Entering Link 1 = C:\G03W\l1.exe PID= 3016. 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 10-Feb-2011 ****************************************** %chk=anti_mol1.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 H 4 B5 1 A4 2 D3 0 C 4 B6 1 A5 2 D4 0 H 7 B7 4 A6 1 D5 0 H 7 B8 4 A7 1 D6 0 C 1 B9 4 A8 7 D7 0 H 10 B10 1 A9 4 D8 0 H 10 B11 1 A10 4 D9 0 C 10 B12 1 A11 4 D10 0 H 13 B13 10 A12 1 D11 0 C 7 B14 4 A13 1 D12 0 H 15 B15 7 A14 4 D13 0 Variables: B1 1.07 B2 1.07 B3 1.54 B4 1.07 B5 1.07 B6 2.36633 B7 1.07 B8 1.07 B9 2.36633 B10 1.07 B11 1.07 B12 1.3552 B13 1.07 B14 1.3552 B15 1.07 A1 109.47122 A2 109.47125 A3 109.4712 A4 109.47123 A5 142.15134 A6 113.13978 A7 113.45475 A8 142.15132 A9 113.13793 A10 113.45662 A11 37.84864 A12 120.22079 A13 37.84866 A14 119.51043 D1 120.00001 D2 179.99527 D3 59.99528 D4 -60.00471 D5 110.01583 D6 -109.07903 D7 -179.98589 D8 -110.05092 D9 109.04392 D10 -0.03285 D11 -176.10725 D12 0. D13 176.18014 4 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,13) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,15) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,15) 1.3552 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.3552 estimate D2E/DX2 ! ! R14 R(13,14) 1.07 estimate D2E/DX2 ! ! R15 R(15,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,13) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,15) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,15) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,15) 109.4712 estimate D2E/DX2 ! ! A13 A(8,7,9) 119.8865 estimate D2E/DX2 ! ! A14 A(8,7,15) 120.2269 estimate D2E/DX2 ! ! A15 A(9,7,15) 119.8865 estimate D2E/DX2 ! ! A16 A(11,10,12) 119.8865 estimate D2E/DX2 ! ! A17 A(11,10,13) 120.2269 estimate D2E/DX2 ! ! A18 A(12,10,13) 119.8865 estimate D2E/DX2 ! ! A19 A(1,13,10) 109.4712 estimate D2E/DX2 ! ! A20 A(1,13,14) 130.1669 estimate D2E/DX2 ! ! A21 A(10,13,14) 120.2208 estimate D2E/DX2 ! ! A22 A(4,15,7) 109.4712 estimate D2E/DX2 ! ! A23 A(4,15,16) 130.8801 estimate D2E/DX2 ! ! A24 A(7,15,16) 119.5104 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9953 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 59.9953 estimate D2E/DX2 ! ! D3 D(2,1,4,15) -60.0047 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0047 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 179.9953 estimate D2E/DX2 ! ! D6 D(3,1,4,15) 59.9953 estimate D2E/DX2 ! ! D7 D(13,1,4,5) 59.9953 estimate D2E/DX2 ! ! D8 D(13,1,4,6) -60.0047 estimate D2E/DX2 ! ! D9 D(13,1,4,15) 179.9953 estimate D2E/DX2 ! ! D10 D(2,1,13,10) 59.9786 estimate D2E/DX2 ! ! D11 D(2,1,13,14) -124.4241 estimate D2E/DX2 ! ! D12 D(3,1,13,10) -60.0214 estimate D2E/DX2 ! ! D13 D(3,1,13,14) 115.5759 estimate D2E/DX2 ! ! D14 D(4,1,13,10) 179.9786 estimate D2E/DX2 ! ! D15 D(4,1,13,14) -4.4241 estimate D2E/DX2 ! ! D16 D(1,4,15,7) -180.0 estimate D2E/DX2 ! ! D17 D(1,4,15,16) 4.3978 estimate D2E/DX2 ! ! D18 D(5,4,15,7) -60.0 estimate D2E/DX2 ! ! D19 D(5,4,15,16) 124.3978 estimate D2E/DX2 ! ! D20 D(6,4,15,7) 60.0 estimate D2E/DX2 ! ! D21 D(6,4,15,16) -115.6022 estimate D2E/DX2 ! ! D22 D(8,7,15,4) -89.5086 estimate D2E/DX2 ! ! D23 D(8,7,15,16) 86.6716 estimate D2E/DX2 ! ! D24 D(9,7,15,4) 90.4914 estimate D2E/DX2 ! ! D25 D(9,7,15,16) -93.3284 estimate D2E/DX2 ! ! D26 D(11,10,13,1) 89.5054 estimate D2E/DX2 ! ! D27 D(11,10,13,14) -86.6019 estimate D2E/DX2 ! ! D28 D(12,10,13,1) -90.4946 estimate D2E/DX2 ! ! D29 D(12,10,13,14) 93.3981 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 1 0 1.008806 0.000000 -0.356667 4 6 0 -0.725963 -1.257405 -0.513333 5 1 0 -0.726035 -1.257363 -1.583333 6 1 0 -1.734745 -1.257446 -0.156599 7 6 0 -0.638779 -3.621325 -0.451831 8 1 0 -1.431697 -4.056610 0.119753 9 1 0 -0.349270 -4.061201 -1.383278 10 6 0 -0.087391 2.363921 -0.061211 11 1 0 0.705731 2.799331 -0.632415 12 1 0 -0.377324 2.803671 0.870164 13 6 0 -0.725963 1.257405 -0.513333 14 1 0 -1.558379 1.350254 -1.179188 15 6 0 0.000069 -2.514809 -0.000097 16 1 0 0.832170 -2.620893 0.664171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468875 1.070000 0.000000 6 H 2.148263 2.468816 3.024610 1.070000 1.747303 7 C 3.704887 3.979699 3.979647 2.366327 2.622257 8 H 4.303508 4.405543 4.758058 2.955404 3.351753 9 H 4.304510 4.757512 4.403596 2.959726 2.836104 10 C 2.366328 2.622098 2.622416 3.704887 3.979751 11 H 2.955378 3.351497 2.829160 4.303607 4.405788 12 H 2.959752 2.835997 3.359619 4.304411 4.757441 13 C 1.540000 2.148263 2.148263 2.514809 2.732939 14 H 2.375335 3.051324 3.014990 2.817119 2.766911 15 C 2.514809 2.733015 2.732939 1.540000 2.148263 16 H 2.828906 2.779619 2.818224 2.381890 3.055895 6 7 8 9 10 6 H 0.000000 7 C 2.622256 0.000000 8 H 2.829051 1.070000 0.000000 9 H 3.359364 1.070000 1.852234 0.000000 10 C 3.979594 6.023270 6.562250 6.564955 0.000000 11 H 4.758126 6.562404 7.220685 6.981671 1.070000 12 H 4.403352 6.564801 6.981281 7.225321 1.070000 13 C 2.733015 4.879896 5.397926 5.402432 1.355200 14 H 2.806580 5.107966 5.562147 5.548644 2.107415 15 C 2.148263 1.355200 2.107479 2.103938 4.879897 16 H 3.020216 2.100004 2.735466 2.768093 5.120561 11 12 13 14 15 11 H 0.000000 12 H 1.852234 0.000000 13 C 2.107479 2.103938 0.000000 14 H 2.743170 2.776177 1.070000 0.000000 15 C 5.397951 5.402408 3.875581 4.331019 0.000000 16 H 5.574581 5.561583 4.342291 4.988257 1.070000 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652984 -0.408474 -0.006760 2 1 0 0.686894 -1.040853 0.855706 3 1 0 0.688518 -1.009473 -0.891314 4 6 0 -0.652407 0.408456 0.006700 5 1 0 -0.686279 1.040895 -0.855722 6 1 0 -0.687979 1.009394 0.891295 7 6 0 -3.006592 0.169142 0.000094 8 1 0 -3.459889 0.444944 0.929264 9 1 0 -3.461851 0.461953 -0.922891 10 6 0 3.007170 -0.169166 0.000204 11 1 0 3.460613 -0.445349 -0.928781 12 1 0 3.462280 -0.461600 0.923381 13 6 0 1.858426 0.549740 0.011572 14 1 0 1.891378 1.618333 -0.032286 15 6 0 -1.857849 -0.549756 -0.011751 16 1 0 -1.904079 -1.617902 0.030989 --------------------------------------------------------------------- Rotational constants (GHZ): 17.5450083 1.3509081 1.2964166 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 212.3002266552 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) = -231.317835970 A.U. after 19 cycles Convg = 0.7055D-08 -V/T = 1.9993 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 -- -11.17849 -11.17804 -11.17332 -11.17301 -11.15196 Alpha occ. eigenvalues -- -11.15185 -1.09971 -1.04919 -0.96811 -0.84626 Alpha occ. eigenvalues -- -0.77162 -0.75052 -0.64555 -0.61708 -0.59696 Alpha occ. eigenvalues -- -0.58703 -0.57563 -0.57170 -0.50846 -0.50619 Alpha occ. eigenvalues -- -0.47110 -0.23640 -0.23286 Alpha virt. eigenvalues -- 0.06687 0.06996 0.28004 0.29564 0.32646 Alpha virt. eigenvalues -- 0.33158 0.33654 0.34248 0.34938 0.37657 Alpha virt. eigenvalues -- 0.39223 0.40723 0.41668 0.45622 0.52618 Alpha virt. eigenvalues -- 0.53951 0.58829 0.87246 0.94154 0.94637 Alpha virt. eigenvalues -- 0.99033 1.01739 1.01840 1.03974 1.05991 Alpha virt. eigenvalues -- 1.06750 1.07247 1.08516 1.14728 1.18064 Alpha virt. eigenvalues -- 1.19296 1.22571 1.24971 1.27626 1.28470 Alpha virt. eigenvalues -- 1.36842 1.37233 1.38955 1.39075 1.39433 Alpha virt. eigenvalues -- 1.40937 1.41990 1.42163 1.46174 1.51165 Alpha virt. eigenvalues -- 1.80913 1.87051 1.99160 2.02347 2.19013 Alpha virt. eigenvalues -- 2.59107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.599929 0.355927 0.412727 0.127487 -0.028699 -0.056511 2 H 0.355927 0.500659 -0.030758 -0.028679 0.003511 -0.003228 3 H 0.412727 -0.030758 0.502377 -0.056532 -0.003225 0.003504 4 C 0.127487 -0.028679 -0.056532 5.596929 0.356106 0.412758 5 H -0.028699 0.003511 -0.003225 0.356106 0.500845 -0.030875 6 H -0.056511 -0.003228 0.003504 0.412758 -0.030875 0.502570 7 C 0.008697 0.000241 -0.000295 -0.155064 0.020909 -0.024080 8 H -0.000355 -0.000017 0.000007 0.009265 -0.000637 0.002211 9 H 0.000200 0.000003 -0.000012 -0.004246 0.002138 -0.000396 10 C -0.155467 0.020942 -0.024034 0.008700 0.000241 -0.000295 11 H 0.009303 -0.000635 0.002199 -0.000355 -0.000017 0.000007 12 H -0.004276 0.002118 -0.000390 0.000199 0.000003 -0.000012 13 C 0.258082 -0.057635 -0.049357 -0.071616 -0.001652 0.003729 14 H -0.036701 0.002649 -0.000543 0.000917 0.001368 0.000049 15 C -0.071669 -0.001638 0.003719 0.258592 -0.057779 -0.049423 16 H 0.000782 0.001319 0.000058 -0.035416 0.002601 -0.000532 7 8 9 10 11 12 1 C 0.008697 -0.000355 0.000200 -0.155467 0.009303 -0.004276 2 H 0.000241 -0.000017 0.000003 0.020942 -0.000635 0.002118 3 H -0.000295 0.000007 -0.000012 -0.024034 0.002199 -0.000390 4 C -0.155064 0.009265 -0.004246 0.008700 -0.000355 0.000199 5 H 0.020909 -0.000637 0.002138 0.000241 -0.000017 0.000003 6 H -0.024080 0.002211 -0.000396 -0.000295 0.000007 -0.000012 7 C 5.525339 0.354343 0.376660 0.000001 0.000000 0.000000 8 H 0.354343 0.526095 -0.034508 0.000000 0.000000 0.000000 9 H 0.376660 -0.034508 0.504011 0.000000 0.000000 0.000000 10 C 0.000001 0.000000 0.000000 5.522905 0.354477 0.377059 11 H 0.000000 0.000000 0.000000 0.354477 0.525817 -0.034361 12 H 0.000000 0.000000 0.000000 0.377059 -0.034361 0.503057 13 C -0.000166 0.000005 -0.000001 0.407291 -0.069963 -0.077303 14 H -0.000007 0.000000 0.000000 -0.056179 -0.003235 0.005338 15 C 0.405997 -0.069962 -0.077539 -0.000166 0.000005 -0.000001 16 H -0.057758 -0.003235 0.005431 -0.000007 0.000000 0.000000 13 14 15 16 1 C 0.258082 -0.036701 -0.071669 0.000782 2 H -0.057635 0.002649 -0.001638 0.001319 3 H -0.049357 -0.000543 0.003719 0.000058 4 C -0.071616 0.000917 0.258592 -0.035416 5 H -0.001652 0.001368 -0.057779 0.002601 6 H 0.003729 0.000049 -0.049423 -0.000532 7 C -0.000166 -0.000007 0.405997 -0.057758 8 H 0.000005 0.000000 -0.069962 -0.003235 9 H -0.000001 0.000000 -0.077539 0.005431 10 C 0.407291 -0.056179 -0.000166 -0.000007 11 H -0.069963 -0.003235 0.000005 0.000000 12 H -0.077303 0.005338 -0.000001 0.000000 13 C 5.561589 0.378110 0.004104 0.000004 14 H 0.378110 0.469004 0.000002 -0.000001 15 C 0.004104 0.000002 5.564337 0.378658 16 H 0.000004 -0.000001 0.378658 0.467923 Mulliken atomic charges: 1 1 C -0.419456 2 H 0.235222 3 H 0.240557 4 C -0.419046 5 H 0.235162 6 H 0.240525 7 C -0.454818 8 H 0.216788 9 H 0.228260 10 C -0.455468 11 H 0.216759 12 H 0.228570 13 C -0.285219 14 H 0.239228 15 C -0.287237 16 H 0.240175 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.056322 2 H 0.000000 3 H 0.000000 4 C 0.056640 5 H 0.000000 6 H 0.000000 7 C -0.009770 8 H 0.000000 9 H 0.000000 10 C -0.010139 11 H 0.000000 12 H 0.000000 13 C -0.045991 14 H 0.000000 15 C -0.047062 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 927.9468 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0095 Y= 0.0005 Z= -0.0011 Tot= 0.0095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9139 YY= -38.6764 ZZ= -38.8527 XY= -0.5604 XZ= 0.3955 YZ= 0.8546 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7663 YY= 1.4713 ZZ= 1.2950 XY= -0.5604 XZ= 0.3955 YZ= 0.8546 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1512 YYY= -0.0038 ZZZ= 0.0030 XYY= -0.0480 XXY= -0.1177 XXZ= 0.0118 XZZ= 0.0150 YZZ= 0.0010 YYZ= -0.0043 XYZ= -0.0136 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1184.4397 YYYY= -109.6746 ZZZZ= -65.0651 XXXY= -29.7258 XXXZ= 17.4250 YYYX= 11.8162 YYYZ= 2.7841 ZZZX= 0.4949 ZZZY= 1.0659 XXYY= -213.1113 XXZZ= -185.9157 YYZZ= -29.9907 XXYZ= 5.2740 YYXZ= -1.3576 ZZXY= -7.0879 N-N= 2.123002266552D+02 E-N=-9.626451034365D+02 KE= 2.314910445926D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.073796645 -0.007337658 0.006810715 2 1 0.006281878 -0.000566399 0.015265960 3 1 0.005333880 0.004042846 -0.004715901 4 6 0.073981880 0.007413517 -0.006336636 5 1 -0.006226852 0.000482445 -0.015271821 6 1 -0.005326701 -0.004032419 0.004718390 7 6 -0.003647121 -0.034742932 0.002472808 8 1 0.029805382 -0.046610510 0.024490000 9 1 -0.043437407 0.025296012 -0.035087318 10 6 0.003272031 0.034761454 -0.003427891 11 1 -0.029763428 0.046568389 -0.024433768 12 1 0.043288280 -0.025387217 0.035003058 13 6 0.012436755 -0.011744750 0.018104258 14 1 0.025831267 -0.021066469 -0.046033305 15 6 -0.012587472 0.010499870 -0.017925880 16 1 -0.025445727 0.022423823 0.046367330 ------------------------------------------------------------------- Cartesian Forces: Max 0.073981880 RMS 0.027690714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.056624334 RMS 0.023886254 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01065 0.01084 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.15957 0.15957 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22002 0.22003 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.56859645D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.349 Iteration 1 RMS(Cart)= 0.05241742 RMS(Int)= 0.00166905 Iteration 2 RMS(Cart)= 0.00193709 RMS(Int)= 0.00008271 Iteration 3 RMS(Cart)= 0.00000281 RMS(Int)= 0.00008268 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01527 0.00000 0.01005 0.01005 2.03206 R2 2.02201 0.00660 0.00000 0.00435 0.00435 2.02635 R3 2.91018 0.01124 0.00000 0.00886 0.00886 2.91904 R4 2.91018 -0.00014 0.00000 -0.00011 -0.00011 2.91007 R5 2.02201 0.01527 0.00000 0.01006 0.01006 2.03207 R6 2.02201 0.00660 0.00000 0.00434 0.00434 2.02635 R7 2.91018 -0.00042 0.00000 -0.00033 -0.00033 2.90985 R8 2.02201 0.00996 0.00000 0.00656 0.00656 2.02856 R9 2.02201 0.00839 0.00000 0.00553 0.00553 2.02753 R10 2.56096 0.05662 0.00000 0.02835 0.02835 2.58931 R11 2.02201 0.00993 0.00000 0.00654 0.00654 2.02855 R12 2.02201 0.00830 0.00000 0.00547 0.00547 2.02748 R13 2.56096 0.05597 0.00000 0.02802 0.02802 2.58898 R14 2.02201 0.00672 0.00000 0.00443 0.00443 2.02643 R15 2.02201 0.00677 0.00000 0.00446 0.00446 2.02647 A1 1.91063 0.00124 0.00000 -0.00115 -0.00118 1.90946 A2 1.91063 -0.00459 0.00000 -0.00278 -0.00283 1.90780 A3 1.91063 -0.00243 0.00000 -0.00019 -0.00024 1.91039 A4 1.91063 -0.00272 0.00000 -0.00207 -0.00201 1.90862 A5 1.91063 -0.01055 0.00000 -0.01212 -0.01212 1.89851 A6 1.91063 0.01905 0.00000 0.01831 0.01831 1.92894 A7 1.91063 -0.00456 0.00000 -0.00275 -0.00279 1.90784 A8 1.91063 -0.00275 0.00000 -0.00208 -0.00203 1.90860 A9 1.91063 0.01912 0.00000 0.01838 0.01837 1.92900 A10 1.91063 0.00127 0.00000 -0.00112 -0.00115 1.90948 A11 1.91063 -0.00254 0.00000 -0.00032 -0.00037 1.91026 A12 1.91063 -0.01054 0.00000 -0.01210 -0.01210 1.89853 A13 2.09241 -0.01415 0.00000 -0.01557 -0.01557 2.07685 A14 2.09836 0.01119 0.00000 0.01231 0.01231 2.11067 A15 2.09241 0.00296 0.00000 0.00325 0.00325 2.09567 A16 2.09241 -0.01406 0.00000 -0.01547 -0.01547 2.07694 A17 2.09836 0.01132 0.00000 0.01245 0.01245 2.11080 A18 2.09241 0.00275 0.00000 0.00302 0.00302 2.09543 A19 1.91063 0.04532 0.00000 0.04204 0.04201 1.95264 A20 2.27184 -0.04194 0.00000 -0.04208 -0.04212 2.22972 A21 2.09825 -0.00289 0.00000 0.00102 0.00100 2.09925 A22 1.91063 0.04499 0.00000 0.04173 0.04170 1.95234 A23 2.28429 -0.04332 0.00000 -0.04363 -0.04368 2.24061 A24 2.08585 -0.00121 0.00000 0.00284 0.00282 2.08867 D1 3.14151 0.00003 0.00000 0.00005 0.00005 3.14156 D2 1.04712 0.00296 0.00000 0.00438 0.00439 1.05150 D3 -1.04728 0.00584 0.00000 0.00922 0.00923 -1.03805 D4 -1.04728 -0.00292 0.00000 -0.00433 -0.00434 -1.05162 D5 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D6 1.04712 0.00289 0.00000 0.00485 0.00484 1.05196 D7 1.04712 -0.00584 0.00000 -0.00923 -0.00923 1.03788 D8 -1.04728 -0.00292 0.00000 -0.00490 -0.00489 -1.05217 D9 3.14151 -0.00003 0.00000 -0.00005 -0.00005 3.14146 D10 1.04682 -0.00923 0.00000 -0.01676 -0.01666 1.03017 D11 -2.17161 -0.00096 0.00000 -0.00059 -0.00071 -2.17232 D12 -1.04757 -0.00280 0.00000 -0.00782 -0.00774 -1.05531 D13 2.01718 0.00547 0.00000 0.00836 0.00821 2.02539 D14 3.14122 -0.00467 0.00000 -0.00908 -0.00893 3.13229 D15 -0.07722 0.00360 0.00000 0.00710 0.00703 -0.07019 D16 3.14159 0.00459 0.00000 0.00890 0.00875 -3.13284 D17 0.07676 -0.00352 0.00000 -0.00690 -0.00682 0.06993 D18 -1.04720 0.00916 0.00000 0.01659 0.01648 -1.03072 D19 2.17115 0.00105 0.00000 0.00079 0.00091 2.17206 D20 1.04720 0.00271 0.00000 0.00761 0.00753 1.05473 D21 -2.01764 -0.00540 0.00000 -0.00819 -0.00804 -2.02568 D22 -1.56222 -0.05326 0.00000 -0.10226 -0.10245 -1.66467 D23 1.51270 -0.04868 0.00000 -0.09117 -0.09098 1.42172 D24 1.57937 -0.05500 0.00000 -0.10556 -0.10575 1.47362 D25 -1.62889 -0.05042 0.00000 -0.09447 -0.09428 -1.72317 D26 1.56216 0.05341 0.00000 0.10250 0.10268 1.66485 D27 -1.51149 0.04839 0.00000 0.09067 0.09049 -1.42100 D28 -1.57943 0.05514 0.00000 0.10579 0.10597 -1.47346 D29 1.63010 0.05013 0.00000 0.09396 0.09378 1.72388 Item Value Threshold Converged? Maximum Force 0.056624 0.000450 NO RMS Force 0.023886 0.000300 NO Maximum Displacement 0.222147 0.001800 NO RMS Displacement 0.052251 0.001200 NO Predicted change in Energy=-5.220083D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000566 