01691 A21 2.09255 0.00009 0.00018 0.00006 0.00024 2.09279 A22 2.12445 0.00012 0.00018 0.00038 0.00056 2.12501 A23 2.12816 0.00007 0.00000 0.00037 0.00037 2.12853 A24 2.03057 -0.00019 -0.00018 -0.00075 -0.00093 2.02964 D1 3.12904 0.00036 0.00133 0.00906 0.01038 3.13943 D2 0.00012 0.00020 0.00056 0.00286 0.00342 0.00354 D3 -0.00716 -0.00015 -0.00089 -0.00066 -0.00156 -0.00872 D4 -3.13608 -0.00030 -0.00166 -0.00686 -0.00852 3.13858 D5 -2.01855 -0.00015 0.00092 -0.01398 -0.01306 -2.03161 D6 0.10544 -0.00013 0.00018 -0.01187 -0.01169 0.09375 D7 2.17118 -0.00013 0.00054 -0.01279 -0.01226 2.15893 D8 1.11085 0.00001 0.00166 -0.00802 -0.00636 1.10449 D9 -3.04834 0.00002 0.00092 -0.00591 -0.00499 -3.05333 D10 -0.98260 0.00002 0.00128 -0.00683 -0.00555 -0.98815 D11 1.18226 0.00006 0.00408 -0.00656 -0.00248 1.17977 D12 -2.97539 -0.00001 0.00386 -0.00772 -0.00386 -2.97926 D13 -0.93237 0.00002 0.00439 -0.00849 -0.00410 -0.93647 D14 -0.95262 0.00003 0.00463 -0.00853 -0.00389 -0.95651 D15 1.17292 -0.00005 0.00442 -0.00969 -0.00527 1.16764 D16 -3.06724 -0.00002 0.00495 -0.01046 -0.00551 -3.07275 D17 -2.99995 0.00002 0.00427 -0.00782 -0.00355 -3.00349 D18 -0.87441 -0.00005 0.00405 -0.00898 -0.00493 -0.87934 D19 1.16862 -0.00002 0.00459 -0.00975 -0.00517 1.16345 D20 2.10881 -0.00006 -0.00372 0.00152 -0.00220 2.10661 D21 -1.01766 -0.00005 -0.00323 0.00153 -0.00171 -1.01936 D22 -0.01209 0.00003 -0.00355 0.00259 -0.00096 -0.01305 D23 -3.13855 0.00004 -0.00306 0.00260 -0.00047 -3.13902 D24 -2.07117 0.00002 -0.00409 0.00387 -0.00022 -2.07140 D25 1.08555 0.00003 -0.00360 0.00387 0.00027 1.08582 D26 -3.13262 0.00000 0.00065 -0.00067 -0.00002 -3.13265 D27 0.00968 0.00004 0.00072 0.00088 0.00160 0.01127 D28 -0.00678 -0.00001 0.00014 -0.00067 -0.00053 -0.00732 D29 3.13552 0.00003 0.00021 0.00088 0.00108 3.13660 Item Value Threshold Converged? Maximum Force 0.000455 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.033145 0.001800 NO RMS Displacement 0.007111 0.001200 NO Predicted change in Energy=-7.447202D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409446 0.324953 0.100061 2 6 0 -0.085774 0.334167 1.376181 3 6 0 1.289842 0.039416 1.922485 4 6 0 1.298152 -1.233041 2.813895 5 6 0 1.035439 -2.482688 2.011155 6 6 0 1.862938 -3.502981 1.926777 7 1 0 -1.406884 0.540978 -0.232621 8 1 0 0.312620 0.106438 -0.664992 9 1 0 -0.836365 0.560472 2.114949 10 1 0 1.996980 -0.088763 1.111459 11 1 0 1.621240 0.881380 2.524117 12 1 0 2.257143 -1.313870 3.313562 13 1 0 0.536744 -1.123763 3.582176 14 1 0 0.105186 -2.501046 1.472648 15 1 0 1.633948 -4.368612 1.334699 16 1 0 2.803139 -3.517416 2.447325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316560 0.000000 3 C 2.508054 1.509187 0.000000 4 C 3.564846 2.537403 1.553650 0.000000 5 C 3.690910 3.097576 2.536452 1.508320 0.000000 6 C 4.811829 4.338702 3.588458 2.501718 1.316387 7 H 1.073418 2.091971 3.488319 4.443604 4.487986 8 H 1.074446 2.092120 2.766676 3.855922 3.793126 9 H 2.073041 1.077208 2.197566 2.874261 3.574247 10 H 2.642910 2.141684 1.083622 2.167030 2.732195 11 H 3.210816 2.128637 1.086595 2.158502 3.453005 12 H 4.485869 3.458140 2.168444 1.084372 2.134235 13 H 3.888338 2.716524 2.162109 1.087170 2.136230 14 H 3.183569 2.843273 2.838963 2.197715 1.075034 15 H 5.265865 5.007523 4.460337 3.483186 2.091056 16 H 5.531198 4.932328 3.900843 2.760024 2.094200 6 7 8 9 10 6 C 0.000000 7 H 5.631015 0.000000 8 H 4.706236 1.825503 0.000000 9 H 4.881936 2.415979 3.042102 0.000000 10 H 3.512776 3.713410 2.455800 3.075116 0.000000 11 H 4.431462 4.109137 3.533191 2.512015 1.754411 12 H 2.621217 5.425953 4.650521 3.810462 2.533343 13 H 3.187446 4.593661 4.427422 2.621990 3.050894 14 H 2.073596 3.801079 3.378092 3.266797 3.086819 15 H 1.073457 5.983913 5.076489 5.568402 4.301015 16 H 1.074782 6.432493 5.387163 5.475914 3.766974 11 12 13 14 15 11 H 0.000000 12 H 2.417999 0.000000 13 H 2.513208 1.751589 0.000000 14 H 3.852896 3.070712 2.556024 0.000000 15 H 5.383056 3.692658 4.096834 2.417425 0.000000 16 H 4.555457 2.429834 3.486259 3.043346 1.824686 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.266946 -0.975771 0.132379 2 6 0 1.699334 0.136546 -0.284633 3 6 0 0.661333 0.918950 0.482208 4 6 0 -0.701085 0.958709 -0.263488 5 6 0 -1.351004 -0.401297 -0.318441 6 6 0 -2.535704 -0.682817 0.181663 7 1 0 3.000017 -1.492816 -0.457111 8 1 0 2.025306 -1.411631 1.084256 9 1 0 1.968957 0.545471 -1.244040 10 1 0 0.516893 0.488336 1.466050 11 1 0 1.010382 1.939643 0.612742 12 1 0 -1.361419 1.660055 0.234445 13 1 0 -0.533874 1.326391 -1.272838 14 1 0 -0.772604 -1.172922 -0.793568 15 1 0 -2.952921 -1.670224 0.124503 16 1 0 -3.139657 0.061779 0.667434 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9844111 1.9353573 1.6618463 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6909980398 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) = -231.692658444 A.U. after 9 cycles Convg = 0.7286D-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 0.000096259 0.000290456 0.000132967 2 6 0.000014363 0.000046603 -0.000151069 3 6 -0.000027814 -0.000174858 0.000146884 4 6 0.000047797 0.000092894 0.000038760 5 6 0.000040356 -0.000027991 -0.000068940 6 6 -0.000138853 0.000093532 0.000042578 7 1 -0.000024287 -0.000075835 -0.000044614 8 1 -0.000055051 -0.000113663 -0.000035201 9 1 -0.000009792 -0.000135927 0.000050159 10 1 -0.000036533 -0.000083683 0.000000196 11 1 0.000014821 0.000108116 -0.000065978 12 1 -0.000003014 0.000006994 0.000028815 13 1 0.000000162 0.000004048 -0.000009457 14 1 -0.000000668 0.000019163 -0.000025324 15 1 0.000056047 -0.000027276 -0.000013395 16 1 0.000026207 -0.000022573 -0.000026380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290456 RMS 0.000081397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000218494 RMS 0.000052841 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 Trust test= 9.62D-01 RLast= 3.08D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00208 0.00346 0.00691 0.01737 0.01833 Eigenvalues --- 0.02918 0.02931 0.02978 0.04259 0.04514 Eigenvalues --- 0.05368 0.05588 0.05937 0.09305 0.09400 Eigenvalues --- 0.12820 0.13287 0.15414 0.15978 0.16001 