0.002075 0.002642 2 1 0 -0.011457 0.001727 1.077907 3 1 0 1.014369 -0.003448 -0.343343 4 6 0 -0.725100 -1.259758 -0.515904 5 1 0 -0.714260 -1.259425 -1.591173 6 1 0 -1.740007 -1.254259 -0.169844 7 6 0 -0.646127 -3.669973 -0.449809 8 1 0 -1.382969 -4.173899 0.146396 9 1 0 -0.396315 -4.068366 -1.414197 10 6 0 -0.080376 2.412471 -0.063451 11 1 0 0.656473 2.916886 -0.659218 12 1 0 -0.330953 2.810508 0.900852 13 6 0 -0.694462 1.274841 -0.516968 14 1 0 -1.521410 1.340979 -1.196455 15 6 0 -0.031208 -2.532487 0.003460 16 1 0 0.795597 -2.610342 0.681907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075321 0.000000 3 H 1.072301 1.752797 0.000000 4 C 1.544688 2.154267 2.152637 0.000000 5 H 2.154295 3.034538 2.474412 1.075323 0.000000 6 H 2.152622 2.474322 3.030052 1.072299 1.752814 7 C 3.755715 4.027170 4.026411 2.412414 2.667976 8 H 4.401189 4.492728 4.835260 3.060009 3.458393 9 H 4.328111 4.787938 4.433996 2.967037 2.832412 10 C 2.412622 2.668171 2.667109 3.755749 4.027227 11 H 3.060373 3.458596 2.959091 4.401550 4.493220 12 H 2.967024 2.832433 3.358014 4.327772 4.787636 13 C 1.539941 2.151962 2.141091 2.534785 2.752601 14 H 2.354455 3.040769 2.994237 2.803764 2.751252 15 C 2.534748 2.752647 2.758540 1.539826 2.151767 16 H 2.814249 2.762436 2.809785 2.360370 3.044920 6 7 8 9 10 6 H 0.000000 7 C 2.666576 0.000000 8 H 2.958342 1.073470 0.000000 9 H 3.357547 1.072925 1.849345 0.000000 10 C 4.026239 6.120904 6.717221 6.627637 0.000000 11 H 4.835396 6.717688 7.422101 7.104372 1.073462 12 H 4.433300 6.627235 7.103371 7.258280 1.072895 13 C 2.758624 4.945506 5.531986 5.426212 1.370029 14 H 2.799459 5.141326 5.677701 5.529399 2.123292 15 C 2.141003 1.370202 2.131178 2.121787 4.945655 16 H 2.998955 2.117113 2.734526 2.817826 5.152818 11 12 13 14 15 11 H 0.000000 12 H 1.849363 0.000000 13 C 2.131097 2.121467 0.000000 14 H 2.741402 2.824075 1.072343 0.000000 15 C 5.532424 5.426117 3.899551 4.320212 0.000000 16 H 5.689307 5.540998 4.330383 4.950727 1.072361 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656645 0.406506 -0.022439 2 1 0 -0.688258 1.077487 0.817264 3 1 0 -0.693337 0.972616 -0.932386 4 6 0 0.656195 -0.406212 0.022310 5 1 0 0.687825 -1.077233 -0.817362 6 1 0 0.692906 -0.972250 0.932298 7 6 0 3.055960 -0.160430 0.000872 8 1 0 3.579180 -0.323299 0.923938 9 1 0 3.469841 -0.553053 -0.907819 10 6 0 -3.056548 0.160069 -0.000467 11 1 0 -3.580270 0.323192 -0.923194 12 1 0 -3.470031 0.552068 0.908638 13 6 0 -1.875386 -0.533572 0.025962 14 1 0 -1.877935 -1.605909 0.023331 15 6 0 1.874906 0.533707 -0.026277 16 1 0 1.889190 1.605971 -0.024472 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9403339 1.3140130 1.2641817 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 210.6680914314 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) = -231.369285449 A.U. after 17 cycles Convg = 0.7622D-08 -V/T = 2.0004 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.065890927 -0.006459116 0.008450018 2 1 0.006153892 -0.000671913 0.011156589 3 1 0.004045245 0.003752864 -0.003326747 4 6 0.066073767 0.006580431 -0.008036557 5 1 -0.006111848 0.000608195 -0.011158274 6 1 -0.004035158 -0.003740438 0.003325419 7 6 0.006655975 -0.013088776 0.007183494 8 1 0.034330557 -0.039541214 0.019615422 9 1 -0.043286242 0.024420069 -0.027487153 10 6 -0.006887244 0.013163048 -0.007921475 11 1 -0.034306450 0.039499233 -0.019578286 12 1 0.043193596 -0.024453217 0.027461524 13 6 0.021367930 0.004877655 0.022149718 14 1 0.026911746 -0.017549143 -0.042003082 15 6 -0.021564172 -0.006166623 -0.022034308 16 1 -0.026650667 0.018768945 0.042203700 ------------------------------------------------------------------- Cartesian Forces: Max 0.066073767 RMS 0.025073750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.051637090 RMS 0.019968620 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.86D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41422. Iteration 1 RMS(Cart)= 0.07326881 RMS(Int)= 0.00326814 Iteration 2 RMS(Cart)= 0.00384288 RMS(Int)= 0.00026217 Iteration 3 RMS(Cart)= 0.00001133 RMS(Int)= 0.00026200 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03206 0.01109 0.01422 0.00000 0.01422 2.04628 R2 2.02635 0.00488 0.00615 0.00000 0.00615 2.03250 R3 2.91904 0.00618 0.01253 0.00000 0.01253 2.93157 R4 2.91007 -0.00310 -0.00016 0.00000 -0.00016 2.90991 R5 2.03207 0.01110 0.01423 0.00000 0.01423 2.04629 R6 2.02635 0.00487 0.00614 0.00000 0.00614 2.03249 R7 2.90985 -0.00329 -0.00047 0.00000 -0.00047 2.90938 R8 2.02856 0.00589 0.00927 0.00000 0.00927 2.03784 R9 2.02753 0.00556 0.00782 0.00000 0.00782 2.03535 R10 2.58931 0.02468 0.04009 0.00000 0.04009 2.62940 R11 2.02855 0.00588 0.00925 0.00000 0.00925 2.03780 R12 2.02748 0.00552 0.00774 0.00000 0.00774 2.03521 R13 2.58898 0.02431 0.03963 0.00000 0.03963 2.62861 R14 2.02643 0.00478 0.00626 0.00000 0.00626 2.03270 R15 2.02647 0.00479 0.00631 0.00000 0.00631 2.03278 A1 1.90946 0.00027 -0.00166 0.00000 -0.00176 1.90770 A2 1.90780 -0.00339 -0.00400 0.00000 -0.00416 1.90364 A3 1.91039 -0.00103 -0.00034 0.00000 -0.00050 1.90989 A4 1.90862 -0.00102 -0.00285 0.00000 -0.00268 1.90594 A5 1.89851 -0.00852 -0.01715 0.00000 -0.01715 1.88136 A6 1.92894 0.01361 0.02589 0.00000 0.02586 1.95480 A7 1.90784 -0.00338 -0.00395 0.00000 -0.00411 1.90373 A8 1.90860 -0.00104 -0.00287 0.00000 -0.00270 1.90590 A9 1.92900 0.01368 0.02598 0.00000 0.02596 1.95496 A10 1.90948 0.00029 -0.00162 0.00000 -0.00172 1.90776 A11 1.91026 -0.00111 -0.00052 0.00000 -0.00069 1.90957 A12 1.89853 -0.00852 -0.01712 0.00000 -0.01712 1.88141 A13 2.07685 -0.01049 -0.02202 0.00000 -0.02202 2.05482 A14 2.11067 0.00819 0.01741 0.00000 0.01741 2.12807 A15 2.09567 0.00230 0.00460 0.00000 0.00459 2.10026 A16 2.07694 -0.01045 -0.02188 0.00000 -0.02189 2.05506 A17 2.11080 0.00828 0.01760 0.00000 0.01760 2.12840 A18 2.09543 0.00216 0.00427 0.00000 0.00426 2.09970 A19 1.95264 0.03755 0.05941 0.00000 0.05930 2.01194 A20 2.22972 -0.03483 -0.05957 0.00000 -0.05971 2.17001 A21 2.09925 -0.00238 0.00141 0.00000 0.00133 2.10057 A22 1.95234 0.03741 0.05898 0.00000 0.05888 2.01121 A23 2.24061 -0.03608 -0.06177 0.00000 -0.06190 2.17871 A24 2.08867 -0.00100 0.00399 0.00000 0.00391 2.09258 D1 3.14156 0.00002 0.00007 0.00000 0.00006 -3.14156 D2 1.05150 0.00234 0.00621 0.00000 0.00624 1.05774 D3 -1.03805 0.00506 0.01305 0.00000 0.01306 -1.02499 D4 -1.05162 -0.00232 -0.00614 0.00000 -0.00617 -1.05779 D5 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D6 1.05196 0.00272 0.00685 0.00000 0.00683 1.05878 D7 1.03788 -0.00506 -0.01306 0.00000 -0.01307 1.02481 D8 -1.05217 -0.00274 -0.00692 0.00000 -0.00690 -1.05907 D9 3.14146 -0.00003 -0.00007 0.00000 -0.00007 3.14138 D10 1.03017 -0.00794 -0.02355 0.00000 -0.02321 1.00696 D11 -2.17232 -0.00109 -0.00100 0.00000 -0.00137 -2.17368 D12 -1.05531 -0.00255 -0.01095 0.00000 -0.01071 -1.06602 D13 2.02539 0.00429 0.01161 0.00000 0.01113 2.03652 D14 3.13229 -0.00423 -0.01262 0.00000 -0.01213 3.12016 D15 -0.07019 0.00261 0.00994 0.00000 0.00971 -0.06048 D16 -3.13284 0.00418 0.01237 0.00000 0.01187 -3.12098 D17 0.06993 -0.00255 -0.00965 0.00000 -0.00941 0.06052 D18 -1.03072 0.00789 0.02331 0.00000 0.02294 -1.00778 D19 2.17206 0.00116 0.00128 0.00000 0.00167 2.17373 D20 1.05473 0.00249 0.01065 0.00000 0.01040 1.06513 D21 -2.02568 -0.00424 -0.01137 0.00000 -0.01087 -2.03655 D22 -1.66467 -0.04999 -0.14489 0.00000 -0.14548 -1.81015 D23 1.42172 -0.04546 -0.12867 0.00000 -0.12807 1.29365 D24 1.47362 -0.05152 -0.14956 0.00000 -0.15015 1.32347 D25 -1.72317 -0.04700 -0.13333 0.00000 -0.13274 -1.85591 D26 1.66485 0.05009 0.14522 0.00000 0.14578 1.81063 D27 -1.42100 0.04525 0.12797 0.00000 0.12741 -1.29359 D28 -1.47346 0.05164 0.14987 0.00000 0.15043 -1.32302 D29 1.72388 0.04680 0.13262 0.00000 0.13206 1.85594 Item Value Threshold Converged? Maximum Force 0.051637 0.000450 NO RMS Force 0.019969 0.000300 NO Maximum Displacement 0.296808 0.001800 NO RMS Displacement 0.073004 0.001200 NO Predicted change in Energy=-6.167338D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001936 0.004918 0.007376 2 1 0 -0.030220 0.003222 1.089851 3 1 0 1.022006 -0.007867 -0.321553 4 6 0 -0.723302 -1.262981 -0.520502 5 1 0 -0.695042 -1.261384 -1.602983 6 1 0 -1.747212 -1.250195 -0.191486 7 6 0 -0.655665 -3.737432 -0.447180 8 1 0 -1.304451 -4.330767 0.177264 9 1 0 -0.470620 -4.084194 -1.449964 10 6 0 -0.071298 2.479774 -0.066407 11 1 0 0.577164 3.073950 -0.690351 12 1 0 -0.257519 2.825958 0.936280 13 6 0 -0.649462 1.298691 -0.519899 14 1 0 -1.467129 1.326904 -1.218227 15 6 0 -0.075875 -2.556660 0.006319 16 1 0 0.741790 -2.594406 0.704265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082846 0.000000 3 H 1.075554 1.760501 0.000000 4 C 1.551319 2.162607 2.158933 0.000000 5 H 2.162677 3.048372 2.482262 1.082851 0.000000 6 H 2.158898 2.482124 3.037904 1.075550 1.760542 7 C 3.826116 4.092205 4.091457 2.476461 2.732808 8 H 4.530294 4.608680 4.934438 3.199362 3.600245 9 H 4.366273 4.832347 4.485274 2.981105 2.835848 10 C 2.476927 2.733484 2.729244 3.826164 4.092235 11 H 3.200179 3.601029 3.135522 4.530898 4.609396 12 H 2.981015 2.836034 3.354086 4.365614 4.831733 13 C 1.539857 2.157081 2.130785 2.562737 2.780132 14 H 2.323046 3.023916 2.963349 2.783452 2.728258 15 C 2.562644 2.780130 2.794492 1.539580 2.156608 16 H 2.792001 2.737215 2.796606 2.327926 3.027347 6 7 8 9 10 6 H 0.000000 7 C 2.728223 0.000000 8 H 3.133997 1.078378 0.000000 9 H 3.353357 1.077061 1.844978 0.000000 10 C 4.091088 6.256207 6.925569 6.720071 0.000000 11 H 4.934553 6.926321 7.689152 7.274193 1.078357 12 H 4.483978 6.719417 7.272611 7.313670 1.076988 13 C 2.794589 5.036652 5.710153 5.465570 1.391001 14 H 2.788204 5.186568 5.829502 5.506969 2.145726 15 C 2.130574 1.391417 2.164735 2.147078 5.036961 16 H 2.967222 2.141312 2.734919 2.886193 5.196379 11 12 13 14 15 11 H 0.000000 12 H 1.845027 0.000000 13 C 2.164534 2.146304 0.000000 14 H 2.740430 2.890021 1.075657 0.000000 15 C 5.711005 5.465381 3.933146 4.303158 0.000000 16 H 5.839719 5.516593 4.311655 4.894075 1.075700 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661501 0.403222 -0.044211 2 1 0 -0.689161 1.127062 0.760678 3 1 0 -0.699514 0.918710 -0.987420 4 6 0 0.661215 -0.402532 0.043951 5 1 0 0.688975 -1.126387 -0.760927 6 1 0 0.699222 -0.917937 0.987201 7 6 0 3.124292 -0.148871 0.001921 8 1 0 3.736605 -0.151965 0.889593 9 1 0 3.488164 -0.682774 -0.859825 10 6 0 -3.124868 0.147970 -0.001321 11 1 0 -3.738017 0.151122 -0.888391 12 1 0 -3.488092 0.680993 0.861152 13 6 0 -1.899332 -0.508451 0.044031 14 1 0 -1.859407 -1.581894 0.100264 15 6 0 1.898970 0.508751 -0.044551 16 1 0 1.868569 1.582526 -0.101247 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5598882 1.2655576 1.2209184 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 208.4731014407 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) = -231.430819223 A.U. after 14 cycles Convg = 0.4061D-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 -0.053371879 -0.004671974 0.012199012 2 1 0.006110495 -0.001012406 0.005585716 3 1 0.002535164 0.002867590 -0.001463869 4 6 0.053538579 0.004842065 -0.011880170 5 1 -0.006088184 0.000980605 -0.005585518 6 1 -0.002523460 -0.002851043 0.001457045 7 6 0.017266533 0.015311234 0.012319607 8 1 0.038262559 -0.028776989 0.013231232 9 1 -0.041689252 0.022615654 -0.017336437 10 6 -0.017311740 -0.015177932 -0.012763169 11 1 -0.038257568 0.028724764 -0.013221806 12 1 0.041675932 -0.022570495 0.017381098 13 6 0.027702616 0.026054369 0.025591085 14 1 0.027965972 -0.012258888 -0.036421648 15 6 -0.027974891 -0.027326578 -0.025547458 16 1 -0.027840876 0.013250022 0.036455279 ------------------------------------------------------------------- Cartesian Forces: Max 0.053538579 RMS 0.023474554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046218892 RMS 0.016596986 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 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00003. Iteration 1 RMS(Cart)= 0.07218639 RMS(Int)= 0.00317380 Iteration 2 RMS(Cart)= 0.00379287 RMS(Int)= 0.00027085 Iteration 3 RMS(Cart)= 0.00001140 RMS(Int)= 0.00027068 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04628 0.00543 0.01422 0.00000 0.01422 2.06050 R2 2.03250 0.00283 0.00615 0.00000 0.00615 2.03865 R3 2.93157 -0.00083 0.01253 0.00000 0.01253 2.94410 R4 2.90991 -0.00690 -0.00016 0.00000 -0.00016 2.90975 R5 2.04629 0.00543 0.01423 0.00000 0.01423 2.06052 R6 2.03249 0.00281 0.00614 0.00000 0.00614 2.03864 R7 2.90938 -0.00697 -0.00047 0.00000 -0.00047 2.90892 R8 2.03784 0.00048 0.00927 0.00000 0.00927 2.04711 R9 2.03535 0.00170 0.00782 0.00000 0.00782 2.04317 R10 2.62940 -0.01621 0.04009 0.00000 0.04009 2.66949 R11 2.03780 0.00047 0.00925 0.00000 0.00925 2.04705 R12 2.03521 0.00172 0.00774 0.00000 0.00774 2.04295 R13 2.62861 -0.01624 0.03963 0.00000 0.03963 2.66824 R14 2.03270 0.00207 0.00626 0.00000 0.00626 2.03896 R15 2.03278 0.00203 0.00631 0.00000 0.00631 2.03909 A1 1.90770 -0.00117 -0.00176 0.00000 -0.00187 1.90583 A2 1.90364 -0.00146 -0.00416 0.00000 -0.00434 1.89930 A3 1.90989 0.00134 -0.00050 0.00000 -0.00070 1.90919 A4 1.90594 0.00113 -0.00268 0.00000 -0.00247 1.90347 A5 1.88136 -0.00506 -0.01715 0.00000 -0.01714 1.86422 A6 1.95480 0.00509 0.02586 0.00000 0.02583 1.98063 A7 1.90373 -0.00146 -0.00411 0.00000 -0.00429 1.89945 A8 1.90590 0.00112 -0.00270 0.00000 -0.00250 1.90340 A9 1.95496 0.00513 0.02596 0.00000 0.02593 1.98089 A10 1.90776 -0.00116 -0.00172 0.00000 -0.00183 1.90593 A11 1.90957 0.00129 -0.00069 0.00000 -0.00089 1.90868 A12 1.88141 -0.00505 -0.01712 0.00000 -0.01712 1.86430 A13 2.05482 -0.00547 -0.02202 0.00000 -0.02203 2.03280 A14 2.12807 0.00392 0.01741 0.00000 0.01740 2.14548 A15 2.10026 0.00154 0.00459 0.00000 0.00459 2.10485 A16 2.05506 -0.00547 -0.02189 0.00000 -0.02189 2.03316 A17 2.12840 0.00396 0.01760 0.00000 0.01759 2.14600 A18 2.09970 0.00150 0.00426 0.00000 0.00426 2.10396 A19 2.01194 0.02530 0.05930 0.00000 0.05917 2.07111 A20 2.17001 -0.02384 -0.05971 0.00000 -0.05986 2.11015 A21 2.10057 -0.00130 0.00133 0.00000 0.00121 2.10178 A22 2.01121 0.02538 0.05888 0.00000 0.05876 2.06997 A23 2.17871 -0.02488 -0.06191 0.00000 -0.06204 2.11667 A24 2.09258 -0.00034 0.00391 0.00000 0.00380 2.09639 D1 -3.14156 0.00001 0.00006 0.00000 0.00006 -3.14150 D2 1.05774 0.00162 0.00624 0.00000 0.00627 1.06401 D3 -1.02499 0.00397 0.01306 0.00000 0.01307 -1.01192 D4 -1.05779 -0.00160 -0.00617 0.00000 -0.00621 -1.06400 D5 3.14151 0.00001 0.00000 0.00000 0.00000 3.14152 D6 1.05878 0.00236 0.00683 0.00000 0.00680 1.06558 D7 1.02481 -0.00398 -0.01307 0.00000 -0.01308 1.01173 D8 -1.05907 -0.00237 -0.00690 0.00000 -0.00687 -1.06594 D9 3.14138 -0.00002 -0.00007 0.00000 -0.00007 3.14131 D10 1.00696 -0.00592 -0.02321 0.00000 -0.02285 0.98411 D11 -2.17368 -0.00110 -0.00137 0.00000 -0.00175 -2.17543 D12 -1.06602 -0.00234 -0.01071 0.00000 -0.01048 -1.07651 D13 2.03652 0.00248 0.01113 0.00000 0.01061 2.04713 D14 3.12016 -0.00351 -0.01213 0.00000 -0.01160 3.10856 D15 -0.06048 0.00130 0.00971 0.00000 0.00949 -0.05098 D16 -3.12098 0.00349 0.01187 0.00000 0.01132 -3.10966 D17 0.06052 -0.00127 -0.00941 0.00000 -0.00917 0.05135 D18 -1.00778 0.00589 0.02294 0.00000 0.02256 -0.98522 D19 2.17373 0.00113 0.00167 0.00000 0.00207 2.17579 D20 1.06513 0.00231 0.01040 0.00000 0.01016 1.07529 D21 -2.03655 -0.00245 -0.01087 0.00000 -0.01033 -2.04688 D22 -1.81015 -0.04471 -0.14549 0.00000 -0.14608 -1.95624 D23 1.29365 -0.04085 -0.12808 0.00000 -0.12748 1.16617 D24 1.32347 -0.04614 -0.15015 0.00000 -0.15075 1.17272 D25 -1.85591 -0.04228 -0.13274 0.00000 -0.13215 -1.98806 D26 1.81063 0.04475 0.14579 0.00000 0.14635 1.95698 D27 -1.29359 0.04073 0.12741 0.00000 0.12685 -1.16675 D28 -1.32302 0.04622 0.15044 0.00000 0.15100 -1.17202 D29 1.85594 0.04219 0.13206 0.00000 0.13150 1.98743 Item Value Threshold Converged? Maximum Force 0.046219 0.000450 NO RMS Force 0.016597 0.000300 NO Maximum Displacement 0.274205 0.001800 NO RMS Displacement 0.072044 0.001200 NO Predicted change in Energy=-4.828156D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004003 0.007656 0.013244 2 1 0 -0.051913 0.003572 1.102554 3 1 0 1.029217 -0.011721 -0.296447 4 6 0 -0.720805 -1.266086 -0.526185 5 1 0 -0.672894 -1.262188 -1.615503 6 1 0 -1.753987 -1.246683 -0.216397 7 6 0 -0.664244 -3.803242 -0.444958 8 1 0 -1.216402 -4.475870 0.200179 9 1 0 -0.552694 -4.107875 -1.476338 10 6 0 -0.063164 2.545407 -0.068983 11 1 0 0.488310 3.219036 -0.713604 12 1 0 -0.176231 2.849374 0.962307 13 6 0 -0.604163 1.321612 -0.519887 14 1 0 -1.410765 1.311821 -1.236458 15 6 0 -0.120826 -2.579880 0.006279 16 1 0 0.685793 -2.577404 0.722997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090371 0.000000 3 H 1.078808 1.768129 0.000000 4 C 1.557950 2.170769 2.165361 0.000000 5 H 2.170884 3.061961 2.490133 1.090379 0.000000 6 H 2.165305 2.489945 3.045942 1.078800 1.768192 7 C 3.894716 4.154705 4.155178 2.539086 2.797715 8 H 4.648318 4.715476 5.021760 3.328053 3.730932 9 H 4.411067 4.879084 4.546764 3.001136 2.851622 10 C 2.539772 2.798849 2.789971 3.894741 4.154670 11 H 3.329211 3.732223 3.302180 4.649022 4.716269 12 H 3.000957 2.851967 3.350138 4.410122 4.878189 13 C 1.539773 2.162065 2.120291 2.590333 2.807334 14 H 2.289450 3.004825 2.930682 2.761546 2.704376 15 C 2.590181 2.807275 2.830138 1.539333 2.161312 16 H 2.768050 2.711035 2.782074 2.293148 3.007392 6 7 8 9 10 6 H 0.000000 7 C 2.788508 0.000000 8 H 3.300028 1.083286 0.000000 9 H 3.349175 1.081198 1.840282 0.000000 10 C 4.154583 6.388114 7.120445 6.818097 0.000000 11 H 5.021729 7.121302 7.934269 7.439696 1.083253 12 H 4.544924 6.817320 7.437875 7.381871 1.081082 13 C 2.830254 5.125754 5.874021 5.513327 1.411974 14 H 2.775656 5.229497 5.966495 5.492443 2.168125 15 C 2.119957 1.412633 2.198332 2.172425 5.126164 16 H 2.933566 2.165501 2.737857 2.951824 5.237496 11 12 13 14 15 11 H 0.000000 12 H 1.840365 0.000000 13 C 2.198009 2.171193 0.000000 14 H 2.741776 2.953424 1.078970 0.000000 15 C 5.875092 5.513062 3.966372 4.284119 0.000000 16 H 5.975077 5.500025 4.290812 4.833331 1.079039 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666038 0.399757 -0.062789 2 1 0 -0.688988 1.168986 0.709654 3 1 0 -0.705088 0.869987 -1.032936 4 6 0 0.665901 -0.398666 0.062370 5 1 0 0.689038 -1.167889 -0.710086 6 1 0 0.704920 -0.868802 1.032555 7 6 0 3.190843 -0.137890 0.002152 8 1 0 3.879731 0.007475 0.825444 9 1 0 3.516017 -0.801770 -0.786844 10 6 0 -3.191377 0.136454 -0.001318 11 1 0 -3.881234 -0.009058 -0.823729 12 1 0 -3.515786 0.799287 0.788713 13 6 0 -1.923099 -0.481500 0.055901 14 1 0 -1.841252 -1.551930 0.163870 15 6 0 1.922831 0.481967 -0.056634 16 1 0 1.848276 1.552986 -0.164729 --------------------------------------------------------------------- Rotational constants (GHZ): 19.2428132 1.2210836 1.1803120 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 206.3992464095 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) = -231.479130222 A.U. after 14 cycles Convg = 0.3100D-08 -V/T = 2.0032 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.040076355 -0.002954597 0.017337850 2 1 0.006226354 -0.001394344 0.000263304 3 1 0.001256549 0.001571390 0.000303090 4 6 0.040212439 0.003163339 -0.017127074 5 1 -0.006224016 0.001397865 -0.000264529 6 1 -0.001245323 -0.001550337 -0.000315227 7 6 0.023950882 0.040406006 0.015756923 8 1 0.039580000 -0.017646581 0.007733543 9 1 -0.038584605 0.020599607 -0.008148870 10 6 -0.023827717 -0.040238181 -0.015918700 11 1 -0.039583155 0.017579885 -0.007749282 12 1 0.038647520 -0.020479699 0.008248185 13 6 0.028302495 0.044558017 0.026709304 14 1 0.028387651 -0.006634080 -0.031107446 15 6 -0.028669676 -0.045737551 -0.026726762 16 1 -0.028353043 0.007359262 0.031005690 ------------------------------------------------------------------- Cartesian Forces: Max 0.045737551 RMS 0.023900709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052046591 RMS 0.016413619 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 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00003. Iteration 1 RMS(Cart)= 0.07117027 RMS(Int)= 0.00307743 Iteration 2 RMS(Cart)= 0.00372734 RMS(Int)= 0.00023311 Iteration 3 RMS(Cart)= 0.00001138 RMS(Int)= 0.00023292 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06050 -0.00001 0.01422 0.00000 0.01422 2.07472 R2 2.03865 0.00109 0.00615 0.00000 0.00615 2.04480 R3 2.94410 -0.00750 0.01253 0.00000 0.01253 2.95663 R4 2.90975 -0.01003 -0.00016 0.00000 -0.00016 2.90959 R5 2.06052 0.00000 0.01423 0.00000 0.01423 2.07474 R6 2.03864 0.00107 0.00614 0.00000 0.00614 2.04478 R7 2.90892 -0.00997 -0.00047 0.00000 -0.00047 2.90845 R8 2.04711 -0.00461 0.00927 0.00000 0.00927 2.05639 R9 2.04317 -0.00201 0.00782 0.00000 0.00782 2.05099 R10 2.66949 -0.05205 0.04009 0.00000 0.04009 2.70958 R11 2.04705 -0.00461 0.00925 0.00000 0.00925 2.05630 R12 2.04295 -0.00193 0.00774 0.00000 0.00774 2.05068 R13 2.66824 -0.05180 0.03963 0.00000 0.03963 2.70788 R14 2.03896 -0.00050 0.00626 0.00000 0.00626 2.04522 R15 2.03909 -0.00058 0.00631 0.00000 0.00631 2.04540 A1 1.90583 -0.00259 -0.00187 0.00000 -0.00198 1.90386 A2 1.89930 0.00069 -0.00434 0.00000 -0.00453 1.89477 A3 1.90919 0.00389 -0.00070 0.00000 -0.00090 1.90829 A4 1.90347 0.00291 -0.00247 0.00000 -0.00227 1.90120 A5 1.86422 -0.00116 -0.01714 0.00000 -0.01713 1.84709 A6 1.98063 -0.00381 0.02583 0.00000 0.02580 2.00643 A7 1.89945 0.00067 -0.00429 0.00000 -0.00447 1.89498 A8 1.90340 0.00290 -0.00250 0.00000 -0.00230 1.90111 A9 1.98089 -0.00379 0.02593 0.00000 0.02589 2.00678 A10 1.90593 -0.00259 -0.00183 0.00000 -0.00194 1.90399 A11 1.90868 0.00388 -0.00089 0.00000 -0.00109 1.90759 A12 1.86430 -0.00114 -0.01712 0.00000 -0.01711 1.84719 A13 2.03280 -0.00058 -0.02203 0.00000 -0.02203 2.01076 A14 2.14548 -0.00035 0.01740 0.00000 0.01740 2.16287 A15 2.10485 0.00092 0.00459 0.00000 0.00458 2.10943 A16 2.03316 -0.00062 -0.02189 0.00000 -0.02190 2.01127 A17 2.14600 -0.00037 0.01760 0.00000 0.01759 2.16359 A18 2.10396 0.00098 0.00426 0.00000 0.00425 2.10821 A19 2.07111 0.01274 0.05917 0.00000 0.05904 2.13016 A20 2.11015 -0.01234 -0.05986 0.00000 -0.05998 2.05017 A21 2.10178 -0.00036 0.00121 0.00000 0.00108 2.10285 A22 2.06997 0.01299 0.05876 0.00000 0.05864 2.12861 A23 2.11667 -0.01315 -0.06204 0.00000 -0.06216 2.05450 A24 2.09639 0.00021 0.00380 0.00000 0.00368 2.10007 D1 -3.14150 0.00000 0.00006 0.00000 0.00006 -3.14144 D2 1.06401 0.00105 0.00627 0.00000 0.00631 1.07033 D3 -1.01192 0.00291 0.01307 0.00000 0.01309 -0.99883 D4 -1.06400 -0.00104 -0.00621 0.00000 -0.00625 -1.07025 D5 3.14152 0.00001 0.00000 0.00000 0.00000 3.14152 D6 1.06558 0.00187 0.00680 0.00000 0.00678 1.07236 D7 1.01173 -0.00292 -0.01308 0.00000 -0.01310 0.99863 D8 -1.06594 -0.00187 -0.00687 0.00000 -0.00685 -1.07279 D9 3.14131 -0.00001 -0.00007 0.00000 -0.00007 3.14124 D10 0.98411 -0.00386 -0.02285 0.00000 -0.02254 0.96158 D11 -2.17543 -0.00096 -0.00175 0.00000 -0.00208 -2.17751 D12 -1.07651 -0.00220 -0.01048 0.00000 -0.01031 -1.08681 D13 2.04713 0.00070 0.01061 0.00000 0.01015 2.05728 D14 3.10856 -0.00275 -0.01160 0.00000 -0.01113 3.09743 D15 -0.05098 0.00015 0.00949 0.00000 0.00933 -0.04166 D16 -3.10966 0.00276 0.01132 0.00000 0.01083 -3.09883 D17 0.05135 -0.00014 -0.00917 0.00000 -0.00898 0.04237 D18 -0.98522 0.00386 0.02256 0.00000 0.02223 -0.96299 D19 2.17579 0.00097 0.00207 0.00000 0.00241 2.17820 D20 1.07529 0.00220 0.01016 0.00000 0.00997 1.08526 D21 -2.04688 -0.00069 -0.01033 0.00000 -0.00985 -2.05673 D22 -1.95624 -0.03897 -0.14609 0.00000 -0.14658 -2.10282 D23 1.16617 -0.03626 -0.12748 0.00000 -0.12699 1.03918 D24 1.17272 -0.04043 -0.15075 0.00000 -0.15125 1.02147 D25 -1.98806 -0.03772 -0.13215 0.00000 -0.13166 -2.11972 D26 1.95698 0.03896 0.14635 0.00000 0.14682 2.10380 D27 -1.16675 0.03620 0.12685 0.00000 0.12638 -1.04037 D28 -1.17202 0.04049 0.15100 0.00000 0.15147 -1.02055 D29 1.98743 0.03773 0.13150 0.00000 0.13103 2.11847 Item Value Threshold Converged? Maximum Force 0.052047 0.000450 NO RMS Force 0.016414 0.000300 NO Maximum Displacement 0.250158 0.001800 NO RMS Displacement 0.071168 0.001200 NO Predicted change in Energy=-3.520007D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006784 0.010288 0.020190 2 1 0 -0.076435 0.002742 1.115848 3 1 0 1.035834 -0.015011 -0.268194 4 6 0 -0.717598 -1.269069 -0.532893 5 1 0 -0.647923 -1.261802 -1.628563 6 1 0 -1.760174 -1.243718 -0.244402 7 6 0 -0.671971 -3.867315 -0.443252 8 1 0 -1.120953 -4.608247 0.215231 9 1 0 -0.640964 -4.140338 -1.493227 10 6 0 -0.055860 2.609282 -0.071068 11 1 0 0.392079 3.351189 -0.729089 12 1 0 -0.088674 2.881688 0.978848 13 6 0 -0.558805 1.343623 -0.516592 14 1 0 -1.352610 1.295859 -1.250711 15 6 0 -0.165828 -2.602167 0.003007 16 1 0 0.627894 -2.559474 0.737667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097896 0.000000 3 H 1.082062 1.775678 0.000000 4 C 1.564581 2.178747 2.171923 0.000000 5 H 2.178912 3.075299 2.498024 1.097907 0.000000 6 H 2.171847 2.497784 3.054169 1.082052 1.775762 7 C 3.961446 4.214593 4.217521 2.600192 2.862558 8 H 4.755027 4.812832 5.097376 3.445649 3.849939 9 H 4.463218 4.928598 4.618515 3.028580 2.881724 10 C 2.601058 2.864130 2.849135 3.961412 4.214453 11 H 3.447046 3.851674 3.458056 4.755698 4.813558 12 H 3.028311 2.882230 3.348209 4.462028 4.927460 13 C 1.539690 2.166911 2.109612 2.617564 2.834195 14 H 2.253692 2.983517 2.896271 2.738130 2.679736 15 C 2.617349 2.834072 2.865470 1.539087 2.165875 16 H 2.742492 2.684036 2.766308 2.256061 2.985080 6 7 8 9 10 6 H 0.000000 7 C 2.847277 0.000000 8 H 3.455420 1.088194 0.000000 9 H 3.347029 1.085335 1.835255 0.000000 10 C 4.216674 6.516473 7.301309 6.922590 0.000000 11 H 5.097086 7.302103 8.156815 7.600925 1.088148 12 H 4.616192 6.921824 7.599200 7.464920 1.085176 13 C 2.865608 5.212683 6.022984 5.570852 1.432947 14 H 2.761922 5.270068 6.087784 5.487940 2.190479 15 C 2.109155 1.433850 2.231963 2.197826 5.213136 16 H 2.898024 2.189673 2.743880 3.014303 5.276135 11 12 13 14 15 11 H 0.000000 12 H 1.835376 0.000000 13 C 2.231514 2.196135 0.000000 14 H 2.745982 3.013855 1.082284 0.000000 15 C 6.024092 5.570538 3.999210 4.263199 0.000000 16 H 6.094499 5.493440 4.267972 4.768609 1.082378 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670319 0.396857 -0.076130 2 1 0 -0.687851 1.200590 0.671587 3 1 0 -0.710239 0.833176 -1.065519 4 6 0 0.670316 -0.395359 0.075541 5 1 0 0.688125 -1.199067 -0.672213 6 1 0 0.710179 -0.831573 1.064967 7 6 0 3.255563 -0.127107 0.001135 8 1 0 4.007856 0.147362 0.737945 9 1 0 3.554329 -0.901518 -0.698134 10 6 0 -3.256026 0.125131 -0.000056 11 1 0 -4.009230 -0.149701 -0.735731 12 1 0 -3.554048 0.898397 0.700550 13 6 0 -1.946549 -0.453701 0.059624 14 1 0 -1.823262 -1.518902 0.206209 15 6 0 1.946353 0.454344 -0.060569 16 1 0 1.828113 1.520242 -0.206934 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9787532 1.1801658 1.1423199 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 204.4356710856 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) = -231.514485488 A.U. after 13 cycles Convg = 0.7457D-08 -V/T = 2.0044 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026501264 -0.001752774 0.023689150 2 1 0.006519427 -0.001711395 -0.004821029 3 1 0.000109194 -0.000042354 0.001988344 4 6 0.026592074 0.001995623 -0.023602681 5 1 -0.006536544 0.001753656 0.004815994 6 1 -0.000100574 0.000068233 -0.002005576 7 6 0.027415796 0.061974806 0.017615536 8 1 0.038639228 -0.006691944 0.003316039 9 1 -0.034178502 0.018761195 -0.000142965 10 6 -0.027136335 -0.061793858 -0.017506072 11 1 -0.038640111 0.006613646 -0.003351599 12 1 0.034312258 -0.018571105 0.000280767 13 6 0.024543341 0.060502071 0.025682427 14 1 0.028134660 -0.000696540 -0.026158297 15 6 -0.025027198 -0.061530658 -0.025759466 16 1 -0.028145450 0.001121398 0.025959429 ------------------------------------------------------------------- Cartesian Forces: Max 0.061974806 RMS 0.025627890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.083054593 RMS 0.018771756 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 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00002. Iteration 1 RMS(Cart)= 0.07023490 RMS(Int)= 0.00298706 Iteration 2 RMS(Cart)= 0.00364687 RMS(Int)= 0.00019810 Iteration 3 RMS(Cart)= 0.00001127 RMS(Int)= 0.00019789 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07472 -0.00521 0.01422 0.00000 0.01422 2.08894 R2 2.04480 -0.00042 0.00615 0.00000 0.00615 2.05095 R3 2.95663 -0.01373 0.01253 0.00000 0.01253 2.96916 R4 2.90959 -0.01234 -0.00016 0.00000 -0.00016 2.90943 R5 2.07474 -0.00521 0.01423 0.00000 0.01423 2.08897 R6 2.04478 -0.00044 0.00614 0.00000 0.00614 2.05092 R7 2.90845 -0.01214 -0.00047 0.00000 -0.00047 2.90799 R8 2.05639 -0.00938 0.00928 0.00000 0.00928 2.06566 R9 2.05099 -0.00556 0.00782 0.00000 0.00782 2.05880 R10 2.70958 -0.08305 0.04009 0.00000 0.04009 2.74968 R11 2.05630 -0.00937 0.00925 0.00000 0.00925 2.06555 R12 2.05068 -0.00543 0.00774 0.00000 0.00774 2.05842 R13 2.70788 -0.08258 0.03963 0.00000 0.03963 2.74751 R14 2.04522 -0.00286 0.00626 0.00000 0.00626 2.05148 R15 2.04540 -0.00298 0.00631 0.00000 0.00631 2.05171 A1 1.90386 -0.00397 -0.00198 0.00000 -0.00208 1.90177 A2 1.89477 0.00299 -0.00453 0.00000 -0.00471 1.89006 A3 1.90829 0.00647 -0.00090 0.00000 -0.00110 1.90720 A4 1.90120 0.00429 -0.00227 0.00000 -0.00207 1.89913 A5 1.84709 0.00302 -0.01713 0.00000 -0.01712 1.82997 A6 2.00643 -0.01271 0.02580 0.00000 0.02576 2.03218 A7 1.89498 0.00296 -0.00447 0.00000 -0.00465 1.89034 A8 1.90111 0.00429 -0.00230 0.00000 -0.00209 1.89901 A9 2.00678 -0.01273 0.02589 0.00000 0.02585 2.03263 A10 1.90399 -0.00398 -0.00194 0.00000 -0.00205 1.90194 A11 1.90759 0.00650 -0.00109 0.00000 -0.00129 1.90630 A12 1.84719 0.00304 -0.01711 0.00000 -0.01710 1.83009 A13 2.01076 0.00418 -0.02203 0.00000 -0.02204 1.98872 A14 2.16287 -0.00457 0.01740 0.00000 0.01739 2.18026 A15 2.10943 0.00037 0.00458 0.00000 0.00458 2.11401 A16 2.01127 0.00410 -0.02190 0.00000 -0.02190 1.98936 A17 2.16359 -0.00465 0.01759 0.00000 0.01759 2.18118 A18 2.10821 0.00053 0.00425 0.00000 0.00425 2.11246 A19 2.13016 0.00054 0.05905 0.00000 0.05893 2.18909 A20 2.05017 -0.00066 -0.05998 0.00000 -0.06009 1.99008 A21 2.10285 0.00011 0.00108 0.00000 0.00095 2.10380 A22 2.12861 0.00091 0.05864 0.00000 0.05853 2.18714 A23 2.05450 -0.00121 -0.06216 0.00000 -0.06226 1.99224 A24 2.10007 0.00030 0.00368 0.00000 0.00357 2.10364 D1 -3.14144 -0.00001 0.00006 0.00000 0.00006 -3.14138 D2 1.07033 0.00062 0.00631 0.00000 0.00635 1.07668 D3 -0.99883 0.00186 0.01309 0.00000 0.01310 -0.98573 D4 -1.07025 -0.00062 -0.00625 0.00000 -0.00629 -1.07653 D5 3.14152 0.00001 0.00000 0.00000 0.00000 3.14152 D6 1.07236 0.00125 0.00678 0.00000 0.00675 1.07912 D7 0.99863 -0.00187 -0.01310 0.00000 -0.01311 0.98551 D8 -1.07279 -0.00124 -0.00685 0.00000 -0.00682 -1.07961 D9 3.14124 0.00000 -0.00007 0.00000 -0.00007 3.14116 D10 0.96158 -0.00191 -0.02254 0.00000 -0.02227 0.93930 D11 -2.17751 -0.00071 -0.00208 0.00000 -0.00236 -2.17987 D12 -1.08681 -0.00213 -0.01031 0.00000 -0.01018 -1.09700 D13 2.05728 -0.00093 0.01015 0.00000 0.00973 2.06701 D14 3.09743 -0.00202 -0.01113 0.00000 -0.01071 3.08672 D15 -0.04166 -0.00082 0.00933 0.00000 0.00921 -0.03245 D16 -3.09883 0.00205 0.01083 0.00000 0.01040 -3.08843 D17 0.04237 0.00081 -0.00898 0.00000 -0.00885 0.03352 D18 -0.96299 0.00193 0.02223 0.00000 0.02194 -0.94105 D19 2.17820 0.00068 0.00241 0.00000 0.00270 2.18090 D20 1.08526 0.00217 0.00997 0.00000 0.00983 1.09509 D21 -2.05673 0.00092 -0.00985 0.00000 -0.00942 -2.06615 D22 -2.10282 -0.03302 -0.14658 0.00000 -0.14699 -2.24981 D23 1.03918 -0.03174 -0.12699 0.00000 -0.12659 0.91260 D24 1.02147 -0.03460 -0.15125 0.00000 -0.15166 0.86981 D25 -2.11972 -0.03332 -0.13166 0.00000 -0.13126 -2.25097 D26 2.10380 0.03297 0.14682 0.00000 0.14720 2.25100 D27 -1.04037 0.03174 0.12638 0.00000 0.12600 -0.91436 D28 -1.02055 0.03464 0.15147 0.00000 0.15185 -0.86870 D29 2.11847 0.03341 0.13103 0.00000 0.13066 2.24912 Item Value Threshold Converged? Maximum Force 0.083055 0.000450 NO RMS Force 0.018772 0.000300 NO Maximum Displacement 0.225146 0.001800 NO RMS Displacement 0.070379 0.001200 NO Predicted change in Energy=-2.265525D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010287 0.012810 0.028134 2 1 0 -0.103618 0.000707 1.129542 3 1 0 1.041692 -0.017759 -0.237037 4 6 0 -0.713681 -1.271927 -0.540543 5 1 0 -0.620304 -1.260199 -1.641965 6 1 0 -1.765615 -1.241282 -0.275256 7 6 0 -0.678975 -3.929564 -0.442135 8 1 0 -1.020315 -4.727390 0.222571 9 1 0 -0.733801 -4.182068 -1.500522 10 6 0 -0.049253 2.671312 -0.072595 11 1 0 0.290721 3.469913 -0.736973 12 1 0 0.003515 2.923379 0.985793 13 6 0 -0.513654 1.364739 -0.509726 14 1 0 -1.293038 1.279133 -1.260563 15 6 0 -0.210620 -2.623536 -0.003780 16 1 0 0.568462 -2.540739 0.747857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105421 0.000000 3 H 1.085316 1.783148 0.000000 4 C 1.571212 2.186540 2.178620 0.000000 5 H 2.186757 3.088381 2.505935 1.105436 0.000000 6 H 2.178524 2.505639 3.062587 1.085303 1.783252 7 C 4.026240 4.271795 4.278431 2.659685 2.927208 8 H 4.850511 4.900799 5.161757 3.551984 3.957009 9 H 4.522970 4.980961 4.700025 3.064455 2.927492 10 C 2.660695 2.929201 2.906597 4.026111 4.271510 11 H 3.553528 3.959138 3.602465 4.851027 4.901320 12 H 3.064101 2.928166 3.350138 4.521578 4.979618 13 C 1.539606 2.171615 2.098753 2.644422 2.860706 14 H 2.215799 2.960015 2.860157 2.713298 2.654476 15 C 2.644139 2.860510 2.900477 1.538841 2.170295 16 H 2.715431 2.656375 2.749435 2.216698 2.960439 6 7 8 9 10 6 H 0.000000 7 C 2.904393 0.000000 8 H 3.599480 