Eigenvalues --- 0.16005 0.16010 0.16141 0.21261 0.22120 Eigenvalues --- 0.22461 0.24732 0.31359 0.32287 0.32330 Eigenvalues --- 0.32424 0.32747 0.32784 0.33617 0.33682 Eigenvalues --- 0.33682 0.33685 0.33737 0.35414 0.39303 Eigenvalues --- 0.58081 0.582201000.000001000.000001000.00000 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=-2.63933659D-06. Quartic linear search produced a step of -0.03460. Iteration 1 RMS(Cart)= 0.00237191 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00000448 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48794 -0.00006 0.00001 -0.00011 -0.00010 2.48783 R2 2.02847 0.00002 0.00000 0.00007 0.00007 2.02854 R3 2.03041 0.00001 -0.00001 0.00006 0.00006 2.03047 R4 2.85195 0.00000 0.00001 -0.00001 0.00000 2.85195 R5 2.03563 0.00001 -0.00001 0.00010 0.00009 2.03572 R6 2.93597 -0.00013 0.00005 -0.00065 -0.00060 2.93537 R7 2.04775 -0.00001 -0.00001 0.00000 -0.00001 2.04774 R8 2.05337 0.00005 0.00000 0.00017 0.00017 2.05354 R9 2.85031 0.00002 0.00001 0.00007 0.00008 2.85039 R10 2.04917 0.00001 0.00001 -0.00001 0.00000 2.04917 R11 2.05445 -0.00001 -0.00002 0.00007 0.00006 2.05451 R12 2.48761 -0.00007 -0.00001 -0.00005 -0.00006 2.48755 R13 2.03152 0.00001 0.00001 0.00001 0.00002 2.03154 R14 2.02854 0.00002 -0.00001 0.00008 0.00008 2.02862 R15 2.03104 0.00001 0.00000 0.00005 0.00004 2.03109 A1 2.12639 0.00003 0.00000 0.00018 0.00017 2.12656 A2 2.12513 0.00004 -0.00002 0.00031 0.00028 2.12542 A3 2.03165 -0.00006 0.00003 -0.00048 -0.00045 2.03120 A4 2.18168 0.00007 -0.00001 0.00036 0.00035 2.18202 A5 2.08854 0.00001 -0.00001 0.00015 0.00014 2.08867 A6 2.01296 -0.00008 0.00002 -0.00051 -0.00048 2.01248 A7 1.95252 -0.00001 -0.00002 0.00001 -0.00001 1.95251 A8 1.92516 0.00001 -0.00002 -0.00010 -0.00012 1.92504 A9 1.90401 -0.00005 0.00003 -0.00033 -0.00030 1.90372 A10 1.90609 -0.00004 -0.00002 -0.00031 -0.00033 1.90577 A11 1.89158 0.00009 0.00002 0.00077 0.00078 1.89236 A12 1.88287 0.00000 0.00001 -0.00003 -0.00002 1.88285 A13 1.95225 -0.00022 0.00001 -0.00089 -0.00088 1.95136 A14 1.90727 0.00007 0.00002 0.00020 0.00022 1.90749 A15 1.89588 0.00005 -0.00005 0.00024 0.00019 1.89608 A16 1.91507 0.00007 0.00003 0.00014 0.00017 1.91524 A17 1.91494 0.00007 -0.00002 0.00043 0.00040 1.91534 A18 1.87679 -0.00003 0.00002 -0.00009 -0.00007 1.87672 A19 2.17338 0.00000 0.00002 -0.00007 -0.00004 2.17334 A20 2.01691 -0.00001 -0.00001 0.00001 -0.00001 2.01690 A21 2.09279 0.00001 -0.00001 0.00005 0.00004 2.09284 A22 2.12501 0.00005 -0.00002 0.00040 0.00038 2.12538 A23 2.12853 0.00001 -0.00001 0.00010 0.00009 2.12862 A24 2.02964 -0.00006 0.00003 -0.00050 -0.00046 2.02918 D1 3.13943 -0.00009 -0.00036 -0.00002 -0.00038 3.13904 D2 0.00354 -0.00005 -0.00012 -0.00005 -0.00016 0.00338 D3 -0.00872 0.00009 0.00005 0.00172 0.00177 -0.00695 D4 3.13858 0.00012 0.00029 0.00169 0.00199 3.14057 D5 -2.03161 0.00002 0.00045 -0.00586 -0.00541 -2.03702 D6 0.09375 -0.00003 0.00040 -0.00632 -0.00592 0.08784 D7 2.15893 -0.00005 0.00042 -0.00661 -0.00619 2.15274 D8 1.10449 -0.00002 0.00022 -0.00584 -0.00562 1.09888 D9 -3.05333 -0.00007 0.00017 -0.00629 -0.00612 -3.05945 D10 -0.98815 -0.00009 0.00019 -0.00658 -0.00639 -0.99455 D11 1.17977 0.00000 0.00009 0.00022 0.00030 1.18008 D12 -2.97926 -0.00001 0.00013 -0.00005 0.00009 -2.97917 D13 -0.93647 0.00002 0.00014 0.00009 0.00023 -0.93623 D14 -0.95651 0.00002 0.00013 0.00055 0.00069 -0.95582 D15 1.16764 0.00001 0.00018 0.00029 0.00047 1.16812 D16 -3.07275 0.00004 0.00019 0.00043 0.00062 -3.07213 D17 -3.00349 -0.00001 0.00012 0.00032 0.00045 -3.00305 D18 -0.87934 -0.00002 0.00017 0.00006 0.00023 -0.87911 D19 1.16345 0.00001 0.00018 0.00020 0.00038 1.16383 D20 2.10661 0.00001 0.00008 0.00014 0.00021 2.10682 D21 -1.01936 0.00002 0.00006 0.00055 0.00061 -1.01875 D22 -0.01305 0.00001 0.00003 0.00037 0.00040 -0.01265 D23 -3.13902 0.00003 0.00002 0.00078 0.00080 -3.13822 D24 -2.07140 -0.00003 0.00001 0.00014 0.00015 -2.07124 D25 1.08582 -0.00001 -0.00001 0.00056 0.00055 1.08637 D26 -3.13265 0.00003 0.00000 0.00078 0.00078 -3.13187 D27 0.01127 -0.00001 -0.00006 -0.00039 -0.00044 0.01083 D28 -0.00732 0.00001 0.00002 0.00035 0.00037 -0.00695 D29 3.13660 -0.00003 -0.00004 -0.00082 -0.00086 3.13575 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.011358 0.001800 NO RMS Displacement 0.002372 0.001200 NO Predicted change in Energy=-1.329166D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409351 0.327757 0.099581 2 6 0 -0.086029 0.332600 1.375756 3 6 0 1.289804 0.038306 1.921752 4 6 0 1.298368 -1.232888 2.814408 5 6 0 1.035442 -2.482753 2.012000 6 6 0 1.862758 -3.503186 1.928005 7 1 0 -1.407158 0.542903 -0.232683 8 1 0 0.312744 0.111987 -0.666268 9 1 0 -0.837194 0.554462 2.115355 10 1 0 1.996350 -0.091350 1.110450 11 1 0 1.621657 0.881464 2.521623 12 1 0 2.257473 -1.313426 3.313901 13 1 0 0.537195 -1.122941 3.582869 14 1 0 0.105380 -2.500918 1.473139 15 1 0 1.634327 -4.368863 1.335704 16 1 0 2.803134 -3.517529 2.448286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316504 0.000000 3 C 2.508229 1.509185 0.000000 4 C 3.566819 2.537129 1.553333 0.000000 5 C 3.693743 3.096565 2.535465 1.508361 0.000000 6 C 4.814741 4.337742 3.587545 2.501700 1.316355 7 H 1.073456 2.092053 3.488526 4.445005 4.489932 8 H 1.074477 2.092260 2.767295 3.859437 3.798432 9 H 2.073111 1.077254 2.197276 2.871222 3.569611 10 H 2.642897 2.141594 1.083618 2.166509 2.730374 11 H 3.209030 2.128487 1.086687 2.158871 3.452726 12 H 4.487458 3.458006 2.168327 1.084372 2.134393 13 H 3.890214 2.716312 2.161996 1.087200 2.136579 14 H 3.186379 2.841644 2.837564 2.197754 1.075042 15 H 5.269046 5.006493 4.459291 3.483357 2.091279 16 H 5.533778 4.931641 3.900175 2.760064 2.094241 6 7 8 9 10 6 C 0.000000 7 H 5.633096 0.000000 8 H 4.711929 1.825307 0.000000 9 H 4.877432 2.416252 3.042296 0.000000 10 H 3.510964 3.713510 2.456136 3.075041 0.000000 11 H 4.431215 4.107865 3.531005 2.513550 1.754472 12 H 2.621366 5.427130 4.653549 3.808212 2.533150 13 H 3.187673 4.594996 4.430642 2.618439 3.050601 14 H 2.073601 3.802953 3.383391 3.261324 3.084368 15 H 1.073498 5.986311 5.082567 5.563757 4.298710 16 H 1.074805 6.434382 5.392206 