1.093102 0.000000 9 H 3.348752 1.089471 1.829895 0.000000 10 C 4.277307 6.641135 7.467990 7.033946 0.000000 11 H 5.161110 7.468568 8.356753 7.757930 1.093044 12 H 4.697283 7.033321 7.756610 7.563913 1.089270 13 C 2.900643 5.297315 6.156866 5.638902 1.453920 14 H 2.747116 5.308241 6.192929 5.495001 2.212788 15 C 2.098174 1.455067 2.265621 2.223281 5.297753 16 H 2.860641 2.213823 2.753466 3.073281 5.312268 11 12 13 14 15 11 H 0.000000 12 H 1.830058 0.000000 13 C 2.265043 2.221126 0.000000 14 H 2.753536 3.070947 1.085598 0.000000 15 C 6.157844 5.638562 4.031644 4.240513 0.000000 16 H 6.197565 5.498397 4.243260 4.700038 1.085717 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674397 0.395123 -0.083567 2 1 0 -0.685823 1.221941 0.650052 3 1 0 -0.715153 0.811559 -1.084982 4 6 0 0.674515 -0.393201 0.082821 5 1 0 0.686311 -1.219980 -0.650860 6 1 0 0.715188 -0.809523 1.084271 7 6 0 3.318398 -0.116139 -0.001092 8 1 0 4.120799 0.265907 0.635357 9 1 0 3.603465 -0.979092 -0.601922 10 6 0 -3.318761 0.113607 0.002400 11 1 0 -4.121841 -0.269041 -0.632727 12 1 0 -3.603238 0.975364 0.604858 13 6 0 -1.969567 -0.425600 0.055477 14 1 0 -1.805264 -1.485140 0.225488 15 6 0 1.969419 0.426440 -0.056622 16 1 0 1.807917 1.486628 -0.226035 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7559617 1.1424041 1.1069013 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 202.5735547078 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) = -231.537364771 A.U. after 13 cycles Convg = 0.4846D-08 -V/T = 2.0055 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012958087 -0.001311832 0.031143774 2 1 0.007010613 -0.001904939 -0.009665661 3 1 -0.000974025 -0.001912597 0.003596997 4 6 0.012988972 0.001589328 -0.031200647 5 1 -0.007046285 0.001989365 0.009655095 6 1 0.000977771 0.001943921 -0.003619218 7 6 0.028255645 0.080053091 0.018036769 8 1 0.035861748 0.003654949 0.000073101 9 1 -0.028726566 0.017390514 0.006536308 10 6 -0.027826844 -0.079876050 -0.017665545 11 1 -0.035852654 -0.003737691 -0.000120768 12 1 0.028923781 -0.017135770 -0.006376099 13 6 0.017540715 0.074018503 0.022634143 14 1 0.027185047 0.005537866 -0.021656580 15 6 -0.018163275 -0.074854529 -0.022777382 16 1 -0.027196554 -0.005444129 0.021405713 ------------------------------------------------------------------- Cartesian Forces: Max 0.080053091 RMS 0.028050695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.109559741 RMS 0.022328831 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 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.681 Quartic linear search produced a step of 1.00001. Iteration 1 RMS(Cart)= 0.06938282 RMS(Int)= 0.00290625 Iteration 2 RMS(Cart)= 0.00355302 RMS(Int)= 0.00016594 Iteration 3 RMS(Cart)= 0.00001108 RMS(Int)= 0.00016571 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08894 -0.01020 0.01422 0.00000 0.01422 2.10316 R2 2.05095 -0.00177 0.00615 0.00000 0.00615 2.05710 R3 2.96916 -0.01947 0.01253 0.00000 0.01253 2.98169 R4 2.90943 -0.01377 -0.00016 0.00000 -0.00016 2.90928 R5 2.08897 -0.01019 0.01423 0.00000 0.01423 2.10320 R6 2.05092 -0.00178 0.00614 0.00000 0.00614 2.05707 R7 2.90799 -0.01341 -0.00047 0.00000 -0.00047 2.90752 R8 2.06566 -0.01382 0.00928 0.00000 0.00928 2.07494 R9 2.05880 -0.00893 0.00782 0.00000 0.00782 2.06662 R10 2.74968 -0.10956 0.04009 0.00000 0.04009 2.78977 R11 2.06555 -0.01381 0.00925 0.00000 0.00925 2.07481 R12 2.05842 -0.00876 0.00774 0.00000 0.00774 2.06616 R13 2.74751 -0.10891 0.03963 0.00000 0.03963 2.78715 R14 2.05148 -0.00498 0.00626 0.00000 0.00626 2.05775 R15 2.05171 -0.00511 0.00631 0.00000 0.00631 2.05802 A1 1.90177 -0.00528 -0.00208 0.00000 -0.00219 1.89958 A2 1.89006 0.00542 -0.00471 0.00000 -0.00489 1.88517 A3 1.90720 0.00899 -0.00110 0.00000 -0.00130 1.90590 A4 1.89913 0.00529 -0.00207 0.00000 -0.00187 1.89726 A5 1.82997 0.00737 -0.01712 0.00000 -0.01710 1.81286 A6 2.03218 -0.02146 0.02576 0.00000 0.02571 2.05790 A7 1.89034 0.00536 -0.00465 0.00000 -0.00483 1.88551 A8 1.89901 0.00529 -0.00209 0.00000 -0.00189 1.89712 A9 2.03263 -0.02150 0.02585 0.00000 0.02581 2.05844 A10 1.90194 -0.00530 -0.00205 0.00000 -0.00216 1.89978 A11 1.90630 0.00907 -0.00129 0.00000 -0.00149 1.90481 A12 1.83009 0.00740 -0.01710 0.00000 -0.01708 1.81301 A13 1.98872 0.00879 -0.02204 0.00000 -0.02204 1.96668 A14 2.18026 -0.00868 0.01739 0.00000 0.01739 2.19765 A15 2.11401 -0.00014 0.00458 0.00000 0.00457 2.11859 A16 1.98936 0.00867 -0.02190 0.00000 -0.02191 1.96746 A17 2.18118 -0.00881 0.01759 0.00000 0.01758 2.19876 A18 2.11246 0.00011 0.00425 0.00000 0.00425 2.11671 A19 2.18909 -0.01100 0.05893 0.00000 0.05883 2.24792 A20 1.99008 0.01106 -0.06009 0.00000 -0.06019 1.92989 A21 2.10380 -0.00005 0.00095 0.00000 0.00083 2.10464 A22 2.18714 -0.01057 0.05853 0.00000 0.05844 2.24558 A23 1.99224 0.01080 -0.06226 0.00000 -0.06235 1.92989 A24 2.10364 -0.00023 0.00357 0.00000 0.00345 2.10709 D1 -3.14138 -0.00003 0.00006 0.00000 0.00006 -3.14132 D2 1.07668 0.00031 0.00635 0.00000 0.00639 1.08307 D3 -0.98573 0.00082 0.01310 0.00000 0.01312 -0.97261 D4 -1.07653 -0.00032 -0.00629 0.00000 -0.00633 -1.08286 D5 3.14152 0.00002 0.00000 0.00000 0.00000 3.14153 D6 1.07912 0.00053 0.00675 0.00000 0.00673 1.08585 D7 0.98551 -0.00084 -0.01311 0.00000 -0.01313 0.97239 D8 -1.07961 -0.00050 -0.00682 0.00000 -0.00680 -1.08641 D9 3.14116 0.00001 -0.00007 0.00000 -0.00007 3.14109 D10 0.93930 -0.00014 -0.02227 0.00000 -0.02206 0.91725 D11 -2.17987 -0.00036 -0.00236 0.00000 -0.00258 -2.18245 D12 -1.09700 -0.00213 -0.01018 0.00000 -0.01011 -1.10711 D13 2.06701 -0.00235 0.00973 0.00000 0.00937 2.07638 D14 3.08672 -0.00139 -0.01071 0.00000 -0.01034 3.07638 D15 -0.03245 -0.00161 0.00921 0.00000 0.00914 -0.02331 D16 -3.08843 0.00145 0.01040 0.00000 0.01002 -3.07841 D17 0.03352 0.00159 -0.00885 0.00000 -0.00876 0.02476 D18 -0.94105 0.00018 0.02194 0.00000 0.02171 -0.91934 D19 2.18090 0.00031 0.00270 0.00000 0.00293 2.18384 D20 1.09509 0.00219 0.00983 0.00000 0.00974 1.10483 D21 -2.06615 0.00233 -0.00942 0.00000 -0.00904 -2.07519 D22 -2.24981 -0.02707 -0.14699 0.00000 -0.14731 -2.39712 D23 0.91260 -0.02732 -0.12659 0.00000 -0.12627 0.78632 D24 0.86981 -0.02880 -0.15166 0.00000 -0.15198 0.71784 D25 -2.25097 -0.02905 -0.13126 0.00000 -0.13094 -2.38191 D26 2.25100 0.02701 0.14721 0.00000 0.14750 2.39851 D27 -0.91436 0.02736 0.12601 0.00000 0.12571 -0.78865 D28 -0.86870 0.02884 0.15186 0.00000 0.15215 -0.71654 D29 2.24912 0.02919 0.13066 0.00000 0.13036 2.37948 Item Value Threshold Converged? Maximum Force 0.109560 0.000450 NO RMS Force 0.022329 0.000300 NO Maximum Displacement 0.200015 0.001800 NO RMS Displacement 0.069669 0.001200 NO Predicted change in Energy=-1.073663D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014509 0.015216 0.036981 2 1 0 -0.133249 -0.002551 1.143432 3 1 0 1.046634 -0.019991 -0.203265 4 6 0 -0.709065 -1.274654 -0.549036 5 1 0 -0.590261 -1.257362 -1.655506 6 1 0 -1.770161 -1.239346 -0.308665 7 6 0 -0.685390 -3.989908 -0.441634 8 1 0 -0.916716 -4.833233 0.222383 9 1 0 -0.829558 -4.233097 -1.498068 10 6 0 -0.043203 2.731415 -0.073535 11 1 0 0.186495 3.575170 -0.737454 12 1 0 0.098685 2.974464 0.982987 13 6 0 -0.469003 1.384965 -0.499069 14 1 0 -1.232487 1.261738 -1.265644 15 6 0 -0.254918 -2.643991 -0.014300 16 1 0 0.507935 -2.521304 0.753195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112947 0.000000 3 H 1.088570 1.790538 0.000000 4 C 1.577843 2.194142 2.185456 0.000000 5 H 2.194414 3.101204 2.513864 1.112964 0.000000 6 H 2.185339 2.513509 3.071200 1.088554 1.790661 7 C 4.089031 4.326235 4.337853 2.717480 2.991545 8 H 4.935160 4.979723 5.215670 3.647148 4.052147 9 H 4.590081 5.035861 4.790290 3.109271 2.989490 10 C 2.718598 2.993942 2.962231 4.088773 4.325766 11 H 3.648757 4.054634 3.735021 4.935416 4.979913 12 H 3.108841 2.990344 3.357464 4.588525 5.034347 13 C 1.539522 2.176176 2.087717 2.670899 2.886857 14 H 2.175803 2.934348 2.822388 2.687152 2.628747 15 C 2.670544 2.886581 2.935152 1.538595 2.174569 16 H 2.686977 2.628217 2.731590 2.175093 2.933500 6 7 8 9 10 6 H 0.000000 7 C 2.959730 0.000000 8 H 3.731810 1.098010 0.000000 9 H 3.355884 1.093608 1.824202 0.000000 10 C 4.336429 6.761959 7.620662 7.152068 0.000000 11 H 5.214588 7.620899 8.534612 7.910748 1.097940 12 H 4.787186 7.151699 7.910101 7.678946 1.093364 13 C 2.935349 5.379534 6.275901 5.717572 1.474894 14 H 2.731359 5.343978 6.281927 5.514489 2.235055 15 C 2.087016 1.476284 2.299299 2.248787 5.379899 16 H 2.821468 2.237954 2.767021 3.128468 5.345867 11 12 13 14 15 11 H 0.000000 12 H 1.824411 0.000000 13 C 2.298587 2.246167 0.000000 14 H 2.764862 3.124387 1.088912 0.000000 15 C 6.276604 5.717224 4.063658 4.216185 0.000000 16 H 6.284295 5.515774 4.216814 4.627763 1.089057 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678319 0.394773 -0.085377 2 1 0 -0.682941 1.234301 0.645254 3 1 0 -0.720010 0.805255 -1.092725 4 6 0 0.678543 -0.392407 0.084505 5 1 0 0.683633 -1.231882 -0.646212 6 1 0 0.720126 -0.802767 1.091890 7 6 0 3.379287 -0.104646 -0.004235 8 1 0 4.218860 0.365093 0.524999 9 1 0 3.663239 -1.035153 -0.503742 10 6 0 -3.379520 0.101537 0.005728 11 1 0 -4.219397 -0.369080 -0.522098 12 1 0 -3.663156 1.030825 0.507144 13 6 0 -1.992061 -0.397182 0.045077 14 1 0 -1.787126 -1.451548 0.224080 15 6 0 1.991938 0.398245 -0.046399 16 1 0 1.787566 1.453043 -0.224384 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5623150 1.1074482 1.0739937 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 200.8060313092 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) = -231.548360187 A.U. after 13 cycles Convg = 0.3351D-08 -V/T = 2.0065 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000339217 -0.001763592 0.039618246 2 1 0.007716761 -0.001941626 -0.014262301 3 1 -0.002038376 -0.003996078 0.005127494 4 6 -0.000382804 0.002081385 -0.039840612 5 1 -0.007769909 0.002071604 0.014245007 6 1 0.002034915 0.004033850 -0.005154767 7 6 0.026978515 0.094781110 0.017186647 8 1 0.031707079 0.013096424 -0.001975243 9 1 -0.022512392 0.016684870 0.011799209 10 6 -0.026403737 -0.094620170 -0.016563182 11 1 -0.031683683 -0.013175048 0.001925055 12 1 0.022763942 -0.016371379 -0.011631800 13 6 0.008242441 0.085253007 0.017693985 14 1 0.025529659 0.012055243 -0.017679741 15 6 -0.009023432 -0.085870251 -0.017916960 16 1 -0.025498194 -0.012319349 0.017428963 ------------------------------------------------------------------- Cartesian Forces: Max 0.094781110 RMS 0.030812562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.131929101 RMS 0.026204760 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 Eigenvalues --- 0.00237 0.00237 0.00237 0.01318 0.01321 Eigenvalues --- 0.02680 0.02681 0.02683 0.03183 0.03474 Eigenvalues --- 0.03543 0.05204 0.05211 0.10018 0.10058 Eigenvalues --- 0.13274 0.13295 0.15974 0.15993 0.15998 Eigenvalues --- 0.16000 0.16000 0.16518 0.19785 0.22002 Eigenvalues --- 0.22133 0.23167 0.28514 0.28519 0.28662 Eigenvalues --- 0.36890 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37356 Eigenvalues --- 0.53368 0.539311000.000001000.000001000.00000 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=-1.18020974D-01. Quartic linear search produced a step of 0.47462. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.701 Iteration 1 RMS(Cart)= 0.10419256 RMS(Int)= 0.00387540 Iteration 2 RMS(Cart)= 0.00407364 RMS(Int)= 0.00010710 Iteration 3 RMS(Cart)= 0.00001618 RMS(Int)= 0.00010624 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10316 -0.01497 0.00675 -0.02706 -0.02031 2.08286 R2 2.05710 -0.00299 0.00292 -0.00750 -0.00458 2.05252 R3 2.98169 -0.02472 0.00595 -0.04533 -0.03938 2.94231 R4 2.90928 -0.01430 -0.00008 -0.02416 -0.02423 2.88504 R5 2.10320 -0.01496 0.00675 -0.02705 -0.02029 2.08290 R6 2.05707 -0.00299 0.00292 -0.00750 -0.00458 2.05248 R7 2.90752 -0.01377 -0.00022 -0.02323 -0.02345 2.88408 R8 2.07494 -0.01793 0.00440 -0.02840 -0.02400 2.05094 R9 2.06662 -0.01214 0.00371 -0.01992 -0.01621 2.05041 R10 2.78977 -0.13193 0.01903 -0.15595 -0.13692 2.65286 R11 2.07481 -0.01792 0.00439 -0.02836 -0.02397 2.05083 R12 2.06616 -0.01193 0.00367 -0.01960 -0.01592 2.05023 R13 2.78715 -0.13113 0.01881 -0.15484 -0.13603 2.65112 R14 2.05775 -0.00682 0.00297 -0.01247 -0.00950 2.04824 R15 2.05802 -0.00697 0.00299 -0.01271 -0.00971 2.04830 A1 1.89958 -0.00652 -0.00104 -0.01353 -0.01488 1.88471 A2 1.88517 0.00793 -0.00232 0.01619 0.01404 1.89921 A3 1.90590 0.01142 -0.00062 0.02522 0.02458 1.93047 A4 1.89726 0.00593 -0.00089 0.01089 0.01019 1.90745 A5 1.81286 0.01183 -0.00812 0.02805 0.01986 1.83273 A6 2.05790 -0.02994 0.01220 -0.06522 -0.05285 2.00505 A7 1.88551 0.00786 -0.00229 0.01597 0.01386 1.89937 A8 1.89712 0.00594 -0.00090 0.01090 0.01019 1.90731 A9 2.05844 -0.03002 0.01225 -0.06539 -0.05297 2.00547 A10 1.89978 -0.00655 -0.00103 -0.01361 -0.01495 1.88483 A11 1.90481 0.01156 -0.00071 0.02560 0.02485 1.92966 A12 1.81301 0.01187 -0.00811 0.02815 0.01997 1.83297 A13 1.96668 0.01324 -0.01046 0.03787 0.02739 1.99407 A14 2.19765 -0.01262 0.00825 -0.03473 -0.02650 2.17116 A15 2.11859 -0.00066 0.00217 -0.00330 -0.00115 2.11744 A16 1.96746 0.01308 -0.01040 0.03745 0.02703 1.99449 A17 2.19876 -0.01280 0.00834 -0.03521 -0.02688 2.17188 A18 2.11671 -0.00032 0.00202 -0.00241 -0.00042 2.11629 A19 2.24792 -0.02177 0.02792 -0.06634 -0.03844 2.20947 A20 1.92989 0.02275 -0.02857 0.06918 0.04059 1.97048 A21 2.10464 -0.00094 0.00039 -0.00268 -0.00232 2.10232 A22 2.24558 -0.02131 0.02773 -0.06519 -0.03748 2.20810 A23 1.92989 0.02283 -0.02959 0.07009 0.04047 1.97036 A24 2.10709 -0.00148 0.00164 -0.00477 -0.00316 2.10393 D1 -3.14132 -0.00004 0.00003 -0.00013 -0.00011 -3.14142 D2 1.08307 0.00012 0.00303 0.00120 0.00425 1.08732 D3 -0.97261 -0.00020 0.00623 -0.00090 0.00533 -0.96728 D4 -1.08286 -0.00014 -0.00300 -0.00126 -0.00428 -1.08714 D5 3.14153 0.00002 0.00000 0.00007 0.00008 -3.14158 D6 1.08585 -0.00030 0.00319 -0.00203 0.00115 1.08700 D7 0.97239 0.00017 -0.00623 0.00082 -0.00541 0.96698 D8 -1.08641 0.00034 -0.00323 0.00216 -0.00105 -1.08746 D9 3.14109 0.00002 -0.00003 0.00006 0.00003 3.14112 D10 0.91725 0.00141 -0.01047 0.00041 -0.00984 0.90741 D11 -2.18245 0.00007 -0.00122 -0.00463 -0.00567 -2.18812 D12 -1.10711 -0.00219 -0.00480 -0.00950 -0.01450 -1.12161 D13 2.07638 -0.00353 0.00445 -0.01455 -0.01033 2.06605 D14 3.07638 -0.00090 -0.00491 -0.00584 -0.01072 3.06567 D15 -0.02331 -0.00225 0.00434 -0.01088 -0.00655 -0.02986 D16 -3.07841 0.00098 0.00475 0.00620 0.01092 -3.06750 D17 0.02476 0.00220 -0.00416 0.01064 0.00649 0.03125 D18 -0.91934 -0.00136 0.01030 -0.00011 0.00997 -0.90937 D19 2.18384 -0.00014 0.00139 0.00434 0.00554 2.18938 D20 1.10483 0.00227 0.00462 0.00989 0.01471 1.11953 D21 -2.07519 0.00349 -0.00429 0.01433 0.01028 -2.06491 D22 -2.39712 -0.02129 -0.06992 -0.09717 -0.16712 -2.56423 D23 0.78632 -0.02302 -0.05993 -0.10323 -0.16313 0.62320 D24 0.71784 -0.02313 -0.07213 -0.10494 -0.17710 0.54074 D25 -2.38191 -0.02486 -0.06215 -0.11100 -0.17311 -2.55502 D26 2.39851 0.02122 0.07001 0.09681 0.16684 2.56535 D27 -0.78865 0.02309 0.05966 0.10355 0.16318 -0.62547 D28 -0.71654 0.02317 0.07222 0.10510 0.17734 -0.53920 D29 2.37948 0.02504 0.06187 0.11184 0.17368 2.55316 Item Value Threshold Converged? Maximum Force 0.131929 0.000450 NO RMS Force 0.026205 0.000300 NO Maximum Displacement 0.346011 0.001800 NO RMS Displacement 0.104153 0.001200 NO Predicted change in Energy=-6.545985D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013244 -0.006975 0.054519 2 1 0 -0.154823 -0.028656 1.147374 3 1 0 1.053018 -0.055656 -0.146561 4 6 0 -0.711236 -1.252223 -0.567110 5 1 0 -0.569594 -1.230778 -1.659985 6 1 0 -1.777460 -1.203406 -0.365971 7 6 0 -0.665704 -3.865450 -0.430424 8 1 0 -0.779941 -4.728179 0.218074 9 1 0 -0.924797 -4.050218 -1.467737 10 6 0 -0.062104 2.606644 -0.084011 11 1 0 0.051192 3.469536 -0.732362 12 1 0 0.195765 2.791363 0.953520 13 6 0 -0.462869 1.334532 -0.519068 14 1 0 -1.195173 1.230340 -1.311330 15 6 0 -0.261697 -2.593622 0.005437 16 1 0 0.469896 -2.489721 0.798438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102201 0.000000 3 H 1.086147 1.770276 0.000000 4 C 1.557002 2.178569 2.172838 0.000000 5 H 2.178702 3.081947 2.510823 1.102225 0.000000 6 H 2.172722 2.510618 3.062202 1.086128 1.770357 7 C 3.943184 4.179884 4.189166 2.617195 2.909047 8 H 4.785848 4.831137 5.032412 3.564198 3.975320 9 H 4.415427 4.858458 4.649062 2.947119 2.848222 10 C 2.617744 2.910277 2.887083 3.942792 4.179360 11 H 3.565034 3.976582 3.711307 4.785772 4.831026 12 H 2.946623 2.848333 3.170265 4.414244 4.857345 13 C 1.526698 2.174903 2.090286 2.599095 2.809608 14 H 2.189394 2.951716 2.839865 2.636508 2.563203 15 C 2.599015 2.809714 2.862316 1.526187 2.173885 16 H 2.636450 2.562981 2.675393 2.188880 2.951156 6 7 8 9 10 6 H 0.000000 7 C 2.885590 0.000000 8 H 3.709471 1.085312 0.000000 9 H 3.169425 1.085028 1.822793 0.000000 10 C 4.187891 6.509403 7.376054 6.853666 0.000000 11 H 5.031362 7.376119 8.294375 7.618401 1.085255 12 H 4.646812 6.853509 7.618162 7.343389 1.084937 13 C 2.862293 5.204691 6.115585 5.487155 1.402910 14 H 2.675048 5.198404 6.165666 5.289787 2.164341 15 C 2.090019 1.403831 2.206836 2.175227 5.204863 16 H 2.839201 2.166176 2.628613 3.084779 5.199488 11 12 13 14 15 11 H 0.000000 12 H 1.822914 0.000000 13 C 2.206354 2.173631 0.000000 14 H 2.627286 3.082377 1.083884 0.000000 15 C 6.115892 5.486911 3.968119 4.150655 0.000000 16 H 6.166961 5.290468 4.150998 4.589382 1.083916 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654957 0.414322 0.077935 2 1 0 0.648766 1.232084 -0.661033 3 1 0 0.683757 0.858000 1.068913 4 6 0 -0.654991 -0.412826 -0.077377 5 1 0 -0.649032 -1.230553 0.661667 6 1 0 -0.683652 -0.856443 -1.068364 7 6 0 -3.252884 -0.108221 0.011377 8 1 0 -4.105976 0.414046 -0.409779 9 1 0 -3.482007 -1.094806 0.400530 10 6 0 3.252940 0.106289 -0.012513 11 1 0 4.106125 -0.416402 0.407781 12 1 0 3.481925 1.092360 -0.402791 13 6 0 1.943616 -0.397238 -0.029464 14 1 0 1.764243 -1.456630 -0.172002 15 6 0 -1.943574 0.397824 0.030540 16 1 0 -1.764529 1.457438 0.172088 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2217290 1.1878264 1.1455582 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 205.7343479568 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) = -231.618185835 A.U. after 13 cycles Convg = 0.7586D-08 -V/T = 2.0045 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004458139 0.000911080 0.023572413 2 1 0.003885266 -0.000361585 -0.008821406 3 1 -0.000717298 -0.004171260 0.002629757 4 6 0.004480740 -0.000707440 -0.023773394 5 1 -0.003925530 0.000453390 0.008820221 6 1 0.000715941 0.004172674 -0.002638316 7 6 0.017815243 0.067550518 0.014850705 8 1 0.024838192 0.005644839 -0.003410477 9 1 -0.018788886 0.009774872 0.009550386 10 6 -0.017301210 -0.067196633 -0.014356772 11 1 -0.024848602 -0.005674154 0.003369234 12 1 0.018913710 -0.009581055 -0.009481583 13 6 0.004640465 0.062380246 0.018563306 14 1 0.021048214 0.007141921 -0.014697111 15 6 -0.005313903 -0.063013075 -0.018719244 16 1 -0.020984204 -0.007324338 0.014542279 ------------------------------------------------------------------- Cartesian Forces: Max 0.067550518 RMS 0.022334100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.088553574 RMS 0.017439970 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 1.07D+00 RLast= 5.42D-01 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.701 Quartic linear search produced a step of 1.10720. Iteration 1 RMS(Cart)= 0.11531377 RMS(Int)= 0.00479788 Iteration 2 RMS(Cart)= 0.00503861 RMS(Int)= 0.00023604 Iteration 3 RMS(Cart)= 0.00002500 RMS(Int)= 0.00023510 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08286 -0.00924 -0.02248 0.00000 -0.02248 2.06038 R2 2.05252 -0.00100 -0.00507 0.00000 -0.00507 2.04745 R3 2.94231 -0.01241 -0.04360 0.00000 -0.04360 2.89870 R4 2.88504 -0.00585 -0.02683 0.00000 -0.02683 2.85821 R5 2.08290 -0.00924 -0.02247 0.00000 -0.02247 2.06043 R6 2.05248 -0.00100 -0.00508 0.00000 -0.00508 2.04741 R7 2.88408 -0.00551 -0.02596 0.00000 -0.02596 2.85811 R8 2.05094 -0.00914 -0.02657 0.00000 -0.02657 2.02437 R9 2.05041 -0.00631 -0.01795 0.00000 -0.01795 2.03245 R10 2.65286 -0.08855 -0.15159 0.00000 -0.15159 2.50126 R11 2.05083 -0.00912 -0.02654 0.00000 -0.02654 2.02429 R12 2.05023 -0.00620 -0.01763 0.00000 -0.01763 2.03260 R13 2.65112 -0.08775 -0.15061 0.00000 -0.15061 2.50050 R14 2.04824 -0.00416 -0.01052 0.00000 -0.01052 2.03772 R15 2.04830 -0.00423 -0.01076 0.00000 -0.01076 2.03755 A1 1.88471 -0.00310 -0.01647 0.00000 -0.01714 1.86757 A2 1.89921 0.00401 0.01555 0.00000 0.01606 1.91527 A3 1.93047 0.00452 0.02721 0.00000 0.02723 1.95770 A4 1.90745 0.00140 0.01128 0.00000 0.01160 1.91904 A5 1.83273 0.00737 0.02199 0.00000 0.02182 1.85455 A6 2.00505 -0.01380 -0.05851 0.00000 -0.05807 1.94698 A7 1.89937 0.00397 0.01534 0.00000 0.01586 1.91523 A8 1.90731 0.00143 0.01128 0.00000 0.01161 1.91891 A9 2.00547 -0.01387 -0.05865 0.00000 -0.05820 1.94727 A10 1.88483 -0.00312 -0.01655 0.00000 -0.01722 1.86761 A11 1.92966 0.00462 0.02752 0.00000 0.02753 1.95719 A12 1.83297 0.00738 0.02211 0.00000 0.02193 1.85490 A13 1.99407 0.00751 0.03033 0.00000 0.03029 2.02436 A14 2.17116 -0.00751 -0.02934 0.00000 -0.02937 2.14179 A15 2.11744 -0.00002 -0.00127 0.00000 -0.00131 2.11613 A16 1.99449 0.00741 0.02993 0.00000 0.02989 2.02438 A17 2.17188 -0.00762 -0.02976 0.00000 -0.02980 2.14207 A18 2.11629 0.00020 -0.00046 0.00000 -0.00050 2.11579 A19 2.20947 -0.01191 -0.04257 0.00000 -0.04257 2.16690 A20 1.97048 0.01300 0.04495 0.00000 0.04493 2.01542 A21 2.10232 -0.00105 -0.00257 0.00000 -0.00257 2.09975 A22 2.20810 -0.01160 -0.04149 0.00000 -0.04150 2.16660 A23 1.97036 0.01307 0.04481 0.00000 0.04480 2.01516 A24 2.10393 -0.00143 -0.00350 0.00000 -0.00350 2.10043 D1 -3.14142 -0.00003 -0.00012 0.00000 -0.00012 -3.14155 D2 1.08732 0.00063 0.00471 0.00000 0.00470 1.09202 D3 -0.96728 -0.00092 0.00590 0.00000 0.00588 -0.96140 D4 -1.08714 -0.00066 -0.00474 0.00000 -0.00474 -1.09188 D5 -3.14158 0.00001 0.00008 0.00000 0.00009 -3.14149 D6 1.08700 -0.00155 0.00128 0.00000 0.00127 1.08827 D7 0.96698 0.00092 -0.00599 0.00000 -0.00597 0.96101 D8 -1.08746 0.00158 -0.00116 0.00000 -0.00115 -1.08861 D9 3.14112 0.00002 0.00003 0.00000 0.00003 3.14115 D10 0.90741 0.00103 -0.01089 0.00000 -0.01049 0.89692 D11 -2.18812 -0.00012 -0.00628 0.00000 -0.00576 -2.19388 D12 -1.12161 -0.00159 -0.01605 0.00000 -0.01652 -1.13812 D13 2.06605 -0.00274 -0.01144 0.00000 -0.01179 2.05426 D14 3.06567 -0.00045 -0.01187 0.00000 -0.01198 3.05369 D15 -0.02986 -0.00160 -0.00725 0.00000 -0.00725 -0.03711 D16 -3.06750 0.00051 0.01209 0.00000 0.01220 -3.05530 D17 0.03125 0.00156 0.00719 0.00000 0.00718 0.03843 D18 -0.90937 -0.00099 0.01104 0.00000 0.01062 -0.89874 D19 2.18938 0.00007 0.00614 0.00000 0.00561 2.19499 D20 1.11953 0.00165 0.01628 0.00000 0.01676 1.13629 D21 -2.06491 0.00270 0.01138 0.00000 0.01174 -2.05317 D22 -2.56423 -0.01854 -0.18503 0.00000 -0.18495 -2.74918 D23 0.62320 -0.01996 -0.18062 0.00000 -0.18070 0.44249 D24 0.54074 -0.01871 -0.19608 0.00000 -0.19600 0.34474 D25 -2.55502 -0.02013 -0.19167 0.00000 -0.19175 -2.74677 D26 2.56535 0.01849 0.18473 0.00000 0.18465 2.75000 D27 -0.62547 0.02002 0.18068 0.00000 0.18076 -0.44471 D28 -0.53920 0.01871 0.19635 0.00000 0.19627 -0.34294 D29 2.55316 0.02024 0.19230 0.00000 0.19238 2.74554 Item Value Threshold Converged? Maximum Force 0.088554 0.000450 NO RMS Force 0.017440 0.000300 NO Maximum Displacement 0.366416 0.001800 NO RMS Displacement 0.115189 0.001200 NO Predicted change in Energy=-4.911766D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013264 -0.032089 0.073964 2 1 0 -0.179030 -0.058536 1.151269 3 1 0 1.056769 -0.096061 -0.083625 4 6 0 -0.712087 -1.226872 -0.587154 5 1 0 -0.546254 -1.200413 -1.664479 6 1 0 -1.782088 -1.162729 -0.429582 7 6 0 -0.645195 -3.727479 -0.417548 8 1 0 -0.628316 -4.605287 0.196251 9 1 0 -1.027854 -3.856727 -1.414357 10 6 0 -0.081848 2.468337 -0.096064 11 1 0 -0.099000 3.346286 -0.709578 12 1 0 0.300522 2.597464 0.900957 13 6 0 -0.453981 1.278393 -0.539271 14 1 0 -1.150835 1.196193 -1.358054 15 6 0 -0.271192 -2.537567 0.025375 16 1 0 0.424882 -2.455383 0.844700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090304 0.000000 3 H 1.083466 1.747447 0.000000 4 C 1.533928 2.161313 2.158964 0.000000 5 H 2.161306 3.060584 2.507663 1.090335 0.000000 6 H 2.158853 2.507614 3.052307 1.083442 1.747477 7 C 3.781115 4.017417 4.024349 2.507245 2.819697 8 H 4.615992 4.667640 4.821925 3.469067 3.881007 9 H 4.227570 4.661459 4.501012 2.774908 2.711182 10 C 2.507139 2.819640 2.805841 3.780600 4.016880 11 H 3.469108 3.880975 3.684749 4.615695 4.667370 12 H 2.774334 2.710528 2.965871 4.226748 4.660725 13 C 1.512499 2.172764 2.092631 2.518980 2.723800 14 H 2.203048 2.969082 2.857902 2.580316 2.490609 15 C 2.519188 2.724285 2.781423 1.512449 2.172383 16 H 2.580380 2.490697 2.612942 2.202759 2.968844 6 7 8 9 10 6 H 0.000000 7 C 2.805461 0.000000 8 H 3.684299 1.071251 0.000000 9 H 2.965852 1.075529 1.820447 0.000000 10 C 4.023269 6.229675 7.100720 6.529875 0.000000 11 H 4.821038 7.100829 8.020487 7.296773 1.071209 12 H 4.499628 6.529758 7.296504 6.984400 1.075607 13 C 2.781182 5.011001 5.932037 5.240664 1.323210 14 H 2.612480 5.038131 6.028769 5.054730 2.086553 15 C 2.092838 1.323612 2.105279 2.094170 5.010956 16 H 2.857528 2.087238 2.480282 3.029447 5.038336 11 12 13 14 15 11 H 0.000000 12 H 1.820488 0.000000 13 C 2.105042 2.093677 0.000000 14 H 2.479875 3.028717 1.078317 0.000000 15 C 5.932077 5.240425 3.861837 4.077819 0.000000 16 H 6.029063 5.054690 4.077850 4.546319 1.078225 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628088 0.435621 0.066006 2 1 0 0.609465 1.224938 -0.685922 3 1 0 0.641614 0.920976 1.034585 4 6 0 -0.627918 -0.435031 -0.065714 5 1 0 -0.609279 -1.224327 0.686280 6 1 0 -0.641272 -0.920393 -1.034265 7 6 0 -3.112847 -0.112091 0.018624 8 1 0 -3.975265 0.451480 -0.274979 9 1 0 -3.289081 -1.139398 0.283848 10 6 0 3.112702 0.111380 -0.019465 11 1 0 3.975245 -0.452122 0.273747 12 1 0 3.288797 1.138702 -0.285039 13 6 0 1.890105 -0.394621 -0.009243 14 1 0 1.740547 -1.458177 -0.105405 15 6 0 -1.890148 0.394745 0.010097 16 1 0 -1.740654 1.458303 0.105312 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8988024 1.2871011 1.2334393 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 211.6160859687 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) = -231.661967109 A.U. after 11 cycles Convg = 0.7714D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007062593 0.003885858 0.004964612 2 1 -0.000829789 0.001546218 -0.002608049 3 1 0.001170740 -0.004524155 -0.000074425 4 6 0.007157400 -0.003881171 -0.005117107 5 1 0.000802412 -0.001498142 0.002617805 6 1 -0.001174742 0.004487767 0.000085418 7 6 -0.000914327 0.006758092 0.000848148 8 1 0.016745789 -0.004299958 -0.003408496 9 1 -0.014406698 0.002271784 0.004653155 10 6 0.001268233 -0.006381855 -0.000566133 11 1 -0.016778982 0.004309646 0.003384872 12 1 0.014395576 -0.002211323 -0.004693046 13 6 -0.008229088 0.009680183 0.008313150 14 1 0.014880639 0.001466447 -0.011530289 15 6 0.007744512 -0.010063391 -0.008357300 16 1 -0.014769083 -0.001545998 0.011487684 ------------------------------------------------------------------- Cartesian Forces: Max 0.016778982 RMS 0.007354462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015615522 RMS 0.005415702 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Eigenvalues --- 0.00237 0.00237 0.00237 0.01271 0.01272 Eigenvalues --- 0.02681 0.02687 0.02688 0.03150 0.03988 Eigenvalues --- 0.04052 0.05311 0.05313 0.09089 0.09137 Eigenvalues --- 0.12680 0.12729 0.15970 0.15988 0.16000 Eigenvalues --- 0.16000 0.16014 0.16614 0.20283 0.21922 Eigenvalues --- 0.22003 0.24054 0.28519 0.28540 0.29289 Eigenvalues --- 0.36860 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37235 0.37461 Eigenvalues --- 0.53919 0.544641000.000001000.000001000.00000 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=-2.18342567D-02. Quartic linear search produced a step of 0.39433. Iteration 1 RMS(Cart)= 0.07888118 RMS(Int)= 0.02215390 Iteration 2 RMS(Cart)= 0.02120478 RMS(Int)= 0.00059436 Iteration 3 RMS(Cart)= 0.00056961 RMS(Int)= 0.00027597 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00027597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06038 -0.00249 -0.00887 0.00143 -0.00744 2.05294 R2 2.04745 0.00143 -0.00200 0.00812 0.00613 2.05358 R3 2.89870 0.00430 -0.01719 0.02815 0.01095 2.90966 R4 2.85821 0.00640 -0.01058 0.03267 0.02209 2.88030 R5 2.06043 -0.00250 -0.00886 0.00141 -0.00745 2.05298 R6 2.04741 0.00144 -0.00200 0.00815 0.00615 2.05356 R7 2.85811 0.00644 -0.01024 0.03273 0.02249 2.88060 R8 2.02437 0.00183 -0.01048 0.01305 0.00258 2.02695 R9 2.03245 0.00054 -0.00708 0.00698 -0.00010 2.03235 R10 2.50126 -0.00536 -0.05978 0.04163 -0.01815 2.48311 R11 2.02429 0.00186 -0.01047 0.01311 0.00265 2.02694 R12 2.03260 0.00050 -0.00695 0.00678 -0.00018 2.03243 R13 2.50050 -0.00479 -0.05939 0.04227 -0.01712 2.48338 R14 2.03772 -0.00097 -0.00415 0.00173 -0.00242 2.03531 R15 2.03755 -0.00092 -0.00424 0.00197 -0.00227 2.03528 A1 1.86757 0.00125 -0.00676 0.00604 -0.00090 1.86667 A2 1.91527 -0.00117 0.00633 -0.01808 -0.01172 1.90355 A3 1.95770 -0.00396 0.01074 -0.03726 -0.02631 1.93140 A4 1.91904 -0.00431 0.00457 -0.02771 -0.02375 1.89530 A5 1.85455 0.00193 0.00860 0.03333 0.04206 1.89661 A6 1.94698 0.00605 -0.02290 0.04321 0.02030 1.96728 A7 1.91523 -0.00118 0.00625 -0.01809 -0.01181 1.90342 A8 1.91891 -0.00427 0.00458 -0.02759 -0.02360 1.89531 A9 1.94727 0.00599 -0.02295 0.04293 0.01997 1.96724 A10 1.86761 0.00124 -0.00679 0.00598 -0.00101 1.86660 A11 1.95719 -0.00389 0.01085 -0.03664 -0.02558 1.93161 A12 1.85490 0.00190 0.00865 0.03294 0.04171 1.89661 A13 2.02436 0.00044 0.01194 -0.00674 0.00501 2.02937 A14 2.14179 -0.00128 -0.01158 0.00046 -0.01131 2.13047 A15 2.11613 0.00090 -0.00052 0.00788 0.00717 2.12330 A16 2.02438 0.00042 0.01179 -0.00682 0.00477 2.02914 A17 2.14207 -0.00131 -0.01175 0.00041 -0.01154 2.13053 A18 2.11579 0.00096 -0.00020 0.00807 0.00767 2.12347 A19 2.16690 0.00124 -0.01679 0.03259 0.01522 2.18212 A20 2.01542 0.00086 0.01772 -0.01108 0.00605 2.02147 A21 2.09975 -0.00205 -0.00101 -0.01863 -0.02022 2.07953 A22 2.16660 0.00133 -0.01637 0.03231 0.01542 2.18202 A23 2.01516 0.00093 0.01767 -0.01080 0.00633 2.02149 A24 2.10043 -0.00221 -0.00138 -0.01892 -0.02083 2.07961 D1 -3.14155 -0.00001 -0.00005 -0.00016 -0.00021 3.14143 D2 1.09202 0.00171 0.00185 0.01968 0.02122 1.11324 D3 -0.96140 -0.00162 0.00232 -0.03007 -0.02776 -0.98916 D4 -1.09188 -0.00174 -0.00187 -0.01999 -0.02155 -1.11342 D5 -3.14149 -0.00001 0.00003 -0.00015 -0.00012 3.14157 D6 1.08827 -0.00335 0.00050 -0.04990 -0.04910 1.03917 D7 0.96101 0.00164 -0.00236 0.03033 0.02799 0.98899 D8 -1.08861 0.00336 -0.00045 0.05017 0.04942 -1.03919 D9 3.14115 0.00003 0.00001 0.00042 0.00043 3.14159 D10 0.89692 0.00022 -0.00414 0.03027 0.02631 0.92323 D11 -2.19388 -0.00103 -0.00227 -0.03464 -0.03710 -2.23099 D12 -1.13812 -0.00035 -0.00651 0.02271 0.01671 -1.12142 D13 2.05426 -0.00160 -0.00465 -0.04221 -0.04671 2.00755 D14 3.05369 0.00028 -0.00472 0.01128 0.00641 3.06010 D15 -0.03711 -0.00097 -0.00286 -0.05364 -0.05700 -0.09412 D16 -3.05530 -0.00023 0.00481 -0.00998 -0.00502 -3.06032 D17 0.03843 0.00094 0.00283 0.05209 0.05542 0.09385 D18 -0.89874 -0.00018 0.00419 -0.02876 -0.02474 -0.92349 D19 2.19499 0.00099 0.00221 0.03331 0.03570 2.23068 D20 1.13629 0.00039 0.00661 -0.02119 -0.01508 1.12120 D21 -2.05317 0.00156 0.00463 0.04087 0.04536 -2.00781 D22 -2.74918 -0.01425 -0.07293 -0.16755 -0.24075 -2.98992 D23 0.44249 -0.01555 -0.07126 -0.23279 -0.30379 0.13871 D24 0.34474 -0.01265 -0.07729 -0.12579 -0.20334 0.14140 D25 -2.74677 -0.01395 -0.07561 -0.19103 -0.26638 -3.01315 D26 2.75000 0.01422 0.07281 0.16666 0.23974 2.98974 D27 -0.44471 0.01562 0.07128 0.23485 0.30587 -0.13884 D28 -0.34294 0.01260 0.07739 0.12410 0.20176 -0.14118 D29 2.74554 0.01399 0.07586 0.19229 0.26788 3.01342 Item Value Threshold Converged? Maximum Force 0.015616 0.000450 NO RMS Force 0.005416 0.000300 NO Maximum Displacement 0.346185 0.001800 NO RMS Displacement 0.097439 0.001200 NO Predicted change in Energy=-2.264146D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022120 -0.026247 0.078628 2 1 0 -0.241525 -0.040828 1.142511 3 1 0 1.054201 -0.135068 -0.024443 4 6 0 -0.704003 -1.232856 -0.592105 5 1 0 -0.484654 -1.218063 -1.656018 6 1 0 -1.780313 -1.124058 -0.489026 7 6 0 -0.652096 -3.745842 -0.414957 8 1 0 -0.445123 -4.645409 0.131342 9 1 0 -1.185152 -3.863560 -1.341585 10 6 0 -0.074127 2.486795 -0.098297 11 1 0 -0.280925 3.386354 -0.644666 12 1 0 0.458933 2.604731 0.828346 13 6 0 -0.439313 1.303583 -0.538339 14 1 0 -1.072853 1.239525 -1.406977 15 6 0 -0.286724 -2.562799 0.024959 16 1 0 0.347022 -2.498728 0.893429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086369 0.000000 3 H 1.086708 1.746302 0.000000 4 C 1.539725 2.154927 2.149107 0.000000 5 H 2.154846 3.045778 2.490581 1.086390 0.000000 6 H 2.149108 2.490616 3.037830 1.086695 1.746265 7 C 3.804719 4.039976 4.012685 2.519757 2.820981 8 H 4.638790 4.718695 4.755567 3.497988 3.865607 9 H 4.253778 4.655582 4.544361 2.777378 2.754672 10 C 2.519798 2.820727 2.855301 3.804785 4.039926 11 H 3.497996 3.865375 3.816759 4.638842 4.718580 12 H 2.777684 2.754691 2.930544 4.254077 4.655768 13 C 1.524187 2.161439 2.136443 2.550779 2.758616 14 H 2.216583 2.971582 2.885354 2.629207 2.539240 15 C 2.550881 2.758859 2.773878 1.524349 2.161753 16 H 2.629321 2.539627 2.632391 2.216732 2.971779 6 7 8 9 10 6 H 