5.472106 3.765555 11 12 13 14 15 11 H 0.000000 12 H 2.418575 0.000000 13 H 2.513949 1.751566 0.000000 14 H 3.852132 3.070838 2.556608 0.000000 15 H 5.382610 3.692867 4.097494 2.417805 0.000000 16 H 4.555481 2.430043 3.486518 3.043401 1.824478 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.269986 -0.973538 0.132568 2 6 0 1.698153 0.136187 -0.285404 3 6 0 0.660362 0.918027 0.482290 4 6 0 -0.701799 0.958842 -0.263160 5 6 0 -1.351204 -0.401440 -0.318453 6 6 0 -2.535761 -0.683493 0.181608 7 1 0 3.002441 -1.490392 -0.457923 8 1 0 2.031417 -1.408826 1.085517 9 1 0 1.963537 0.543507 -1.246725 10 1 0 0.515591 0.486038 1.465475 11 1 0 1.010292 1.938314 0.614396 12 1 0 -1.362101 1.659837 0.235307 13 1 0 -0.534712 1.327294 -1.272283 14 1 0 -0.772345 -1.172807 -0.793458 15 1 0 -2.952675 -1.671106 0.125040 16 1 0 -3.139871 0.060632 0.667957 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9905950 1.9341890 1.6614968 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6919750789 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) = -231.692660359 A.U. after 9 cycles Convg = 0.2814D-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 0.000024758 0.000110859 0.000022979 2 6 -0.000014219 0.000040174 -0.000045109 3 6 0.000006050 -0.000020313 0.000046132 4 6 0.000034670 0.000048207 0.000063722 5 6 0.000019466 -0.000067295 0.000005651 6 6 -0.000021972 0.000048156 -0.000037862 7 1 -0.000002512 -0.000032550 -0.000002857 8 1 -0.000016519 -0.000031792 0.000005001 9 1 -0.000006225 -0.000065103 0.000001739 10 1 -0.000019121 -0.000034329 -0.000010366 11 1 0.000009612 0.000030936 -0.000047580 12 1 -0.000003293 -0.000007350 0.000017027 13 1 0.000000897 -0.000025642 -0.000036059 14 1 -0.000005932 0.000011293 -0.000008311 15 1 0.000002798 0.000005916 0.000010401 16 1 -0.000008459 -0.000011166 0.000015494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110859 RMS 0.000032717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057109 RMS 0.000019025 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 6 7 8 9 10 Trust test= 1.44D+00 RLast= 1.51D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00208 0.00289 0.00441 0.01739 0.01834 Eigenvalues --- 0.02916 0.02932 0.03152 0.04346 0.04513 Eigenvalues --- 0.05124 0.05578 0.05850 0.09243 0.09432 Eigenvalues --- 0.12721 0.13275 0.15680 0.16000 0.16005 Eigenvalues --- 0.16011 0.16067 0.16202 0.20998 0.22075 Eigenvalues --- 0.22579 0.24735 0.31635 0.32283 0.32401 Eigenvalues --- 0.32487 0.32775 0.32793 0.33656 0.33682 Eigenvalues --- 0.33683 0.33689 0.33779 0.35695 0.40418 Eigenvalues --- 0.58049 0.582041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.65077588D-07. Quartic linear search produced a step of 0.78879. Iteration 1 RMS(Cart)= 0.00390068 RMS(Int)= 0.00000778 Iteration 2 RMS(Cart)= 0.00001056 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48783 -0.00003 -0.00008 -0.00002 -0.00011 2.48773 R2 2.02854 0.00000 0.00006 -0.00004 0.00002 2.02856 R3 2.03047 -0.00001 0.00005 -0.00003 0.00002 2.03048 R4 2.85195 0.00002 0.00000 0.00009 0.00009 2.85203 R5 2.03572 -0.00001 0.00007 -0.00002 0.00005 2.03576 R6 2.93537 0.00002 -0.00047 0.00016 -0.00031 2.93506 R7 2.04774 0.00000 -0.00001 0.00006 0.00005 2.04779 R8 2.05354 0.00000 0.00014 -0.00006 0.00007 2.05361 R9 2.85039 0.00002 0.00006 0.00002 0.00008 2.85047 R10 2.04917 0.00001 0.00000 0.00002 0.00002 2.04919 R11 2.05451 -0.00003 0.00004 -0.00010 -0.00006 2.05445 R12 2.48755 -0.00005 -0.00005 -0.00006 -0.00010 2.48745 R13 2.03154 0.00001 0.00001 0.00004 0.00006 2.03159 R14 2.02862 -0.00001 0.00006 -0.00006 0.00000 2.02862 R15 2.03109 0.00000 0.00003 0.00001 0.00004 2.03113 A1 2.12656 0.00001 0.00014 -0.00004 0.00009 2.12665 A2 2.12542 0.00000 0.00022 -0.00008 0.00015 2.12556 A3 2.03120 -0.00001 -0.00035 0.00012 -0.00024 2.03096 A4 2.18202 0.00002 0.00027 -0.00006 0.00022 2.18224 A5 2.08867 -0.00001 0.00011 -0.00006 0.00005 2.08872 A6 2.01248 -0.00001 -0.00038 0.00011 -0.00027 2.01221 A7 1.95251 0.00000 -0.00001 -0.00003 -0.00003 1.95248 A8 1.92504 0.00000 -0.00009 -0.00008 -0.00017 1.92487 A9 1.90372 -0.00002 -0.00023 -0.00008 -0.00031 1.90341 A10 1.90577 -0.00001 -0.00026 0.00016 -0.00009 1.90567 A11 1.89236 0.00003 0.00062 0.00009 0.00070 1.89307 A12 1.88285 0.00000 -0.00001 -0.00007 -0.00008 1.88277 A13 1.95136 -0.00006 -0.00070 -0.00002 -0.00072 1.95064 A14 1.90749 0.00003 0.00017 0.00029 0.00046 1.90795 A15 1.89608 0.00002 0.00015 0.00012 0.00027 1.89634 A16 1.91524 0.00001 0.00013 0.00003 0.00016 1.91540 A17 1.91534 0.00000 0.00032 -0.00050 -0.00019 1.91516 A18 1.87672 -0.00001 -0.00006 0.00010 0.00004 1.87676 A19 2.17334 0.00001 -0.00003 0.00006 0.00003 2.17337 A20 2.01690 -0.00002 -0.00001 -0.00012 -0.00012 2.01678 A21 2.09284 0.00000 0.00003 0.00005 0.00008 2.09292 A22 2.12538 0.00000 0.00030 -0.00015 0.00015 2.12553 A23 2.12862 0.00000 0.00007 0.00001 0.00007 2.12869 A24 2.02918 0.00000 -0.00037 0.00014 -0.00022 2.02896 D1 3.13904 -0.00004 -0.00030 0.00006 -0.00024 3.13881 D2 0.00338 -0.00002 -0.00013 0.00011 -0.00002 0.00336 D3 -0.00695 0.00002 0.00140 -0.00047 0.00092 -0.00602 D4 3.14057 0.00004 0.00157 -0.00043 0.00114 -3.14147 D5 -2.03702 0.00000 -0.00427 -0.00340 -0.00767 -2.04469 D6 0.08784 -0.00002 -0.00467 -0.00326 -0.00793 0.07991 D7 2.15274 -0.00003 -0.00488 -0.00344 -0.00832 2.14442 D8 1.09888 -0.00002 -0.00443 -0.00344 -0.00787 1.09100 D9 -3.05945 -0.00003 -0.00483 -0.00331 -0.00814 -3.06759 D10 -0.99455 -0.00005 -0.00504 -0.00348 -0.00852 -1.00307 D11 1.18008 0.00000 0.00024 0.00050 0.00074 1.18082 D12 -2.97917 0.00000 0.00007 0.00072 0.00079 -2.97838 D13 -0.93623 0.00002 0.00018 0.00107 0.00125 -0.93498 D14 -0.95582 0.00000 0.00054 0.00051 0.00105 -0.95478 D15 1.16812 0.00001 0.00037 0.00072 0.00109 1.16921 D16 -3.07213 0.00003 0.00049 0.00107 0.00156 -3.07058 D17 -3.00305 -0.00001 0.00035 0.00045 0.00080 -3.00225 D18 -0.87911 0.00000 0.00018 0.00067 0.00085 -0.87826 D19 1.16383 0.00002 0.00030 0.00101 0.00131 1.16514 D20 2.10682 0.00001 0.00017 0.00132 0.00149 2.10831 D21 -1.01875 0.00002 0.00048 0.00158 0.00206 -1.01670 D22 -0.01265 0.00000 0.00032 0.00095 0.00127 -0.01138 D23 -3.13822 