0.000000 7 C 2.855191 0.000000 8 H 3.816740 1.072614 0.000000 9 H 2.930179 1.075475 1.824402 0.000000 10 C 4.012729 6.267382 7.145537 6.565603 0.000000 11 H 4.755650 7.145541 8.070834 7.339249 1.072609 12 H 4.544618 6.565818 7.339459 7.017863 1.075514 13 C 2.773834 5.055413 5.986570 5.282125 1.314149 14 H 2.632424 5.100493 6.114975 5.104739 2.065376 15 C 2.136579 1.314007 2.091333 2.089640 5.055570 16 H 2.885560 2.065286 2.411744 3.034075 5.100620 11 12 13 14 15 11 H 0.000000 12 H 1.824305 0.000000 13 C 2.091489 2.089895 0.000000 14 H 2.411876 3.034276 1.077037 0.000000 15 C 5.986723 5.282499 3.910179 4.138370 0.000000 16 H 6.115083 5.105101 4.138340 4.613291 1.077023 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632895 -0.435449 0.049799 2 1 0 -0.620471 -1.172072 -0.748594 3 1 0 -0.603205 -0.983943 0.987460 4 6 0 0.632900 0.435531 -0.049748 5 1 0 0.620270 1.172223 0.748606 6 1 0 0.603232 0.984011 -0.987403 7 6 0 3.131471 0.116182 0.016088 8 1 0 4.003352 -0.499545 -0.089765 9 1 0 3.304914 1.171293 0.131431 10 6 0 -3.131517 -0.116220 -0.016252 11 1 0 -4.003403 0.499461 0.089786 12 1 0 -3.305178 -1.171333 -0.131610 13 6 0 -1.916790 0.384758 0.004838 14 1 0 -1.790333 1.454342 0.002188 15 6 0 1.916899 -0.384811 -0.004767 16 1 0 1.790418 -1.454378 -0.001854 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1540382 1.2677177 1.2144920 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 210.8869718535 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) = -231.682659018 A.U. after 12 cycles Convg = 0.4133D-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 0.000555956 0.001586189 0.002426683 2 1 -0.000543947 0.001377586 -0.000264774 3 1 -0.000359842 0.000428996 -0.000141786 4 6 -0.000530245 -0.001614930 -0.002391736 5 1 0.000552486 -0.001409570 0.000281355 6 1 0.000353032 -0.000433613 0.000149791 7 6 -0.001788382 -0.001134598 -0.003459033 8 1 0.005570343 -0.000673035 -0.002458278 9 1 -0.004764167 -0.000108884 0.002719021 10 6 0.001783945 0.000988756 0.003413343 11 1 -0.005590866 0.000665759 0.002443991 12 1 0.004736180 0.000076885 -0.002732092 13 6 -0.002545965 -0.004781636 -0.001013727 14 1 0.004886847 -0.000551725 -0.003406489 15 6 0.002569868 0.005020116 0.001017630 16 1 -0.004885243 0.000563705 0.003416100 ------------------------------------------------------------------- Cartesian Forces: Max 0.005590866 RMS 0.002601880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005337547 RMS 0.001997286 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 Trust test= 9.14D-01 RLast= 7.48D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00237 0.00237 0.00237 0.01251 0.01326 Eigenvalues --- 0.02681 0.02682 0.02688 0.03449 0.03915 Eigenvalues --- 0.04011 0.05322 0.05353 0.09208 0.09343 Eigenvalues --- 0.12789 0.12829 0.15979 0.15999 0.16000 Eigenvalues --- 0.16000 0.16016 0.16669 0.20252 0.21956 Eigenvalues --- 0.22000 0.24224 0.28519 0.28675 0.29827 Eigenvalues --- 0.36856 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37240 0.37441 Eigenvalues --- 0.53925 0.547001000.000001000.000001000.00000 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=-1.92626811D-03. Quartic linear search produced a step of 0.44435. Iteration 1 RMS(Cart)= 0.06161409 RMS(Int)= 0.00262709 Iteration 2 RMS(Cart)= 0.00339608 RMS(Int)= 0.00016833 Iteration 3 RMS(Cart)= 0.00000739 RMS(Int)= 0.00016823 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05294 -0.00017 -0.00330 0.00210 -0.00120 2.05174 R2 2.05358 -0.00039 0.00272 -0.00279 -0.00007 2.05351 R3 2.90966 0.00145 0.00487 0.00151 0.00638 2.91604 R4 2.88030 -0.00351 0.00981 -0.02580 -0.01598 2.86431 R5 2.05298 -0.00018 -0.00331 0.00206 -0.00125 2.05173 R6 2.05356 -0.00038 0.00273 -0.00276 -0.00003 2.05352 R7 2.88060 -0.00360 0.00999 -0.02629 -0.01630 2.86430 R8 2.02695 0.00039 0.00114 -0.00030 0.00084 2.02779 R9 2.03235 0.00003 -0.00005 -0.00039 -0.00044 2.03191 R10 2.48311 0.00307 -0.00807 0.01431 0.00624 2.48936 R11 2.02694 0.00039 0.00118 -0.00032 0.00086 2.02779 R12 2.03243 0.00000 -0.00008 -0.00047 -0.00054 2.03188 R13 2.48338 0.00286 -0.00761 0.01333 0.00572 2.48910 R14 2.03531 -0.00009 -0.00107 0.00081 -0.00027 2.03504 R15 2.03528 -0.00009 -0.00101 0.00079 -0.00022 2.03506 A1 1.86667 0.00005 -0.00040 0.00840 0.00796 1.87463 A2 1.90355 0.00076 -0.00521 0.00773 0.00217 1.90572 A3 1.93140 -0.00073 -0.01169 -0.00871 -0.02041 1.91099 A4 1.89530 0.00090 -0.01055 0.02495 0.01410 1.90940 A5 1.89661 0.00029 0.01869 -0.00817 0.01068 1.90728 A6 1.96728 -0.00118 0.00902 -0.02202 -0.01316 1.95412 A7 1.90342 0.00077 -0.00525 0.00795 0.00234 1.90575 A8 1.89531 0.00090 -0.01049 0.02496 0.01418 1.90949 A9 1.96724 -0.00116 0.00887 -0.02187 -0.01316 1.95408 A10 1.86660 0.00005 -0.00045 0.00856 0.00807 1.87467 A11 1.93161 -0.00076 -0.01137 -0.00936 -0.02074 1.91088 A12 1.89661 0.00028 0.01853 -0.00803 0.01066 1.90727 A13 2.02937 -0.00013 0.00223 -0.00186 0.00023 2.02960 A14 2.13047 -0.00091 -0.00503 -0.00535 -0.01051 2.11997 A15 2.12330 0.00105 0.00319 0.00723 0.01029 2.13359 A16 2.02914 -0.00010 0.00212 -0.00148 0.00050 2.02965 A17 2.13053 -0.00092 -0.00513 -0.00535 -0.01062 2.11991 A18 2.12347 0.00102 0.00341 0.00685 0.01012 2.13359 A19 2.18212 -0.00164 0.00676 -0.01250 -0.00606 2.17605 A20 2.02147 0.00043 0.00269 0.00069 0.00305 2.02453 A21 2.07953 0.00120 -0.00899 0.01235 0.00303 2.08256 A22 2.18202 -0.00162 0.00685 -0.01262 -0.00606 2.17596 A23 2.02149 0.00041 0.00281 0.00041 0.00293 2.02442 A24 2.07961 0.00121 -0.00925 0.01272 0.00316 2.08277 D1 3.14143 0.00001 -0.00009 0.00028 0.00019 -3.14157 D2 1.11324 -0.00097 0.00943 -0.02798 -0.01876 1.09449 D3 -0.98916 -0.00120 -0.01234 -0.02102 -0.03338 -1.02254 D4 -1.11342 0.00098 -0.00957 0.02823 0.01886 -1.09456 D5 3.14157 0.00000 -0.00005 -0.00003 -0.00008 3.14149 D6 1.03917 -0.00024 -0.02182 0.00693 -0.01471 1.02446 D7 0.98899 0.00121 0.01244 0.02100 0.03346 1.02245 D8 -1.03919 0.00023 0.02196 -0.00726 0.01452 -1.02468 D9 3.14159 -0.00001 0.00019 -0.00030 -0.00011 3.14148 D10 0.92323 -0.00040 0.01169 -0.08406 -0.07247 0.85077 D11 -2.23099 -0.00022 -0.01649 -0.03277 -0.04953 -2.28052 D12 -1.12142 -0.00021 0.00742 -0.08437 -0.07665 -1.19806 D13 2.00755 -0.00003 -0.02075 -0.03308 -0.05371 1.95384 D14 3.06010 -0.00079 0.00285 -0.09612 -0.09321 2.96689 D15 -0.09412 -0.00061 -0.02533 -0.04484 -0.07028 -0.16439 D16 -3.06032 0.00079 -0.00223 0.09449 0.09219 -2.96813 D17 0.09385 0.00061 0.02463 0.04580 0.07052 0.16437 D18 -0.92349 0.00040 -0.01099 0.08232 0.07142 -0.85206 D19 2.23068 0.00023 0.01586 0.03362 0.04976 2.28044 D20 1.12120 0.00020 -0.00670 0.08253 0.07554 1.19674 D21 -2.00781 0.00003 0.02015 0.03384 0.05387 -1.95394 D22 -2.98992 -0.00533 -0.10697 -0.05127 -0.15837 3.13489 D23 0.13871 -0.00515 -0.13499 -0.00118 -0.13604 0.00267 D24 0.14140 -0.00481 -0.09035 -0.04850 -0.13898 0.00242 D25 -3.01315 -0.00463 -0.11837 0.00160 -0.11665 -3.12980 D26 2.98974 0.00534 0.10653 0.05278 0.15943 -3.13401 D27 -0.13884 0.00516 0.13591 0.00001 0.13579 -0.00305 D28 -0.14118 0.00479 0.08965 0.04923 0.13901 -0.00217 D29 3.01342 0.00462 0.11903 -0.00354 0.11537 3.12879 Item Value Threshold Converged? Maximum Force 0.005338 0.000450 NO RMS Force 0.001997 0.000300 NO Maximum Displacement 0.211606 0.001800 NO RMS Displacement 0.061970 0.001200 NO Predicted change in Energy=-3.323078D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001599 -0.031911 0.067782 2 1 0 -0.227212 -0.008023 1.128864 3 1 0 1.075333 -0.167315 -0.030293 4 6 0 -0.727173 -1.227128 -0.581454 5 1 0 -0.498366 -1.251065 -1.642527 6 1 0 -1.800925 -1.091859 -0.483337 7 6 0 -0.649546 -3.731815 -0.423191 8 1 0 -0.334268 -4.634153 0.064497 9 1 0 -1.230897 -3.853106 -1.319553 10 6 0 -0.077051 2.472725 -0.089968 11 1 0 -0.392902 3.374990 -0.577431 12 1 0 0.503370 2.594103 0.806965 13 6 0 -0.396444 1.286529 -0.565236 14 1 0 -0.990027 1.219766 -1.461288 15 6 0 -0.328973 -2.545551 0.051491 16 1 0 0.264709 -2.478657 0.947482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085734 0.000000 3 H 1.086673 1.750897 0.000000 4 C 1.543101 2.159019 2.162408 0.000000 5 H 2.159042 3.049473 2.500068 1.085727 0.000000 6 H 2.162480 2.500093 3.054978 1.086678 1.750923 7 C 3.788711 4.056336 3.979350 2.510882 2.768349 8 H 4.614483 4.748202 4.684933 3.489906 3.792907 9 H 4.247974 4.667633 4.534969 2.773858 2.722413 10 C 2.510831 2.768069 2.881208 3.788552 4.056422 11 H 3.489828 3.792581 3.873370 4.614243 4.748256 12 H 2.773827 2.721843 2.941696 4.247794 4.667848 13 C 1.515729 2.138803 2.136809 2.535373 2.758682 14 H 2.210899 2.966182 2.870096 2.613521 2.525784 15 C 2.535337 2.758648 2.763109 1.515725 2.138711 16 H 2.613363 2.525652 2.637320 2.210837 2.966044 6 7 8 9 10 6 H 0.000000 7 C 2.880739 0.000000 8 H 3.872861 1.073058 0.000000 9 H 2.940863 1.075243 1.824712 0.000000 10 C 3.979038 6.239800 7.113208 6.546707 0.000000 11 H 4.684455 7.113109 8.035041 7.314257 1.073063 12 H 4.534421 6.546735 7.314409 7.006873 1.075226 13 C 2.763332 5.026729 5.954402 5.261288 1.317176 14 H 2.637718 5.070673 6.084933 5.080565 2.069770 15 C 2.136798 1.317312 2.088649 2.098316 5.026587 16 H 2.870069 2.070027 2.405119 3.043912 5.070432 11 12 13 14 15 11 H 0.000000 12 H 1.824730 0.000000 13 C 2.088500 2.098178 0.000000 14 H 2.404735 3.043683 1.076897 0.000000 15 C 5.954195 5.261139 3.881977 4.111339 0.000000 16 H 6.084652 5.080315 4.111212 4.588558 1.076909 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.629983 0.439191 0.074867 2 1 0 0.654148 1.168230 -0.729332 3 1 0 0.577831 0.989057 1.010701 4 6 0 -0.629943 -0.439132 -0.074457 5 1 0 -0.654157 -1.168165 0.729737 6 1 0 -0.577927 -0.988967 -1.010323 7 6 0 -3.117634 -0.115642 0.031718 8 1 0 -3.983783 0.517448 0.052650 9 1 0 -3.299800 -1.173855 0.087811 10 6 0 3.117552 0.115528 -0.032433 11 1 0 3.983586 -0.517705 -0.053958 12 1 0 3.299742 1.173662 -0.089618 13 6 0 1.901850 -0.384890 0.048829 14 1 0 1.773078 -1.453193 0.091869 15 6 0 -1.901783 0.384979 -0.048249 16 1 0 -1.772872 1.453282 -0.091182 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8988453 1.2801227 1.2260365 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 211.3280148438 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) = -231.685689973 A.U. after 12 cycles Convg = 0.3889D-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 -0.000665971 0.000502811 -0.000949794 2 1 0.000454544 -0.000205401 -0.000106724 3 1 -0.000578914 -0.001424673 -0.000388882 4 6 0.000691939 -0.000510669 0.000923836 5 1 -0.000457608 0.000222226 0.000098401 6 1 0.000587812 0.001427472 0.000387350 7 6 0.001555626 0.001104746 0.000871385 8 1 -0.000534033 -0.000401464 0.000134432 9 1 0.000024693 0.000383433 0.000158715 10 6 -0.001530377 -0.000954293 -0.000792104 11 1 0.000557866 0.000405913 -0.000137532 12 1 0.000003338 -0.000371833 -0.000161312 13 6 -0.000965419 0.003329702 0.001285841 14 1 0.001056543 0.000260404 -0.000321469 15 6 0.000820505 -0.003476300 -0.001286477 16 1 -0.001020543 -0.000292074 0.000284335 ------------------------------------------------------------------- Cartesian Forces: Max 0.003476300 RMS 0.001009601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002622719 RMS 0.000803963 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 Trust test= 9.12D-01 RLast= 4.68D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00222 0.00237 0.00237 0.01251 0.01349 Eigenvalues --- 0.02681 0.02682 0.02683 0.03693 0.04013 Eigenvalues --- 0.04091 0.05315 0.05379 0.09105 0.09385 Eigenvalues --- 0.12698 0.12771 0.15999 0.16000 0.16000 Eigenvalues --- 0.16015 0.16086 0.16690 0.20209 0.21956 Eigenvalues --- 0.22000 0.24458 0.28519 0.28776 0.30872 Eigenvalues --- 0.36854 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37237 0.37451 Eigenvalues --- 0.53929 0.548971000.000001000.000001000.00000 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=-7.63217589D-04. Quartic linear search produced a step of -0.03692. Iteration 1 RMS(Cart)= 0.06101276 RMS(Int)= 0.00146162 Iteration 2 RMS(Cart)= 0.00195191 RMS(Int)= 0.00003432 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00003430 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05174 -0.00020 0.00004 -0.00042 -0.00038 2.05136 R2 2.05351 -0.00036 0.00000 -0.00107 -0.00107 2.05245 R3 2.91604 -0.00025 -0.00024 0.00016 -0.00008 2.91596 R4 2.86431 0.00261 0.00059 0.00615 0.00674 2.87105 R5 2.05173 -0.00020 0.00005 -0.00041 -0.00036 2.05136 R6 2.05352 -0.00037 0.00000 -0.00109 -0.00109 2.05244 R7 2.86430 0.00262 0.00060 0.00614 0.00674 2.87105 R8 2.02779 0.00024 -0.00003 0.00087 0.00084 2.02863 R9 2.03191 -0.00019 0.00002 -0.00041 -0.00040 2.03152 R10 2.48936 -0.00165 -0.00023 -0.00084 -0.00108 2.48828 R11 2.02779 0.00024 -0.00003 0.00087 0.00084 2.02863 R12 2.03188 -0.00017 0.00002 -0.00039 -0.00037 2.03151 R13 2.48910 -0.00146 -0.00021 -0.00060 -0.00081 2.48830 R14 2.03504 -0.00033 0.00001 -0.00079 -0.00078 2.03426 R15 2.03506 -0.00034 0.00001 -0.00082 -0.00081 2.03425 A1 1.87463 0.00034 -0.00029 -0.00057 -0.00090 1.87373 A2 1.90572 -0.00059 -0.00008 -0.00265 -0.00274 1.90298 A3 1.91099 -0.00050 0.00075 -0.00125 -0.00049 1.91050 A4 1.90940 -0.00163 -0.00052 -0.00976 -0.01031 1.89909 A5 1.90728 0.00027 -0.00039 0.00575 0.00538 1.91266 A6 1.95412 0.00204 0.00049 0.00811 0.00861 1.96273 A7 1.90575 -0.00060 -0.00009 -0.00268 -0.00277 1.90298 A8 1.90949 -0.00164 -0.00052 -0.00984 -0.01039 1.89910 A9 1.95408 0.00204 0.00049 0.00816 0.00866 1.96274 A10 1.87467 0.00034 -0.00030 -0.00059 -0.00093 1.87374 A11 1.91088 -0.00048 0.00077 -0.00115 -0.00037 1.91050 A12 1.90727 0.00027 -0.00039 0.00572 0.00535 1.91262 A13 2.02960 0.00000 -0.00001 -0.00029 -0.00033 2.02926 A14 2.11997 0.00075 0.00039 0.00350 0.00386 2.12382 A15 2.13359 -0.00074 -0.00038 -0.00310 -0.00351 2.13008 A16 2.02965 -0.00002 -0.00002 -0.00032 -0.00038 2.02927 A17 2.11991 0.00076 0.00039 0.00355 0.00390 2.12381 A18 2.13359 -0.00074 -0.00037 -0.00310 -0.00351 2.13008 A19 2.17605 0.00033 0.00022 0.00034 0.00045 2.17651 A20 2.02453 0.00010 -0.00011 0.00091 0.00069 2.02522 A21 2.08256 -0.00042 -0.00011 -0.00101 -0.00123 2.08133 A22 2.17596 0.00034 0.00022 0.00039 0.00052 2.17648 A23 2.02442 0.00012 -0.00011 0.00102 0.00082 2.02525 A24 2.08277 -0.00046 -0.00012 -0.00122 -0.00142 2.08135 D1 -3.14157 -0.00001 -0.00001 0.00002 0.00001 -3.14156 D2 1.09449 0.00087 0.00069 0.00791 0.00857 1.10306 D3 -1.02254 0.00031 0.00123 0.00207 0.00330 -1.01924 D4 -1.09456 -0.00087 -0.00070 -0.00779 -0.00846 -1.10302 D5 3.14149 0.00000 0.00000 0.00010 0.00011 -3.14158 D6 1.02446 -0.00056 0.00054 -0.00574 -0.00516 1.01930 D7 1.02245 -0.00031 -0.00124 -0.00190 -0.00313 1.01932 D8 -1.02468 0.00057 -0.00054 0.00600 0.00543 -1.01925 D9 3.14148 0.00001 0.00000 0.00016 0.00016 -3.14155 D10 0.85077 -0.00013 0.00268 -0.10998 -0.10730 0.74347 D11 -2.28052 -0.00060 0.00183 -0.13699 -0.13517 -2.41568 D12 -1.19806 -0.00041 0.00283 -0.11190 -0.10905 -1.30711 D13 1.95384 -0.00088 0.00198 -0.13891 -0.13692 1.81692 D14 2.96689 0.00012 0.00344 -0.10884 -0.10540 2.86149 D15 -0.16439 -0.00035 0.00259 -0.13585 -0.13328 -0.29767 D16 -2.96813 -0.00011 -0.00340 0.10950 0.10610 -2.86203 D17 0.16437 0.00033 -0.00260 0.13435 0.13177 0.29614 D18 -0.85206 0.00014 -0.00264 0.11071 0.10806 -0.74400 D19 2.28044 0.00058 -0.00184 0.13556 0.13373 2.41417 D20 1.19674 0.00043 -0.00279 0.11264 0.10983 1.30657 D21 -1.95394 0.00087 -0.00199 0.13749 0.13550 -1.81844 D22 3.13489 0.00067 0.00585 0.01346 0.01930 -3.12900 D23 0.00267 0.00022 0.00502 -0.01218 -0.00714 -0.00448 D24 0.00242 0.00017 0.00513 -0.00224 0.00289 0.00531 D25 -3.12980 -0.00029 0.00431 -0.02787 -0.02356 3.12983 D26 -3.13401 -0.00071 -0.00589 -0.01519 -0.02107 3.12810 D27 -0.00305 -0.00022 -0.00501 0.01267 0.00765 0.00459 D28 -0.00217 -0.00016 -0.00513 0.00176 -0.00336 -0.00554 D29 3.12879 0.00032 -0.00426 0.02962 0.02535 -3.12904 Item Value Threshold Converged? Maximum Force 0.002623 0.000450 NO RMS Force 0.000804 0.000300 NO Maximum Displacement 0.157649 0.001800 NO RMS Displacement 0.060972 0.001200 NO Predicted change in Energy=-4.577335D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026975 -0.033277 0.039342 2 1 0 -0.145330 0.005671 1.110407 3 1 0 1.089489 -0.199928 -0.112052 4 6 0 -0.753004 -1.225784 -0.552767 5 1 0 -0.580673 -1.264758 -1.623825 6 1 0 -1.815518 -1.059145 -0.401388 7 6 0 -0.624474 -3.733713 -0.435687 8 1 0 -0.326124 -4.640980 0.054482 9 1 0 -1.163120 -3.846799 -1.359142 10 6 0 -0.102145 2.474663 -0.077426 11 1 0 -0.399815 3.381924 -0.568023 12 1 0 0.435884 2.587767 0.846381 13 6 0 -0.375087 1.291414 -0.586594 14 1 0 -0.906603 1.230625 -1.520731 15 6 0 -0.350997 -2.550475 0.073203 16 1 0 0.181769 -2.489677 1.006622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085534 0.000000 3 H 1.086108 1.749701 0.000000 4 C 1.543060 2.156825 2.154389 0.000000 5 H 