0.00000 0.00063 0.00121 0.00184 -3.13638 D24 -2.07124 0.00000 0.00012 0.00111 0.00123 -2.07001 D25 1.08637 0.00000 0.00043 0.00137 0.00180 1.08817 D26 -3.13187 0.00000 0.00062 -0.00060 0.00001 -3.13185 D27 0.01083 0.00002 -0.00035 0.00153 0.00119 0.01201 D28 -0.00695 -0.00001 0.00029 -0.00087 -0.00058 -0.00752 D29 3.13575 0.00001 -0.00067 0.00127 0.00059 3.13634 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.018991 0.001800 NO RMS Displacement 0.003901 0.001200 NO Predicted change in Energy=-7.957449D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409842 0.332235 0.099032 2 6 0 -0.086800 0.330657 1.375228 3 6 0 1.289661 0.037056 1.920144 4 6 0 1.299119 -1.232833 2.814358 5 6 0 1.036231 -2.483285 2.012773 6 6 0 1.863032 -3.504193 1.930346 7 1 0 -1.408202 0.546321 -0.232292 8 1 0 0.312698 0.122037 -0.667957 9 1 0 -0.838741 0.546018 2.115993 10 1 0 1.995162 -0.093909 1.108106 11 1 0 1.622165 0.881465 2.517962 12 1 0 2.258320 -1.312745 3.313791 13 1 0 0.537988 -1.122672 3.582786 14 1 0 0.106818 -2.501088 1.472724 15 1 0 1.634781 -4.370306 1.338615 16 1 0 2.802513 -3.519134 2.452270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316448 0.000000 3 C 2.508364 1.509231 0.000000 4 C 3.569731 2.536999 1.553167 0.000000 5 C 3.698742 3.096116 2.534745 1.508403 0.000000 6 C 4.820565 4.337750 3.587382 2.501710 1.316300 7 H 1.073467 2.092065 3.488667 4.447139 4.493783 8 H 1.074486 2.092301 2.767661 3.864610 3.807560 9 H 2.073111 1.077279 2.197156 2.867485 3.564106 10 H 2.642702 2.141536 1.083646 2.166315 2.728936 11 H 3.206545 2.128330 1.086725 2.159274 3.452547 12 H 4.489959 3.458090 2.168529 1.084383 2.134553 13 H 3.892516 2.715849 2.162027 1.087170 2.136459 14 H 3.190876 2.840031 2.835750 2.197734 1.075071 15 H 5.275504 5.006420 4.458938 3.483422 2.091315 16 H 5.539856 4.932448 3.901073 2.760159 2.094253 6 7 8 9 10 6 C 0.000000 7 H 5.637787 0.000000 8 H 4.722738 1.825190 0.000000 9 H 4.872192 2.416345 3.042359 0.000000 10 H 3.510495 3.713415 2.455955 3.075118 0.000000 11 H 4.431400 4.106013 3.527253 2.515982 1.754473 12 H 2.621568 5.429016 4.658150 3.805458 2.533745 13 H 3.187153 4.596522 4.434960 2.613693 3.050533 14 H 2.073626 3.806450 3.392003 3.254648 3.081120 15 H 1.073497 5.991721 5.094642 5.558136 4.297742 16 H 1.074827 6.439326 5.403066 5.467840 3.767063 11 12 13 14 15 11 H 0.000000 12 H 2.419214 0.000000 13 H 2.515125 1.751579 0.000000 14 H 3.851034 3.070936 2.557010 0.000000 15 H 5.382575 3.693075 4.097120 2.417981 0.000000 16 H 4.556623 2.430333 3.485567 3.043469 1.824368 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.274905 -0.970213 0.132872 2 6 0 1.696902 0.135563 -0.286900 3 6 0 0.659523 0.916697 0.482160 4 6 0 -0.702804 0.958477 -0.262587 5 6 0 -1.352046 -0.401939 -0.317667 6 6 0 -2.536902 -0.683878 0.181604 7 1 0 3.006538 -1.486782 -0.458906 8 1 0 2.041838 -1.403175 1.088248 9 1 0 1.956165 0.539993 -1.251134 10 1 0 0.515074 0.483331 1.464818 11 1 0 1.010225 1.936578 0.615658 12 1 0 -1.362912 1.659494 0.236131 13 1 0 -0.536209 1.326781 -1.271812 14 1 0 -0.772406 -1.173558 -0.791377 15 1 0 -2.953771 -1.671525 0.125307 16 1 0 -3.142009 0.060623 0.666182 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0036002 1.9312995 1.6602215 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6763576826 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) = -231.692661160 A.U. after 9 cycles Convg = 0.3529D-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 -0.000014973 0.000006878 -0.000059676 2 6 -0.000016378 -0.000012672 0.000038601 3 6 0.000012699 0.000075511 -0.000016421 4 6 0.000010227 -0.000013859 0.000032022 5 6 0.000028250 -0.000024664 -0.000010976 6 6 -0.000004803 -0.000071704 0.000044498 7 1 0.000006039 0.000002989 0.000016013 8 1 0.000002883 -0.000000698 0.000020713 9 1 0.000002714 -0.000002501 -0.000017939 10 1 -0.000014309 -0.000002360 0.000005165 11 1 0.000013224 -0.000017215 0.000000442 12 1 -0.000013444 0.000000160 -0.000005479 13 1 -0.000005737 0.000010505 -0.000010968 14 1 0.000003380 0.000001994 0.000000031 15 1 -0.000006933 0.000021454 -0.000014056 16 1 -0.000002840 0.000026182 -0.000021969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075511 RMS 0.000023289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048676 RMS 0.000014965 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 Trust test= 1.01D+00 RLast= 2.06D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00206 0.00268 0.00410 0.01738 0.01837 Eigenvalues --- 0.02922 0.02942 0.03315 0.04353 0.04515 Eigenvalues --- 0.05101 0.05578 0.05842 0.09307 0.09496 Eigenvalues --- 0.12878 0.13321 0.15784 0.16000 0.16007 Eigenvalues --- 0.16011 0.16085 0.16253 0.21092 0.22071 Eigenvalues --- 0.22983 0.24688 0.31667 0.32283 0.32412 Eigenvalues --- 0.32456 0.32783 0.32804 0.33660 0.33681 Eigenvalues --- 0.33683 0.33692 0.33753 0.35696 0.41451 Eigenvalues --- 0.58142 0.581851000.000001000.000001000.00000 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=-1.18780692D-07. Quartic linear search produced a step of 0.00624. Iteration 1 RMS(Cart)= 0.00061918 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48773 0.00002 0.00000 0.00004 0.00004 2.48776 R2 2.02856 -0.00001 0.00000 -0.00002 -0.00002 2.02854 R3 2.03048 -0.00001 0.00000 -0.00002 -0.00002 2.03046 R4 2.85203 0.00002 0.00000 0.00004 0.00004 2.85207 R5 2.03576 -0.00001 0.00000 -0.00002 -0.00002 2.03574 R6 2.93506 0.00005 0.00000 0.00007 0.00007 2.93513 R7 2.04779 -0.00001 0.00000 -0.00002 -0.00002 2.04778 R8 2.05361 -0.00001 0.00000 -0.00002 -0.00001 2.05360 R9 2.85047 0.00004 0.00000 0.00008 0.00008 2.85055 R10 2.04919 -0.00001 0.00000 -0.00003 -0.00003 2.04915 R11 2.05445 0.00000 0.00000 0.00001 0.00001 2.05446 R12 2.48745 0.00001 0.00000 0.00002 0.00002 2.48747 R13 2.03159 0.00000 0.00000 0.00001 0.00001 2.03160 R14 2.02862 -0.00001 0.00000 -0.00001 -0.00001 2.02861 R15 2.03113 -0.00001 0.00000 -0.00002 -0.00002 2.03111 A1 2.12665 -0.00001 0.00000 -0.00005 -0.00005 2.12661 A2 2.12556 -0.00001 0.00000 -0.00006 -0.00006 2.12550 A3 2.03096 0.00002 0.00000 0.00011 0.00011 2.03107 A4 2.18224 -0.00001 0.00000 -0.00004 -0.00004 2.18220 A5 2.08872 -0.00001 0.00000 -0.00003 -0.00003 2.08869 A6 2.01221 0.00001 0.00000 0.00007 0.00007 2.01228 A7 1.95248 0.00000 0.00000 -0.00003 -0.00003 1.95245 A8 1.92487 -0.00001 0.00000 -0.00004 -0.00005 1.92482 A9 1.90341 0.00001 0.00000 0.00013 0.00012 1.90353 A10 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A11 1.89307 -0.00001 0.00000 -0.00007 -0.00006 1.89301 A12 1.88277 0.00000 0.00000 0.00001 0.00001 1.88278 A13 1.95064 0.00005 0.00000 0.00011 0.00011 1.95075 A14 1.90795 -0.00001 0.00000 0.00002 0.00002 1.90798 A15 1.89634 -0.00003 0.00000 -0.00013 -0.00013 1.89621 A16 1.91540 -0.00002 0.00000 -0.00001 -0.00001 1.91539 A17 1.91516 -0.00001 0.00000 -0.00003 -0.00003 1.91513 A18 1.87676 0.00001 0.00000 0.00004 0.00004 1.87680 A19 2.17337 0.00003 0.00000 0.00010 0.00010 2.17347 A20 2.01678 -0.00002 0.00000 -0.00007 -0.00007 2.01671 A21 2.09292 -0.00001 0.00000 -0.00003 -0.00003 2.09289 A22 2.12553 -0.00001 0.00000 -0.00008 -0.00008 2.12546 A23 2.12869 -0.00001 0.00000 -0.00005 -0.00004 2.12865 A24 2.02896 0.00002 0.00000 0.00013 0.00012 2.02908 D1 3.13881 0.00001 0.00000 0.00020 0.00020 3.13900 D2 0.00336 0.00000 0.00000 -0.00002 -0.00002 0.00334 D3 -0.00602 0.00000 0.00001 0.00024 0.00025 -0.00578 D4 -3.14147 0.00000 0.00001 0.00002 0.00003 -3.14145 D5 -2.04469 -0.00001 -0.00005 -0.00098 -0.00103 -2.04572 D6 0.07991 -0.00001 -0.00005 -0.00103 -0.00108 0.07883 D7 2.14442 0.00000 -0.00005 -0.00096 -0.00101 2.14341 D8 1.09100 0.00000 -0.00005 -0.00077 -0.00082 1.09018 D9 -3.06759 0.00000 -0.00005 -0.00082 -0.00087 -3.06846 D10 -1.00307 0.00000 -0.00005 -0.00075 -0.00081 -1.00387 D11 1.18082 0.00000 0.00000 0.00033 0.00033 1.18116 D12 -2.97838 0.00000 0.00000 0.00040 0.00040 -2.97797 D13 -0.93498 0.00000 0.00001 0.00038 0.00039 -0.93459 D14 -0.95478 0.00000 0.00001 0.00040 0.00041 -0.95437 D15 1.16921 0.00001 0.00001 0.00047 0.00048 1.16969 D16 -3.07058 0.00000 0.00001 0.00046 0.00047 -3.07011 D17 -3.00225 0.00001 0.00000 0.00042 0.00043 -3.00182 D18 -0.87826 0.00001 0.00001 0.00049 0.00050 -0.87776 D19 1.16514 0.00000 0.00001 0.00048 0.00049 1.16563 D20 2.10831 0.00001 0.00001 0.00046 0.00047 2.10878 D21 -1.01670 0.00000 0.00001 0.00043 0.00044 -1.01625 D22 -0.01138 0.00000 0.00001 0.00037 0.00038 -0.01100 D23 -3.13638 0.00000 0.00001 0.00034 0.00035 -3.13603 D24 -2.07001 0.00000 0.00001 0.00035 0.00036 -2.06966 D25 1.08817 0.00000 0.00001 0.00032 0.00033 1.08850 D26 -3.13185 0.00001 0.00000 0.00045 0.00045 -3.13140 D27 0.01201 -0.00002 0.00001 -0.00076 -0.00075 0.01126 D28 -0.00752 0.00002 0.00000 0.00048 0.00048 -0.00705 D29 3.13634 -0.00002 0.00000 -0.00073 -0.00072 3.13562 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002628 0.001800 NO RMS Displacement 0.000619 0.001200 YES Predicted change in Energy=-5.942154D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410026 0.333009 0.098972 2 6 0 -0.086992 0.330524 1.375188 3 6 0 1.289599 0.036924 1.919833 4 6 0 1.299158 -1.232882 2.814229 5 6 0 1.036472 -2.483590 2.012897 6 6 0 1.863113 -3.504690 1.931066 7 1 0 -1.408418 0.547212 -0.232153 8 1 0 0.312580 0.123427 -0.668110 9 1 0 -0.838979 0.545254 2.116074 10 1 0 1.994853 -0.094227 1.107624 11 1 0 1.622389 0.881321 2.517494 12 1 0 2.258291 -1.312599 3.313787 13 1 0 0.537892 -1.122615 3.582516 14 1 0 0.107262 -2.501397 1.472493 15 1 0 1.635036 -4.370705 1.339133 16 1 0 2.802672 -3.519342 2.452834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316467 0.000000 3 C 2.508372 1.509251 0.000000 4 C 3.570147 2.537024 1.553204 0.000000 5 C 3.699824 3.096463 2.534902 1.508445 0.000000 6 C 4.821998 4.338292 3.587768 2.501826 1.316312 7 H 1.073458 2.092048 3.488657 4.447488 4.494830 8 H 1.074475 2.092275 2.767580 3.865178 3.808984 9 H 2.073102 1.077268 2.197215 2.867197 3.563967 10 H 2.642604 2.141514 1.083637 2.166340 2.728932 11 H 3.206339 2.128432 1.086717 2.159256 3.452614 12 H 4.490321 3.458088 2.168567 1.084366 2.134567 13 H 3.892617 2.715582 2.161968 1.087175 2.136478 14 H 3.191865 2.840243 2.835685 2.197726 1.075074 15 H 5.276855 5.006819 4.459118 3.483483 2.091277 16 H 5.541002 4.932843 3.901347 2.760264 2.094227 6 7 8 9 10 6 C 0.000000 7 H 5.639179 0.000000 8 H 4.724734 1.825235 0.000000 9 H 4.872123 2.416284 3.042319 0.000000 10 H 3.510936 3.713313 2.455738 3.075145 0.000000 11 H 4.431585 4.105846 3.526766 2.516429 1.754468 12 H 2.621708 5.429304 4.658698 3.805157 2.533967 13 H 3.187128 4.596535 4.435223 2.613046 3.050476 14 H 2.073620 3.807508 3.393235 3.254481 3.080681 15 H 1.073492 5.993117 5.096581 5.557971 4.297828 16 H 1.074815 6.440442 5.404685 5.467721 3.767436 11 12 13 14 15 11 H 0.000000 12 H 2.419037 0.000000 13 H 2.515187 1.751594 0.000000 14 H 3.851028 3.070917 2.557084 0.000000 15 H 5.382608 3.693199 4.097143 2.417890 0.000000 16 H 4.556653 2.430495 3.485643 3.043438 1.824424 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.275757 -0.969775 0.132921 2 6 0 1.696903 0.135466 -0.287147 3 6 0 0.659555 0.916456 0.482142 4 6 0 -0.702857 0.958291 -0.262525 5 6 0 -1.352402 -0.402033 -0.317446 6 6 0 -2.537503 -0.683692 0.181435 7 1 0 3.007431 -1.486157 -0.458951 8 1 0 2.043289 -1.402379 1.088594 9 1 0 1.955538 0.539561 -1.251678 10 1 0 0.515206 0.482866 1.464706 11 1 0 1.010118 1.936352 0.615826 12 1 0 -1.362829 1.659491 0.236077 13 1 0 -0.536148 1.326393 -1.271811 14 1 0 -0.772714 -1.173867 -0.790754 15 1 0 -2.954238 -1.671413 0.125539 16 1 0 -3.142370 0.060880 0.666178 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0064094 1.9304871 1.6597779 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6673470240 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) = -231.692661212 A.U. after 8 cycles Convg = 0.2773D-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 -0.000005756 -0.000004781 -0.000017550 2 6 -0.000001367 0.000006458 0.000010635 3 6 0.000000551 0.000024864 -0.000014120 4 6 0.000000695 -0.000018860 0.000018639 5 6 0.000014238 -0.000010212 -0.000002249 6 6 0.000018599 0.000005007 -0.000028053 7 1 0.000003166 -0.000000237 0.000006017 8 1 0.000000349 0.000003223 0.000008222 9 1 0.000003037 -0.000001018 -0.000007511 10 1 -0.000006188 0.000002836 0.000001768 11 1 0.000001529 -0.000007399 -0.000000900 12 1 -0.000004026 0.000000130 0.000002024 13 1 0.000002232 0.000001497 -0.000005767 14 1 -0.000003421 -0.000002959 0.000005915 15 1 -0.000011347 0.000002211 0.000012539 16 1 -0.000012292 -0.000000761 0.000010389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028053 RMS 0.000009658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027345 RMS 0.000006079 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 Trust test= 8.90D-01 RLast= 3.11D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00198 0.00269 0.00383 0.01750 0.01832 Eigenvalues --- 0.02918 0.02957 0.04226 0.04465 0.04900 Eigenvalues --- 0.05266 0.05578 0.05857 0.09293 0.09462 Eigenvalues --- 0.12628 0.13340 0.15383 0.15949 0.16001 Eigenvalues --- 0.16011 0.16024 0.16163 0.21097 0.21981 Eigenvalues --- 0.22349 0.24730 0.31649 0.32285 0.32418 Eigenvalues --- 0.32478 0.32751 0.32817 0.33608 0.33674 Eigenvalues --- 0.33683 0.33690 0.33732 0.35218 0.38630 Eigenvalues --- 0.58034 0.583371000.000001000.000001000.00000 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=-2.32591584D-08. Quartic linear search produced a step of -0.09910. Iteration 1 RMS(Cart)= 0.00027605 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48776 0.00000 0.00000 0.00002 0.00001 2.48778 R2 2.02854 0.00000 0.00000 -0.00001 -0.00001 2.02853 R3 2.03046 -0.00001 0.00000 -0.00002 -0.00001 2.03045 R4 2.85207 0.00000 0.00000 0.00001 0.00000 2.85207 R5 2.03574 -0.00001 0.00000 -0.00002 -0.00002 2.03572 R6 2.93513 0.00003 -0.00001 0.00008 0.00008 2.93521 R7 2.04778 -0.00001 0.00000 -0.00002 -0.00002 2.04776 R8 2.05360 -0.00001 0.00000 -0.00001 -0.00001 2.05358 R9 2.85055 0.00001 -0.00001 0.00003 0.00002 2.85057 R10 2.04915 0.00000 0.00000 -0.00001 -0.00001 2.04914 R11 2.05446 -0.00001 0.00000 -0.00001 -0.00001 2.05446 R12 2.48747 -0.00001 0.00000 0.00000 -0.00001 2.48746 R13 2.03160 0.00000 0.00000 0.00001 0.00001 2.03160 R14 2.02861 -0.00001 0.00000 -0.00001 -0.00001 2.02859 R15 2.03111 -0.00001 0.00000 -0.00002 -0.00001 2.03109 A1 2.12661 0.00000 0.00000 -0.00003 -0.00002 2.12658 A2 2.12550 0.00000 0.00001 -0.00004 -0.00003 2.12547 A3 2.03107 0.00001 -0.00001 0.00006 0.00005 2.03112 A4 2.18220 0.00000 0.00000 -0.00002 -0.00002 2.18218 A5 2.08869 0.00000 0.00000 -0.00002 -0.00001 2.08868 A6 2.01228 0.00000 -0.00001 0.00004 0.00003 2.01231 A7 1.95245 0.00000 0.00000 -0.00001 -0.00001 1.95244 A8 1.92482 0.00000 0.00000 -0.00003 -0.00003 1.92480 A9 1.90353 0.00000 -0.00001 0.00006 0.00005 1.90358 A10 1.90567 0.00000 0.00000 0.00001 0.00001 1.90569 A11 1.89301 -0.00001 0.00001 -0.00004 -0.00003 1.89297 A12 1.88278 0.00000 0.00000 0.00001 0.00001 1.88279 A13 1.95075 0.00001 -0.00001 0.00004 0.00003 1.95078 A14 1.90798 0.00000 0.00000 0.00002 0.00002 1.90800 A15 1.89621 -0.00001 0.00001 -0.00008 -0.00007 1.89615 A16 1.91539 0.00000 0.00000 0.00002 0.00002 1.91541 A17 1.91513 0.00000 0.00000 -0.00001 -0.00001 1.91512 A18 1.87680 0.00000 0.00000 0.00001 0.00000 1.87680 A19 2.17347 0.00001 -0.00001 0.00006 0.00005 2.17352 A20 2.01671 0.00000 0.00001 -0.00004 -0.00003 2.01668 A21 2.09289 0.00000 0.00000 -0.00002 -0.00001 2.09288 A22 2.12546 -0.00001 0.00001 -0.00005 -0.00004 2.12541 A23 2.12865 0.00000 0.00000 -0.00003 -0.00002 2.12863 A24 2.02908 0.00001 -0.00001 0.00008 0.00006 2.02915 D1 3.13900 0.00000 -0.00002 0.00000 -0.00002 3.13898 D2 0.00334 0.00000 0.00000 0.00001 0.00001 0.00335 D3 -0.00578 0.00000 -0.00002 0.00000 -0.00003 -0.00580 D4 -3.14145 0.00000 0.00000 0.00001 0.00001 -3.14144 D5 -2.04572 0.00000 0.00010 -0.00017 -0.00006 -2.04578 D6 0.07883 0.00000 0.00011 -0.00018 -0.00007 0.07875 D7 2.14341 0.00000 0.00010 -0.00015 -0.00005 2.14336 D8 1.09018 0.00000 0.00008 -0.00018 -0.00010 1.09009 D9 -3.06846 0.00000 0.00009 -0.00019 -0.00011 -3.06856 D10 -1.00387 0.00000 0.00008 -0.00016 -0.00008 -1.00396 D11 1.18116 0.00000 -0.00003 0.00021 0.00018 1.18134 D12 -2.97797 0.00000 -0.00004 0.00028 0.00024 -2.97773 D13 -0.93459 0.00000 -0.00004 0.00026 0.00022 -0.93437 D14 -0.95437 0.00000 -0.00004 0.00026 0.00022 -0.95415 D15 1.16969 0.00000 -0.00005 0.00032 0.00028 1.16997 D16 -3.07011 0.00000 -0.00005 0.00030 0.00025 -3.06986 D17 -3.00182 0.00000 -0.00004 0.00026 0.00022 -3.00160 D18 -0.87776 0.00000 -0.00005 0.00033 0.00028 -0.87748 D19 1.16563 0.00000 -0.00005 0.00030 0.00025 1.16588 D20 2.10878 0.00001 -0.00005 0.00045 0.00040 2.10918 D21 -1.01625 0.00000 -0.00004 0.00016 0.00012 -1.01613 D22 -0.01100 0.00000 -0.00004 0.00038 0.00034 -0.01066 D23 -3.13603 0.00000 -0.00003 0.00009 0.00006 -3.13597 D24 -2.06966 0.00000 -0.00004 0.00037 0.00033 -2.06932 D25 1.08850 0.00000 -0.00003 0.00008 0.00005 1.08855 D26 -3.13140 -0.00002 -0.00004 -0.00037 -0.00042 -3.13182 D27 0.01126 0.00001 0.00007 -0.00003 0.00004 0.01130 D28 -0.00705 -0.00001 -0.00005 -0.00008 -0.00012 -0.00717 D29 3.13562 0.00001 0.00007 0.00026 0.00033 3.13595 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001001 0.001800 YES RMS Displacement 0.000276 0.001200 YES Predicted change in Energy=-1.227700D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0745 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5093 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0773 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5532 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0836 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0867 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5084 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0844 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0872 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3163 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0751 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.8455 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.7823 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.3719 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.0308 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.6733 -DE/DX = 0.0 ! ! A6 A(3,2,9) 115.2952 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.8672 -DE/DX = 0.0 ! ! A8 A(2,3,10) 110.2843 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.0643 -DE/DX = 0.0 ! ! A10 A(4,3,10) 109.187 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.4613 -DE/DX = 0.0 ! ! A12 A(10,3,11) 107.8756 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.7697 -DE/DX = 0.0 ! ! A14 A(3,4,12) 109.3191 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.6451 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.7436 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.7287 -DE/DX = 0.0 ! ! A18 A(12,4,13) 107.5327 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.5307 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.5489 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.9136 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.7796 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.9626 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.2578 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.8517 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) 0.1911 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -0.331 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -179.9916 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -117.2109 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) 4.5165 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) 122.8083 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) 62.4629 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) -175.8097 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) -57.5178 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 67.6753 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) -170.6254 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) -53.5479 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) -54.6811 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 67.0183 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -175.9043 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -171.9914 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) -50.292 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 66.7854 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 120.8241 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -58.227 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -0.6303 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) -179.6814 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -118.5826 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 62.3663 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -179.4162 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 0.6454 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -0.4039 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 179.6577 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410026 0.333009 0.098972 2 6 0 -0.086992 0.330524 1.375188 3 6 0 1.289599 0.036924 1.919833 4 6 0 1.299158 -1.232882 2.814229 5 6 0 1.036472 -2.483590 2.012897 6 6 0 1.863113 -3.504690 1.931066 7 1 0 -1.408418 0.547212 -0.232153 8 1 0 0.312580 0.123427 -0.668110 9 1 0 -0.838979 0.545254 2.116074 10 1 0 1.994853 -0.094227 1.107624 11 1 0 1.622389 0.881321 2.517494 12 1 0 2.258291 -1.312599 3.313787 13 1 0 0.537892 -1.122615 3.582516 14 1 0 0.107262 -2.501397 1.472493 15 1 0 1.635036 -4.370705 1.339133 16 1 0 2.802672 -3.519342 2.452834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316467 0.000000 3 C 2.508372 1.509251 0.000000 4 C 3.570147 2.537024 1.553204 0.000000 5 C 3.699824 3.096463 2.534902 1.508445 0.000000 6 C 4.821998 4.338292 3.587768 2.501826 1.316312 7 H 1.073458 2.092048 3.488657 4.447488 4.494830 8 H 1.074475 2.092275 2.767580 3.865178 3.808984 9 H 2.073102 1.077268 2.197215 2.867197 3.563967 10 H 2.642604 2.141514 1.083637 2.166340 2.728932 11 H 3.206339 2.128432 1.086717 2.159256 3.452614 12 H 4.490321 3.458088 2.168567 1.084366 2.134567 13 H 3.892617 2.715582 2.161968 1.087175 2.136478 14 H 3.191865 2.840243 2.835685 2.197726 1.075074 15 H 5.276855 5.006819 4.459118 3.483483 2.091277 16 H 5.541002 4.932843 3.901347 2.760264 2.094227 6 7 8 9 10 6 C 0.000000 7 H 5.639179 0.000000 8 H 4.724734 1.825235 0.000000 9 H 4.872123 2.416284 3.042319 0.000000 10 H 3.510936 3.713313 2.455738 3.075145 0.000000 11 H 4.431585 4.105846 3.526766 2.516429 1.754468 12 H 2.621708 5.429304 4.658698 3.805157 2.533967 13 H 3.187128 4.596535 4.435223 2.613046 3.050476 14 H 2.073620 3.807508 3.393235 3.254481 3.080681 15 H 1.073492 5.993117 5.096581 5.557971 4.297828 16 H 1.074815 6.440442 5.404685 5.467721 3.767436 11 12 13 14 15 11 H 0.000000 12 H 2.419037 0.000000 13 H 2.515187 1.751594 0.000000 14 H 3.851028 3.070917 2.557084 0.000000 15 H 5.382608 3.693199 4.097143 2.417890 0.000000 16 H 4.556653 2.430495 3.485643 3.043438 1.824424 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.275757 -0.969775 0.132921 2 6 0 1.696903 0.135466 -0.287147 3 6 0 0.659555 0.916456 0.482142 4 6 0 -0.702857 0.958291 -0.262525 5 6 0 -1.352402 -0.402033 -0.317446 6 6 0 -2.537503 -0.683692 0.181435 7 1 0 3.007431 -1.486157 -0.458951 8 1 0 2.043289 -1.402379 1.088594 9 1 0 1.955538 0.539561 -1.251678 10 1 0 0.515206 0.482866 1.464706 11 1 0 1.010118 1.936352 0.615826 12 1 0 -1.362829 1.659491 0.236077 13 1 0 -0.536148 1.326393 -1.271811 14 1 0 -0.772714 -1.173867 -0.790754 15 1 0 -2.954238 -1.671413 0.125539 16 1 0 -3.142370 0.060880 0.666178 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0064094 1.9304871 1.6597779 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16830 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09977 -1.04993 -0.97708 -0.86553 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52245 -0.50762 -0.47398 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19628 0.29151 0.30098 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33292 0.35810 0.36381 0.37590 Alpha virt. eigenvalues -- 0.38115 0.38940 0.43554 0.50523 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86674 0.87433 0.94276 Alpha virt. eigenvalues -- 0.95008 0.96969 1.01304 1.02702 1.04079 Alpha virt. eigenvalues -- 1.08680 1.10365 1.11574 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17226 1.19478 1.29574 1.31552 1.34791 Alpha virt. eigenvalues -- 1.34970 1.38375 1.40007 1.40322 1.43617 Alpha virt. eigenvalues -- 1.44693 1.53732 1.59661 1.63882 1.66020 Alpha virt. eigenvalues -- 1.73924 1.77059 2.01319 2.08163 2.33006 Alpha virt. eigenvalues -- 2.48422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195634 0.541986 -0.078896 0.000615 0.000109 0.000054 2 C 0.541986 5.288894 0.270157 -0.091481 -0.000175 0.000198 3 C -0.078896 0.270157 5.455983 0.248848 -0.090494 0.000540 4 C 0.000615 -0.091481 0.248848 5.462639 0.265665 -0.080370 5 C 0.000109 -0.000175 -0.090494 0.265665 5.290728 0.544572 6 C 0.000054 0.000198 0.000540 -0.080370 0.544572 5.195725 7 H 0.395992 -0.051576 0.002579 -0.000071 0.000002 0.000000 8 H 0.399406 -0.054375 -0.001786 0.000001 0.000066 0.000004 9 H -0.041055 0.397755 -0.040635 0.000038 0.000154 0.000000 10 H 0.001850 -0.048851 0.388731 -0.041351 -0.000313 0.000864 11 H 0.001059 -0.048697 0.386853 -0.044835 0.004086 -0.000026 12 H -0.000048 0.003526 -0.037514 0.393967 -0.050610 0.001972 13 H 0.000180 -0.001453 -0.048714 0.383747 -0.048365 0.000666 14 H 0.001673 0.004261 -0.001726 -0.039527 0.394985 -0.038967 15 H 0.000000 0.000001 -0.000070 0.002671 -0.051767 0.396774 16 H 0.000000 -0.000001 0.000013 -0.001841 -0.054817 0.399796 7 8 9 10 11 12 1 C 0.395992 0.399406 -0.041055 0.001850 0.001059 -0.000048 2 C -0.051576 -0.054375 0.397755 -0.048851 -0.048697 0.003526 3 C 0.002579 -0.001786 -0.040635 0.388731 0.386853 -0.037514 4 C -0.000071 0.000001 0.000038 -0.041351 -0.044835 0.393967 5 C 0.000002 0.000066 0.000154 -0.000313 0.004086 -0.050610 6 C 0.000000 0.000004 0.000000 0.000864 -0.000026 0.001972 7 H 0.466352 -0.021373 -0.002096 0.000054 -0.000063 0.000001 8 H -0.021373 0.464958 0.002299 0.002247 0.000055 0.000000 9 H -0.002096 0.002299 0.460410 0.002209 -0.000655 -0.000037 10 H 0.000054 0.002247 0.002209 0.489420 -0.021919 -0.000746 11 H -0.000063 0.000055 -0.000655 -0.021919 0.503828 -0.002192 12 H 0.000001 0.000000 -0.000037 -0.000746 -0.002192 0.491671 13 H 0.000000 0.000006 0.001978 0.003157 -0.000459 -0.023283 14 H 0.000035 0.000050 0.000078 0.000339 0.000020 0.002172 15 H 0.000000 0.000000 0.000000 -0.000011 0.000001 0.000058 16 H 0.000000 0.000000 0.000000 0.000046 -0.000001 0.002396 13 14 15 16 1 C 0.000180 0.001673 0.000000 0.000000 2 C -0.001453 0.004261 0.000001 -0.000001 3 C -0.048714 -0.001726 -0.000070 0.000013 4 C 0.383747 -0.039527 0.002671 -0.001841 5 C -0.048365 0.394985 -0.051767 -0.054817 6 C 0.000666 -0.038967 0.396774 0.399796 7 H 0.000000 0.000035 0.000000 0.000000 8 H 0.000006 0.000050 0.000000 0.000000 9 H 0.001978 0.000078 0.000000 0.000000 10 H 0.003157 0.000339 -0.000011 0.000046 11 H -0.000459 0.000020 0.000001 -0.000001 12 H -0.023283 0.002172 0.000058 0.002396 13 H 0.514255 -0.000049 -0.000066 0.000083 14 H -0.000049 0.441865 -0.001940 0.002189 15 H -0.000066 -0.001940 0.467850 -0.021976 16 H 0.000083 0.002189 -0.021976 0.472555 Mulliken atomic charges: 1 1 C -0.418559 2 C -0.210169 3 C -0.453868 4 C -0.458715 5 C -0.203827 6 C -0.421802 7 H 0.210164 8 H 0.208443 9 H 0.219557 10 H 0.224273 11 H 0.222943 12 H 0.218667 13 H 0.218314 14 H 0.234543 15 H 0.208477 16 H 0.201560 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000048 2 C 0.009389 3 C -0.006652 4 C -0.021734 5 C 0.030715 6 C -0.011765 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 771.9725 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1589 Y= 0.2967 Z= -0.0512 Tot= 0.3405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0511 YY= -37.4379 ZZ= -39.2177 XY= -0.8894 XZ= -2.1030 YZ= -0.1634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1489 YY= 1.4643 ZZ= -0.3155 XY= -0.8894 XZ= -2.1030 YZ= -0.1634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7415 YYY= -0.4743 ZZZ= -0.0843 XYY= -0.1296 XXY= -4.9272 XXZ= 1.0584 XZZ= 4.0025 YZZ= 0.8148 YYZ= 0.1329 XYZ= -1.8086 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7477 YYYY= -212.9215 ZZZZ= -90.0179 XXXY= -11.2158 XXXZ= -30.3023 YYYX= 2.8078 YYYZ= 1.4210 ZZZX= -2.5834 ZZZY= -2.9699 XXYY= -148.5132 XXZZ= -145.8473 YYZZ= -50.9644 XXYZ= 1.2962 YYXZ= 0.0204 ZZXY= -3.3527 N-N= 2.176673470240D+02 E-N=-9.735514658800D+02 KE= 2.312810247492D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,2,B8,1,A7,3,D6,0 H,3,B9,2,A8,1,D7,0 H,3,B10,2,A9,1,D8,0 H,4,B11,3,A10,2,D9,0 H,4,B12,3,A11,2,D10,0 H,5,B13,4,A12,3,D11,0 H,6,B14,5,A13,4,D12,0 H,6,B15,5,A14,4,D13,0 Variables: B1=1.31646732 B2=1.50925141 B3=1.55320448 B4=1.50844497 B5=1.31631246 B6=1.07345785 B7=1.0744755 B8=1.07726778 B9=1.08363706 B10=1.08671691 B11=1.08436572 B12=1.08717488 B13=1.07507449 B14=1.07349202 B15=1.07481482 A1=125.03075238 A2=111.86718265 A3=111.76974813 A4=124.53072911 A5=121.8455238 A6=121.7823493 A7=119.67328112 A8=110.2843042 A9=109.06433558 A10=109.31909541 A11=108.64510565 A12=115.54889545 A13=121.77962344 A14=121.96256097 D1=-117.2109181 D2=67.67528065 D3=120.82407119 D4=179.85172237 D5=-0.33097563 D6=-179.66062652 D7=4.51647749 D8=122.80833901 D9=-170.62535982 D10=-53.54794639 D11=-58.22703974 D12=-179.41618439 D13=0.64536106 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||# opt hf/3-21g geom=connectivity||Gauche 3||0,1|C,-0.4100261868,0.3330088333,0.09897 15368|C,-0.0869916126,0.3305240769,1.3751880912|C,1.2895985554,0.03692 42159,1.9198333494|C,1.2991581275,-1.2328824306,2.8142291593|C,1.03647 20248,-2.4835899971,2.012897258|C,1.8631134627,-3.5046903745,1.9310655 163|H,-1.4084176164,0.5472122549,-0.2321526104|H,0.3125795332,0.123427 3802,-0.6681100653|H,-0.8389793341,0.5452537561,2.1160737117|H,1.99485 30738,-0.094227371,1.1076236472|H,1.6223894659,0.8813210436,2.51749365 33|H,2.2582910842,-1.3125987315,3.3137872662|H,0.5378919032,-1.1226146 541,3.5825155499|H,0.1072617564,-2.5013968865,1.4724933769|H,1.6350358 598,-4.3707048565,1.3391325453|H,2.8026717335,-3.5193421048,2.45283413 37||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6926612|RMSD=2.773e-009 |RMSF=9.658e-006|Thermal=0.|Dipole=-0.0007451,0.107603,0.0797777|PG=C0 1 [X(C6H10)]||@ HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 1 minutes 29.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 14:16:09 2011.