2.156829 3.046234 2.491739 1.085534 0.000000 6 H 2.154397 2.491763 3.043194 1.086103 1.749706 7 C 3.787251 4.074675 3.940818 2.513948 2.740315 8 H 4.621238 4.768546 4.664187 3.494931 3.778940 9 H 4.232616 4.687866 4.464208 2.772752 2.660119 10 C 2.513975 2.740206 2.928246 3.787199 4.074753 11 H 3.494945 3.779017 3.905842 4.621250 4.768552 12 H 2.772795 2.659838 3.019443 4.232522 4.687992 13 C 1.519295 2.141433 2.143426 2.545634 2.766249 14 H 2.214237 3.000489 2.831120 2.644710 2.518689 15 C 2.545642 2.766220 2.763040 1.519294 2.141430 16 H 2.644522 2.518835 2.705243 2.214254 3.000167 6 7 8 9 10 6 H 0.000000 7 C 2.927982 0.000000 8 H 3.905849 1.073505 0.000000 9 H 3.018929 1.075033 1.824724 0.000000 10 C 3.940608 6.240602 7.120389 6.536769 0.000000 11 H 4.664233 7.120413 8.047356 7.311836 1.073506 12 H 4.463822 6.536756 7.311809 6.987474 1.075029 13 C 2.763018 5.033574 5.967133 5.255384 1.316749 14 H 2.705938 5.089358 6.106881 5.086467 2.068312 15 C 2.143391 1.316743 2.090737 2.095617 5.033550 16 H 2.831620 2.068311 2.406788 3.040945 5.089248 11 12 13 14 15 11 H 0.000000 12 H 1.824724 0.000000 13 C 2.090739 2.095621 0.000000 14 H 2.406777 3.040942 1.076483 0.000000 15 C 5.967153 5.255333 3.898208 4.140778 0.000000 16 H 6.106837 5.086325 4.140662 4.627388 1.076479 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628961 0.429454 0.123585 2 1 0 0.671662 1.217298 -0.621977 3 1 0 0.541631 0.907126 1.095096 4 6 0 -0.628952 -0.429432 -0.123403 5 1 0 -0.671678 -1.217255 0.622179 6 1 0 -0.541635 -0.907115 -1.094904 7 6 0 -3.117536 -0.120181 0.053376 8 1 0 -3.991426 0.502959 0.073980 9 1 0 -3.286148 -1.178921 0.132981 10 6 0 3.117515 0.120132 -0.053856 11 1 0 3.991444 -0.502983 -0.073658 12 1 0 3.286104 1.178817 -0.134170 13 6 0 1.908911 -0.387369 0.070838 14 1 0 1.792812 -1.453896 0.159485 15 6 0 -1.908907 0.387388 -0.070720 16 1 0 -1.792715 1.454019 -0.157932 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6806928 1.2764953 1.2246955 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 211.1197667136 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) = -231.686469149 A.U. after 11 cycles Convg = 0.2764D-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 -0.000118349 0.000297424 0.000459150 2 1 0.000751084 0.000297484 0.000023636 3 1 0.000191303 -0.000005889 -0.000604620 4 6 0.000082812 -0.000296282 -0.000436428 5 1 -0.000749756 -0.000297595 -0.000022902 6 1 -0.000193179 0.000015314 0.000597622 7 6 0.000377305 0.000761430 0.000264562 8 1 -0.000223637 0.000138553 0.000005722 9 1 0.000671640 0.000093007 -0.000401557 10 6 -0.000351161 -0.000770206 -0.000283780 11 1 0.000202172 -0.000139899 0.000007857 12 1 -0.000689968 -0.000093304 0.000414574 13 6 0.000937011 0.000260042 0.000181308 14 1 0.000132127 -0.000252003 -0.000178833 15 6 -0.000859813 -0.000258928 -0.000223193 16 1 -0.000159591 0.000250852 0.000196882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000937011 RMS 0.000402363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001021966 RMS 0.000431797 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 11 12 Trust test= 1.70D+00 RLast= 4.25D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00000 0.00237 0.00237 0.01250 0.01672 Eigenvalues --- 0.02681 0.02682 0.03329 0.03796 0.03965 Eigenvalues --- 0.04072 0.05324 0.05658 0.09162 0.10527 Eigenvalues --- 0.12749 0.13588 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16293 0.17597 0.20398 0.21966 Eigenvalues --- 0.22000 0.25581 0.28519 0.28871 0.36780 Eigenvalues --- 0.37085 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37362 0.53914 Eigenvalues --- 0.54501 6.999331000.000001000.000001000.00000 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=-1.83121690D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10269677 RMS(Int)= 0.03575491 Iteration 2 RMS(Cart)= 0.04201088 RMS(Int)= 0.00076260 Iteration 3 RMS(Cart)= 0.00091639 RMS(Int)= 0.00015962 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00015962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05136 -0.00009 0.00000 -0.00129 -0.00129 2.05007 R2 2.05245 0.00027 0.00000 -0.00238 -0.00238 2.05006 R3 2.91596 0.00023 0.00000 0.00003 0.00003 2.91599 R4 2.87105 -0.00099 0.00000 0.01658 0.01658 2.88763 R5 2.05136 -0.00009 0.00000 -0.00126 -0.00126 2.05010 R6 2.05244 0.00027 0.00000 -0.00243 -0.00243 2.05000 R7 2.87105 -0.00098 0.00000 0.01664 0.01664 2.88769 R8 2.02863 -0.00018 0.00000 0.00183 0.00183 2.03046 R9 2.03152 0.00000 0.00000 -0.00109 -0.00109 2.03042 R10 2.48828 -0.00101 0.00000 -0.00504 -0.00504 2.48324 R11 2.02863 -0.00018 0.00000 0.00181 0.00181 2.03044 R12 2.03151 0.00000 0.00000 -0.00102 -0.00102 2.03049 R13 2.48830 -0.00102 0.00000 -0.00430 -0.00430 2.48400 R14 2.03426 0.00010 0.00000 -0.00197 -0.00197 2.03229 R15 2.03425 0.00011 0.00000 -0.00205 -0.00205 2.03220 A1 1.87373 -0.00014 0.00000 -0.00267 -0.00289 1.87084 A2 1.90298 0.00029 0.00000 -0.00567 -0.00583 1.89715 A3 1.91050 0.00019 0.00000 -0.00002 -0.00002 1.91049 A4 1.89909 0.00038 0.00000 -0.02658 -0.02671 1.87237 A5 1.91266 -0.00008 0.00000 0.01207 0.01225 1.92491 A6 1.96273 -0.00062 0.00000 0.02161 0.02163 1.98435 A7 1.90298 0.00029 0.00000 -0.00578 -0.00594 1.89704 A8 1.89910 0.00037 0.00000 -0.02680 -0.02693 1.87217 A9 1.96274 -0.00062 0.00000 0.02172 0.02174 1.98448 A10 1.87374 -0.00014 0.00000 -0.00277 -0.00299 1.87075 A11 1.91050 0.00019 0.00000 0.00027 0.00027 1.91077 A12 1.91262 -0.00007 0.00000 0.01207 0.01226 1.92488 A13 2.02926 0.00004 0.00000 -0.00069 -0.00080 2.02846 A14 2.12382 0.00007 0.00000 0.01082 0.01071 2.13453 A15 2.13008 -0.00012 0.00000 -0.01031 -0.01042 2.11965 A16 2.02927 0.00004 0.00000 -0.00084 -0.00097 2.02830 A17 2.12381 0.00007 0.00000 0.01093 0.01080 2.13462 A18 2.13008 -0.00012 0.00000 -0.01030 -0.01043 2.11965 A19 2.17651 -0.00021 0.00000 0.00037 -0.00010 2.17641 A20 2.02522 -0.00016 0.00000 0.00097 0.00050 2.02571 A21 2.08133 0.00037 0.00000 -0.00220 -0.00266 2.07867 A22 2.17648 -0.00021 0.00000 0.00060 0.00020 2.17667 A23 2.02525 -0.00016 0.00000 0.00137 0.00097 2.02621 A24 2.08135 0.00037 0.00000 -0.00273 -0.00313 2.07822 D1 -3.14156 0.00000 0.00000 -0.00011 -0.00011 3.14152 D2 1.10306 -0.00020 0.00000 0.02138 0.02116 1.12422 D3 -1.01924 0.00003 0.00000 0.01052 0.01051 -1.00873 D4 -1.10302 0.00021 0.00000 -0.02130 -0.02108 -1.12410 D5 -3.14158 0.00000 0.00000 0.00019 0.00018 -3.14140 D6 1.01930 0.00024 0.00000 -0.01067 -0.01047 1.00883 D7 1.01932 -0.00004 0.00000 -0.01038 -0.01036 1.00896 D8 -1.01925 -0.00024 0.00000 0.01111 0.01090 -1.00835 D9 -3.14155 0.00000 0.00000 0.00025 0.00025 -3.14130 D10 0.74347 -0.00076 0.00000 -0.25431 -0.25433 0.48913 D11 -2.41568 -0.00055 0.00000 -0.31198 -0.31203 -2.72771 D12 -1.30711 -0.00066 0.00000 -0.25811 -0.25802 -1.56513 D13 1.81692 -0.00045 0.00000 -0.31577 -0.31571 1.50121 D14 2.86149 -0.00067 0.00000 -0.24715 -0.24718 2.61431 D15 -0.29767 -0.00046 0.00000 -0.30481 -0.30487 -0.60254 D16 -2.86203 0.00066 0.00000 0.24822 0.24824 -2.61379 D17 0.29614 0.00047 0.00000 0.30183 0.30189 0.59803 D18 -0.74400 0.00074 0.00000 0.25552 0.25554 -0.48846 D19 2.41417 0.00056 0.00000 0.30913 0.30919 2.72336 D20 1.30657 0.00065 0.00000 0.25937 0.25927 1.56585 D21 -1.81844 0.00046 0.00000 0.31298 0.31292 -1.50552 D22 -3.12900 0.00007 0.00000 0.04650 0.04646 -3.08254 D23 -0.00448 0.00026 0.00000 -0.00867 -0.00863 -0.01311 D24 0.00531 0.00058 0.00000 0.01728 0.01724 0.02255 D25 3.12983 0.00077 0.00000 -0.03789 -0.03785 3.09198 D26 3.12810 -0.00004 0.00000 -0.04969 -0.04965 3.07845 D27 0.00459 -0.00025 0.00000 0.00967 0.00963 0.01423 D28 -0.00554 -0.00059 0.00000 -0.01815 -0.01812 -0.02365 D29 -3.12904 -0.00080 0.00000 0.04120 0.04117 -3.08788 Item Value Threshold Converged? Maximum Force 0.001022 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.372190 0.001800 NO RMS Displacement 0.143492 0.001200 NO Predicted change in Energy=-1.807903D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080224 -0.039853 -0.031703 2 1 0 0.045150 0.028743 1.050409 3 1 0 1.101701 -0.282706 -0.304645 4 6 0 -0.807184 -1.219317 -0.481643 5 1 0 -0.772093 -1.287776 -1.563781 6 1 0 -1.828590 -0.976193 -0.208800 7 6 0 -0.564190 -3.727151 -0.455623 8 1 0 -0.312855 -4.651935 0.030273 9 1 0 -0.990118 -3.807854 -1.438743 10 6 0 -0.162533 2.468159 -0.057208 11 1 0 -0.410633 3.393311 -0.544048 12 1 0 0.263209 2.548543 0.926058 13 6 0 -0.326237 1.301542 -0.640344 14 1 0 -0.709648 1.268009 -1.644558 15 6 0 -0.401111 -2.560759 0.127234 16 1 0 -0.013863 -2.527231 1.129925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084851 0.000000 3 H 1.084846 1.746274 0.000000 4 C 1.543073 2.152048 2.133638 0.000000 5 H 2.151980 3.038930 2.471172 1.084869 0.000000 6 H 2.133464 2.471114 3.012759 1.084815 1.746208 7 C 3.767114 4.092209 3.829124 2.519713 2.687339 8 H 4.629217 4.803914 4.604704 3.505607 3.750930 9 H 4.162118 4.689044 4.253064 2.765869 2.532581 10 C 2.519862 2.687135 3.037560 3.767386 4.092477 11 H 3.505718 3.751046 3.982157 4.630064 4.804486 12 H 2.765969 2.532273 3.199011 4.162228 4.689189 13 C 1.528070 2.148625 2.159061 2.571231 2.784976 14 H 2.221645 3.060775 2.735155 2.747486 2.557824 15 C 2.571363 2.785125 2.763058 1.528101 2.148871 16 H 2.746867 2.557892 2.887969 2.221969 3.060590 6 7 8 9 10 6 H 0.000000 7 C 3.037664 0.000000 8 H 3.983176 1.074472 0.000000 9 H 3.199079 1.074455 1.824600 0.000000 10 C 3.829136 6.221088 7.122218 6.479342 0.000000 11 H 4.606035 7.122667 8.066312 7.279634 1.074465 12 H 4.252916 6.479041 7.278817 6.896876 1.074490 13 C 2.762493 5.037708 5.991143 5.213838 1.314474 14 H 2.889614 5.136765 6.165083 5.087771 2.063825 15 C 2.159043 1.314073 2.095282 2.086734 5.037951 16 H 2.736995 2.063160 2.411016 3.031686 5.136663 11 12 13 14 15 11 H 0.000000 12 H 1.824529 0.000000 13 C 2.095685 2.087121 0.000000 14 H 2.411937 3.032208 1.075441 0.000000 15 C 5.991800 5.213868 3.938547 4.230119 0.000000 16 H 6.165422 5.087418 4.229767 4.752443 1.075395 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621609 0.389074 0.239378 2 1 0 0.698094 1.307989 -0.332153 3 1 0 0.448589 0.668043 1.273366 4 6 0 -0.621696 -0.389329 -0.239534 5 1 0 -0.698043 -1.308264 0.332016 6 1 0 -0.448401 -0.668361 -1.273427 7 6 0 -3.105844 -0.137775 0.099118 8 1 0 -4.005878 0.448414 0.127596 9 1 0 -3.225880 -1.198308 0.222859 10 6 0 3.105956 0.138076 -0.099335 11 1 0 4.006576 -0.447347 -0.124563 12 1 0 3.225663 1.198658 -0.223291 13 6 0 1.925092 -0.398464 0.114037 14 1 0 1.854893 -1.458319 0.282424 15 6 0 -1.925251 0.398224 -0.114644 16 1 0 -1.854802 1.458655 -0.278951 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7878664 1.2727007 1.2289105 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 210.7575307503 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) = -231.687859306 A.U. after 12 cycles Convg = 0.3428D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001886577 -0.000033347 0.002793250 2 1 0.001037724 0.001493351 0.000446331 3 1 0.002219414 0.003675241 -0.001309204 4 6 -0.002025867 0.000026386 -0.002690384 5 1 -0.001030126 -0.001534292 -0.000426727 6 1 -0.002247493 -0.003654883 0.001298639 7 6 -0.002049345 -0.001482739 -0.002907876 8 1 0.000801010 0.001428613 -0.000123204 9 1 0.001535994 -0.000714845 -0.001184612 10 6 0.002107285 0.001041576 0.002613593 11 1 -0.000914069 -0.001442992 0.000139699 12 1 -0.001644942 0.000679114 0.001199887 13 6 0.005259303 -0.008497650 -0.002176236 14 1 -0.001787557 -0.001636602 -0.000539609 15 6 -0.004765083 0.008944315 0.002227694 16 1 0.001617176 0.001708755 0.000638760 ------------------------------------------------------------------- Cartesian Forces: Max 0.008944315 RMS 0.002646388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009974426 RMS 0.002689434 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 Trust test= 7.69D-01 RLast= 9.87D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00028 0.00237 0.00237 0.00510 0.01255 Eigenvalues --- 0.01719 0.02681 0.02686 0.03356 0.03842 Eigenvalues --- 0.03932 0.05334 0.05587 0.09314 0.10621 Eigenvalues --- 0.12876 0.13655 0.15558 0.15974 0.16000 Eigenvalues --- 0.16000 0.16162 0.17510 0.20388 0.21988 Eigenvalues --- 0.22006 0.25534 0.28519 0.28761 0.36767 Eigenvalues --- 0.36983 0.37209 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37359 0.50254 Eigenvalues --- 0.53924 7.220941000.000001000.000001000.00000 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=-4.92134191D-04. Quartic linear search produced a step of 0.25732. Iteration 1 RMS(Cart)= 0.08096119 RMS(Int)= 0.01551874 Iteration 2 RMS(Cart)= 0.01479874 RMS(Int)= 0.00074163 Iteration 3 RMS(Cart)= 0.00019757 RMS(Int)= 0.00071869 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00071869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05007 0.00051 -0.00033 0.00459 0.00426 2.05433 R2 2.05006 0.00160 -0.00061 -0.00147 -0.00209 2.04797 R3 2.91599 0.00201 0.00001 0.00109 0.00110 2.91708 R4 2.88763 -0.00995 0.00427 -0.00965 -0.00538 2.88225 R5 2.05010 0.00049 -0.00032 0.00455 0.00422 2.05433 R6 2.05000 0.00162 -0.00063 -0.00144 -0.00207 2.04794 R7 2.88769 -0.00997 0.00428 -0.01019 -0.00590 2.88179 R8 2.03046 -0.00110 0.00047 0.00177 0.00224 2.03269 R9 2.03042 0.00053 -0.00028 0.00176 0.00147 2.03190 R10 2.48324 0.00252 -0.00130 0.02827 0.02697 2.51021 R11 2.03044 -0.00109 0.00047 0.00181 0.00227 2.03272 R12 2.03049 0.00050 -0.00026 0.00157 0.00131 2.03180 R13 2.48400 0.00194 -0.00111 0.02702 0.02591 2.50991 R14 2.03229 0.00119 -0.00051 0.00146 0.00096 2.03325 R15 2.03220 0.00123 -0.00053 0.00155 0.00103 2.03323 A1 1.87084 -0.00110 -0.00074 0.00783 0.00707 1.87791 A2 1.89715 0.00240 -0.00150 -0.00612 -0.00787 1.88928 A3 1.91049 0.00165 0.00000 -0.01438 -0.01456 1.89593 A4 1.87237 0.00551 -0.00687 0.02616 0.01926 1.89163 A5 1.92491 -0.00130 0.00315 0.00225 0.00546 1.93037 A6 1.98435 -0.00680 0.00557 -0.01392 -0.00847 1.97588 A7 1.89704 0.00244 -0.00153 -0.00574 -0.00751 1.88952 A8 1.87217 0.00551 -0.00693 0.02655 0.01959 1.89177 A9 1.98448 -0.00684 0.00560 -0.01397 -0.00850 1.97599 A10 1.87075 -0.00111 -0.00077 0.00812 0.00733 1.87808 A11 1.91077 0.00162 0.00007 -0.01456 -0.01466 1.89611 A12 1.92488 -0.00127 0.00315 0.00147 0.00469 1.92957 A13 2.02846 0.00005 -0.00021 -0.00312 -0.00510 2.02336 A14 2.13453 -0.00169 0.00276 -0.01972 -0.01873 2.11581 A15 2.11965 0.00170 -0.00268 0.01971 0.01527 2.13492 A16 2.02830 0.00009 -0.00025 -0.00299 -0.00530 2.02299 A17 2.13462 -0.00170 0.00278 -0.02005 -0.01932 2.11530 A18 2.11965 0.00169 -0.00268 0.01939 0.01467 2.13431 A19 2.17641 -0.00135 -0.00002 0.00507 0.00346 2.17987 A20 2.02571 -0.00082 0.00013 0.00093 -0.00059 2.02512 A21 2.07867 0.00227 -0.00069 -0.01159 -0.01384 2.06483 A22 2.17667 -0.00138 0.00005 0.00463 0.00347 2.18014 A23 2.02621 -0.00089 0.00025 0.00091 -0.00009 2.02612 A24 2.07822 0.00236 -0.00080 -0.01001 -0.01201 2.06621 D1 3.14152 0.00002 -0.00003 0.00127 0.00125 -3.14042 D2 1.12422 -0.00281 0.00544 -0.01924 -0.01382 1.11040 D3 -1.00873 -0.00074 0.00270 -0.03108 -0.02832 -1.03706 D4 -1.12410 0.00283 -0.00542 0.02105 0.01565 -1.10845 D5 -3.14140 0.00000 0.00005 0.00054 0.00059 -3.14082 D6 1.00883 0.00207 -0.00269 -0.01130 -0.01392 0.99491 D7 1.00896 0.00073 -0.00267 0.03363 0.03091 1.03987 D8 -1.00835 -0.00209 0.00281 0.01312 0.01585 -0.99250 D9 -3.14130 -0.00002 0.00006 0.00128 0.00134 -3.13996 D10 0.48913 -0.00187 -0.06545 -0.07818 -0.14361 0.34553 D11 -2.72771 -0.00014 -0.08029 -0.16651 -0.24699 -2.97470 D12 -1.56513 -0.00075 -0.06639 -0.08039 -0.14664 -1.71177 D13 1.50121 0.00098 -0.08124 -0.16872 -0.25003 1.25118 D14 2.61431 -0.00224 -0.06360 -0.10622 -0.16966 2.44465 D15 -0.60254 -0.00051 -0.07845 -0.19454 -0.27305 -0.87558 D16 -2.61379 0.00217 0.06388 0.11333 0.17706 -2.43673 D17 0.59803 0.00058 0.07768 0.18906 0.26678 0.86481 D18 -0.48846 0.00181 0.06575 0.08560 0.15135 -0.33712 D19 2.72336 0.00021 0.07956 0.16133 0.24107 2.96443 D20 1.56585 0.00068 0.06672 0.08760 0.15419 1.72003 D21 -1.50552 -0.00091 0.08052 0.16333 0.24391 -1.26161 D22 -3.08254 -0.00150 0.01196 -0.01009 0.00155 -3.08099 D23 -0.01311 0.00001 -0.00222 -0.08749 -0.08960 -0.10271 D24 0.02255 0.00082 0.00444 -0.11675 -0.11242 -0.08987 D25 3.09198 0.00234 -0.00974 -0.19415 -0.20357 2.88841 D26 3.07845 0.00166 -0.01278 -0.00085 -0.01321 3.06524 D27 0.01423 0.00001 0.00248 0.08944 0.09178 0.10601 D28 -0.02365 -0.00085 -0.00466 0.11403 0.10951 0.08586 D29 -3.08788 -0.00250 0.01059 0.20431 0.21450 -2.87338 Item Value Threshold Converged? Maximum Force 0.009974 0.000450 NO RMS Force 0.002689 0.000300 NO Maximum Displacement 0.342848 0.001800 NO RMS Displacement 0.092294 0.001200 NO Predicted change in Energy=-6.087455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116332 -0.055014 -0.075188 2 1 0 0.148716 0.033550 1.007820 3 1 0 1.110711 -0.324115 -0.411777 4 6 0 -0.847990 -1.204646 -0.437533 5 1 0 -0.879619 -1.294195 -1.520481 6 1 0 -1.842547 -0.935330 -0.101707 7 6 0 -0.503405 -3.712195 -0.484864 8 1 0 -0.243284 -4.633098 0.006367 9 1 0 -0.948563 -3.808321 -1.458888 10 6 0 -0.221340 2.453381 -0.027972 11 1 0 -0.469441 3.375683 -0.522809 12 1 0 0.228963 2.547969 0.943778 13 6 0 -0.303375 1.288962 -0.661597 14 1 0 -0.528930 1.295369 -1.713617 15 6 0 -0.429710 -2.548037 0.150594 16 1 0 -0.195291 -2.552434 1.200675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087105 0.000000 3 H 1.083741 1.751746 0.000000 4 C 1.543653 2.148394 2.147676 0.000000 5 H 2.148571 3.035240 2.476225 1.087104 0.000000 6 H 2.147758 2.476874 3.031742 1.083721 1.751837 7 C 3.731873 4.084601 3.753638 2.531556 2.657209 8 H 4.592910 4.788963 4.536020 3.509558 3.726185 9 H 4.139558 4.695598 4.180519 2.798643 2.515825 10 C 2.531462 2.658079 3.104214 3.733844 4.087204 11 H 3.509014 3.727572 4.024638 4.596736 4.792844 12 H 2.797589 2.516515 3.296039 4.141253 4.697207 13 C 1.525222 2.137147 2.159645 2.562205 2.782524 14 H 2.219087 3.075322 2.646873 2.824936 2.620329 15 C 2.562090 2.781008 2.763149 1.524976 2.137061 16 H 2.821709 2.615883 3.044840 2.219521 3.075087 6 7 8 9 10 6 H 0.000000 7 C 3.106619 0.000000 8 H 4.030236 1.075655 0.000000 9 H 3.300791 1.075234 1.823362 0.000000 10 C 3.757275 6.188912 7.086596 6.464154 0.000000 11 H 4.543961 7.088060 8.029429 7.260558 1.075667 12 H 4.185399 6.462742 7.257374 6.896506 1.075182 13 C 2.762246 5.008275 5.959914 5.199446 1.328187 14 H 3.049567 5.156179 6.179535 5.127244 2.068092 15 C 2.158839 1.328345 2.098340 2.109018 5.008941 16 H 2.650410 2.069063 2.399550 3.036108 5.154457 11 12 13 14 15 11 H 0.000000 12 H 1.823117 0.000000 13 C 2.097914 2.108485 0.000000 14 H 2.397763 3.034000 1.075947 0.000000 15 C 5.962005 5.199257 3.924051 4.272809 0.000000 16 H 6.179654 5.124461 4.270370 4.838388 1.075938 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.605957 0.355533 -0.316708 2 1 0 -0.707191 1.333941 0.146183 3 1 0 -0.397816 0.510836 -1.368875 4 6 0 0.606678 -0.357016 0.319418 5 1 0 0.708846 -1.334995 -0.144171 6 1 0 0.398341 -0.513088 1.371412 7 6 0 3.087326 -0.150265 -0.141468 8 1 0 3.984724 0.439784 -0.201069 9 1 0 3.221482 -1.216094 -0.187717 10 6 0 -3.087892 0.151747 0.138008 11 1 0 -3.987421 -0.436187 0.185344 12 1 0 -3.220821 1.217909 0.178565 13 6 0 -1.914360 -0.407010 -0.135295 14 1 0 -1.895822 -1.447919 -0.407006 15 6 0 1.914571 0.406401 0.140081 16 1 0 1.893478 1.449476 0.403123 --------------------------------------------------------------------- Rotational constants (GHZ): 18.7651307 1.2803084 1.2435734 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 210.5121746764 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) = -231.684779505 A.U. after 12 cycles Convg = 0.6355D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002561965 0.004058134 0.008541673 2 1 0.002350461 0.000626803 -0.000983095 3 1 0.001584957 0.001857843 -0.002165273 4 6 0.001901649 -0.004201860 -0.008247982 5 1 -0.002365131 -0.000625985 0.001012996 6 1 -0.001614589 -0.001674618 0.002079471 7 6 -0.007052055 0.010803477 0.010120481 8 1 0.000020448 0.001541636 -0.000622897 9 1 0.008786791 0.002235635 -0.003691104 10 6 0.007559096 -0.010657750 -0.010197178 11 1 -0.000450507 -0.001560218 0.000792432 12 1 -0.009134502 -0.002143579 0.003968745 13 6 0.015267798 0.007965735 0.004133129 14 1 -0.009829921 -0.003131887 0.001093468 15 6 -0.013584056 -0.008126943 -0.004767336 16 1 0.009121525 0.003033576 -0.001067531 ------------------------------------------------------------------- Cartesian Forces: Max 0.015267798 RMS 0.006050003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015653622 RMS 0.004285169 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 13 Trust test=-5.06D+00 RLast= 8.20D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00117 0.00237 0.00237 0.01282 0.01749 Eigenvalues --- 0.02681 0.02751 0.02780 0.03899 0.03956 Eigenvalues --- 0.04823 0.05343 0.05845 0.09244 0.10513 Eigenvalues --- 0.12821 0.13651 0.15675 0.15865 0.16000 Eigenvalues --- 0.16000 0.16169 0.17450 0.20436 0.21994 Eigenvalues --- 0.22036 0.25444 0.28519 0.28647 0.36808 Eigenvalues --- 0.37003 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37359 0.53922 Eigenvalues --- 0.57190 5.605241000.000001000.000001000.00000 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=-4.29171304D-04. Quartic linear search produced a step of -0.90030. Iteration 1 RMS(Cart)= 0.04102393 RMS(Int)= 0.00190096 Iteration 2 RMS(Cart)= 0.00185942 RMS(Int)= 0.00020333 Iteration 3 RMS(Cart)= 0.00000419 RMS(Int)= 0.00020330 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05433 -0.00086 -0.00384 -0.00026 -0.00410 2.05023 R2 2.04797 0.00167 0.00188 -0.00127 0.00061 2.04859 R3 2.91708 0.00198 -0.00099 0.00502 0.00403 2.92112 R4 2.88225 -0.00925 0.00484 0.00508 0.00992 2.89218 R5 2.05433 -0.00089 -0.00380 -0.00023 -0.00403 2.05030 R6 2.04794 0.00171 0.00186 -0.00130 0.00056 2.04850 R7 2.88179 -0.00911 0.00532 0.00512 0.01044 2.89222 R8 2.03269 -0.00160 -0.00201 0.00053 -0.00148 2.03121 R9 2.03190 -0.00049 -0.00133 -0.00071 -0.00204 2.02986 R10 2.51021 -0.01565 -0.02428 -0.00444 -0.02872 2.48148 R11 2.03272 -0.00160 -0.00204 0.00053 -0.00152 2.03120 R12 2.03180 -0.00043 -0.00118 -0.00065 -0.00182 2.02998 R13 2.50991 -0.01531 -0.02333 -0.00399 -0.02732 2.48259 R14 2.03325 0.00097 -0.00086 -0.00081 -0.00167 2.03158 R15 2.03323 0.00093 -0.00092 -0.00087 -0.00179 2.03143 A1 1.87791 -0.00111 -0.00637 -0.00175 -0.00816 1.86974 A2 1.88928 0.00279 0.00708 0.00038 0.00722 1.89650 A3 1.89593 0.00200 0.01311 0.00021 0.01312 1.90905 A4 1.89163 0.00315 -0.01734 -0.01344 -0.03073 1.86090 A5 1.93037 -0.00066 -0.00492 0.00110 -0.00366 1.92671 A6 1.97588 -0.00591 0.00763 0.01288 0.02044 1.99632 A7 1.88952 0.00285 0.00677 0.00026 0.00678 1.89630 A8 1.89177 0.00309 -0.01764 -0.01358 -0.03118 1.86059 A9 1.97599 -0.00609 0.00765 0.01280 0.02038 1.99636 A10 1.87808 -0.00116 -0.00660 -0.00191 -0.00856 1.86952 A11 1.89611 0.00200 0.01320 0.00048 0.01348 1.90959 A12 1.92957 -0.00044 -0.00423 0.00131 -0.00275 1.92682 A13 2.02336 0.00086 0.00459 -0.00120 0.00381 2.02717 A14 2.11581 0.00032 0.01686 0.00744 0.02471 2.14052 A15 2.13492 -0.00015 -0.01374 -0.00743 -0.02076 2.11415 A16 2.02299 0.00082 0.00478 -0.00146 0.00380 2.02679 A17 2.11530 0.00036 0.01739 0.00748 0.02535 2.14065 A18 2.13431 0.00004 -0.01320 -0.00741 -0.02013 2.11418 A19 2.17987 -0.00250 -0.00311 -0.00148 -0.00408 2.17579 A20 2.02512 -0.00064 0.00053 -0.00231 -0.00126 2.02386 A21 2.06483 0.00382 0.01246 0.00136 0.01434 2.07917 A22 2.18014 -0.00242 -0.00312 -0.00113 -0.00387 2.17627 A23 2.02612 -0.00069 0.00008 -0.00194 -0.00147 2.02465 A24 2.06621 0.00365 0.01081 0.00123 0.01243 2.07863 D1 -3.14042 0.00000 -0.00112 -0.00028 -0.00140 3.14137 D2 1.11040 -0.00180 0.01244 0.00908 0.02147 1.13187 D3 -1.03706 0.00062 0.02550 0.00864 0.03423 -1.00283 D4 -1.10845 0.00186 -0.01409 -0.00931 -0.02335 -1.13180 D5 -3.14082 0.00005 -0.00053 0.00005 -0.00048 -3.14130 D6 0.99491 0.00248 0.01253 -0.00039 0.01227 1.00719 D7 1.03987 -0.00069 -0.02783 -0.00899 -0.03690 1.00297 D8 -0.99250 -0.00250 -0.01427 0.00037 -0.01403 -1.00653 D9 -3.13996 -0.00007 -0.00121 -0.00007 -0.00127 -3.14123 D10 0.34553 -0.00363 0.12929 -0.11777 0.01146 0.35699 D11 -2.97470 0.00129 0.22237 -0.13376 0.08854 -2.88617 D12 -1.71177 -0.00311 0.13202 -0.11641 0.01563 -1.69615 D13 1.25118 0.00182 0.22510 -0.13240 0.09270 1.34389 D14 2.44465 -0.00251 0.15275 -0.10890 0.04390 2.48855 D15 -0.87558 0.00241 0.24582 -0.12489 0.12098 -0.75460 D16 -2.43673 0.00226 -0.15941 0.11207 -0.04738 -2.48411 D17 0.86481 -0.00213 -0.24018 0.12557 -0.11466 0.75015 D18 -0.33712 0.00334 -0.13626 0.12095 -0.01525 -0.35237 D19 2.96443 -0.00105 -0.21703 0.13444 -0.08252 2.88190 D20 1.72003 0.00288 -0.13882 0.11968 -0.01915 1.70088 D21 -1.26161 -0.00151 -0.21959 0.13317 -0.08643 -1.34804 D22 -3.08099 -0.00232 -0.00139 0.02153 0.02016 -3.06083 D23 -0.10271 0.00178 0.08067 0.00747 0.08814 -0.01457 D24 -0.08987 0.00628 0.10121 0.01162 0.11284 0.02297 D25 2.88841 0.01038 0.18327 -0.00243 0.18082 3.06923 D26 3.06524 0.00295 0.01189 -0.02319 -0.01132 3.05392 D27 0.10601 -0.00164 -0.08263 -0.00651 -0.08913 0.01687 D28 0.08586 -0.00639 -0.09859 -0.01245 -0.11105 -0.02519 D29 -2.87338 -0.01098 -0.19311 0.00423 -0.18886 -3.06224 Item Value Threshold Converged? Maximum Force 0.015654 0.000450 NO RMS Force 0.004285 0.000300 NO Maximum Displacement 0.144822 0.001800 NO RMS Displacement 0.041133 0.001200 NO Predicted change in Energy=-2.876159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103176 -0.043928 -0.068328 2 1 0 0.138315 0.038823 1.012876 3 1 0 1.097164 -0.322070 -0.399721 4 6 0 -0.832358 -1.215541 -0.444572 5 1 0 -0.867546 -1.297986 -1.525832 6 1 0 -1.826237 -0.936986 -0.113349 7 6 0 -0.530764 -3.718180 -0.462956 8 1 0 -0.305262 -4.654169 0.014978 9 1 0 -0.898960 -3.777632 -1.470281 10 6 0 -0.194001 2.459413 -0.050338 11 1 0 -0.413866 3.396069 -0.529570 12 1 0 0.176692 2.518557 0.956156 13 6 0 -0.300951 1.304910 -0.668052 14 1 0 -0.605566 1.289238 -1.698938 15 6 0 -0.428556 -2.564331 0.155540 16 1 0 -0.120052 -2.548655 1.185190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084936 0.000000 3 H 1.084065 1.745012 0.000000 4 C 1.545788 2.154017 2.126818 0.000000 5 H 2.153899 3.040371 2.465892 1.084970 0.000000 6 H 2.126550 2.465776 3.001067 1.084019 1.744855 7 C 3.749365 4.091554 3.766657 2.520813 2.664670 8 H 4.629048 4.818375 4.572292 3.509014 3.735535 9 H 4.112213 4.669833 4.131769 2.760584 2.480467 10 C 2.520982 2.664604 3.086393 3.750761 4.092529 11 H 3.509082 3.735659 4.015549 4.631340 4.820012 12 H 2.760670 2.480679 3.279456 4.113843 4.670835 13 C 1.530474 2.149756 2.161896 2.585539 2.798550 14 H 2.222281 3.077472 2.680218 2.810478 2.606209 15 C 2.585593 2.798711 2.768370 1.530498 2.150199 16 H 2.809769 2.606049 2.991862 2.222768 3.077753 6 7 8 9 10 6 H 0.000000 7 C 3.087963 0.000000 8 H 4.018369 1.074871 0.000000 9 H 3.281825 1.074155 1.823949 0.000000 10 C 3.768778 6.200509 7.114752 6.435366 0.000000 11 H 4.576396 7.115521 8.069366 7.251362 1.074863 12 H 4.134772 6.435157 7.250248 6.832761 1.074217 13 C 2.767723 5.032525 5.998098 5.180098 1.313730 14 H 2.993359 5.158244 6.192881 5.080505 2.063148 15 C 2.161959 1.313144 2.098185 2.082468 5.033429 16 H 2.682304 2.062245 2.415965 3.027971 5.158754 11 12 13 14 15 11 H 0.000000 12 H 1.823779 0.000000 13 C 2.098779 2.083059 0.000000 14 H 2.417211 3.028643 1.075064 0.000000 15 C 5.999664 5.181029 3.957981 4.280236 0.000000 16 H 6.194068 5.081058 4.279859 4.825282 1.074988 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.616811 -0.355884 -0.298651 2 1 0 0.707872 -1.335642 0.158369 3 1 0 0.404346 -0.512538 -1.350086 4 6 0 -0.617247 0.356592 0.300464 5 1 0 -0.708007 1.336433 -0.156520 6 1 0 -0.404364 0.513364 1.351750 7 6 0 -3.093965 0.150503 -0.121306 8 1 0 -4.009922 -0.410434 -0.162792 9 1 0 -3.183787 1.213528 -0.246674 10 6 0 3.094525 -0.151388 0.119040 11 1 0 4.011519 0.408220 0.154953 12 1 0 3.184201 -1.214794 0.241792 13 6 0 1.931955 0.408158 -0.128398 14 1 0 1.889961 1.465442 -0.318527 15 6 0 -1.932363 -0.407650 0.130676 16 1 0 -1.890111 -1.465563 0.316782 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1773247 1.2732751 1.2347819 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 210.6287290807 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) = -231.688106108 A.U. after 12 cycles Convg = 0.5084D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002790209 -0.001126709 0.003664744 2 1 0.000899021 0.001526850 0.000360339 3 1 0.003271979 0.004812032 -0.001641492 4 6 -0.003018476 0.001109077 -0.003508830 5 1 -0.000878347 -0.001603945 -0.000325891 6 1 -0.003318038 -0.004785407 0.001639814 7 6 -0.003547348 -0.002285816 -0.004130932 8 1 0.001483683 0.002079311 0.000023117 9 1 0.002213444 -0.000995577 -0.001633057 10 6 0.003687350 0.001656582 0.003695790 11 1 -0.001669516 -0.002099646 -0.000010182 12 1 -0.002385224 0.000938291 0.001654156 13 6 0.006834650 -0.011545362 -0.003293475 14 1 -0.002963954 -0.001963856 -0.000735049 15 6 -0.006041499 0.012223326 0.003358785 16 1 0.002642067 0.002060848 0.000882164 ------------------------------------------------------------------- Cartesian Forces: Max 0.012223326 RMS 0.003636343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012974425 RMS 0.003636464 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 13 15 Trust test= 8.58D-01 RLast= 5.03D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00192 0.00237 0.00237 0.01263 0.01721 Eigenvalues --- 0.02681 0.02692 0.02958 0.03774 0.03858 Eigenvalues --- 0.04843 0.05328 0.05794 0.09411 0.10703 Eigenvalues --- 0.12945 0.13699 0.15730 0.15954 0.16000 Eigenvalues --- 0.16000 0.16163 0.17407 0.20440 0.21999 Eigenvalues --- 0.22012 0.25427 0.28514 0.28520 0.36809 Eigenvalues --- 0.36977 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37361 0.53921 Eigenvalues --- 0.58018 4.309771000.000001000.000001000.00000 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=-2.22952355D-04. Quartic linear search produced a step of -0.05587. Iteration 1 RMS(Cart)= 0.00515292 RMS(Int)= 0.00001049 Iteration 2 RMS(Cart)= 0.00001953 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05023 0.00050 -0.00001 0.00044 0.00044 2.05067 R2 2.04859 0.00227 0.00008 -0.00014 -0.00006 2.04852 R3 2.92112 0.00132 -0.00029 0.00167 0.00139 2.92250 R4 2.89218 -0.01291 -0.00025 -0.00154 -0.00179 2.89038 R5 2.05030 0.00048 -0.00001 0.00045 0.00044 2.05073 R6 2.04850 0.00231 0.00008 -0.00013 -0.00005 2.04845 R7 2.89222 -0.01297 -0.00025 -0.00169 -0.00194 2.89028 R8 2.03121 -0.00149 -0.00004 -0.00004 -0.00009 2.03113 R9 2.02986 0.00083 0.00003 0.00023 0.00026 2.03012 R10 2.48148 0.00375 0.00010 0.00149 0.00159 2.48308 R11 2.03120 -0.00148 -0.00004 -0.00004 -0.00008 2.03112 R12 2.02998 0.00078 0.00003 0.00023 0.00026 2.03023 R13 2.48259 0.00292 0.00008 0.00140 0.00148 2.48407 R14 2.03158 0.00157 0.00004 0.00010 0.00014 2.03172 R15 2.03143 0.00163 0.00004 0.00010 0.00014 2.03158 A1 1.86974 -0.00152 0.00006 0.00071 0.00077 1.87052 A2 1.89650 0.00313 0.00004 -0.00056 -0.00052 1.89598 A3 1.90905 0.00265 0.00008 -0.00004 0.00004 1.90909 A4 1.86090 0.00763 0.00064 0.00119 0.00183 1.86273 A5 1.92671 -0.00147 -0.00010 -0.00119 -0.00129 1.92542 A6 1.99632 -0.00989 -0.00067 -0.00002 -0.00069 1.99563 A7 1.89630 0.00320 0.00004 -0.00052 -0.00048 1.89582 A8 1.86059 0.00764 0.00065 0.00124 0.00189 1.86248 A9 1.99636 -0.00994 -0.00066 -0.00019 -0.00085 1.99551 A10 1.86952 -0.00152 0.00007 0.00071 0.00078 1.87029 A11 1.90959 0.00259 0.00007 -0.00007 0.00000 1.90959 A12 1.92682 -0.00142 -0.00011 -0.00108 -0.00119 1.92563 A13 2.02717 0.00015 0.00007 -0.00071 -0.00063 2.02653 A14 2.14052 -0.00262 -0.00033 -0.00007 -0.00040 2.14012 A15 2.11415 0.00263 0.00031 0.00074 0.00105 2.11521 A16 2.02679 0.00022 0.00008 -0.00075 -0.00066 2.02613 A17 2.14065 -0.00264 -0.00034 -0.00004 -0.00037 2.14028 A18 2.11418 0.00261 0.00031 0.00077 0.00108 2.11525 A19 2.17579 -0.00176 0.00003 0.00014 0.00018 2.17597 A20 2.02386 -0.00073 0.00010 -0.00027 -0.00017 2.02370 A21 2.07917 0.00269 -0.00003 0.00033 0.00031 2.07947 A22 2.17627 -0.00182 0.00002 0.00010 0.00013 2.17640 A23 2.02465 -0.00085 0.00009 -0.00039 -0.00030 2.02435 A24 2.07863 0.00283 -0.00002 0.00040 0.00038 2.07902 D1 3.14137 0.00003 0.00001 0.00017 0.00018 3.14155 D2 1.13187 -0.00368 -0.00043 -0.00103 -0.00146 1.13041 D3 -1.00283 -0.00106 -0.00033 -0.00044 -0.00077 -1.00360 D4 -1.13180 0.00371 0.00043 0.00133 0.00176 -1.13004 D5 -3.14130 0.00000 -0.00001 0.00013 0.00012 -3.14117 D6 1.00719 0.00262 0.00009 0.00073 0.00082 1.00800 D7 1.00297 0.00105 0.00033 0.00066 0.00100 1.00397 D8 -1.00653 -0.00266 -0.00010 -0.00054 -0.00064 -1.00717 D9 -3.14123 -0.00003 0.00000 0.00006 0.00005 -3.14118 D10 0.35699 -0.00199 0.00738 -0.01617 -0.00879 0.34820 D11 -2.88617 0.00050 0.00885 -0.01379 -0.00494 -2.89111 D12 -1.69615 -0.00087 0.00732 -0.01631 -0.00899 -1.70513 D13 1.34389 0.00162 0.00879 -0.01393 -0.00514 1.33875 D14 2.48855 -0.00283 0.00703 -0.01695 -0.00992 2.47863 D15 -0.75460 -0.00034 0.00850 -0.01457 -0.00608 -0.76068 D16 -2.48411 0.00271 -0.00724 0.01922 0.01198 -2.47213 D17 0.75015 0.00047 -0.00850 0.01775 0.00925 0.75941 D18 -0.35237 0.00187 -0.00760 0.01837 0.01076 -0.34161 D19 2.88190 -0.00037 -0.00886 0.01689 0.00803 2.88994 D20 1.70088 0.00075 -0.00754 0.01855 0.01100 1.71188 D21 -1.34804 -0.00150 -0.00880 0.01707 0.00828 -1.33976 D22 -3.06083 -0.00239 -0.00121 -0.00621 -0.00743 -3.06826 D23 -0.01457 -0.00027 0.00008 -0.00474 -0.00466 -0.01923 D24 0.02297 0.00113 -0.00002 -0.00708 -0.00710 0.01587 D25 3.06923 0.00325 0.00127 -0.00560 -0.00433 3.06490 D26 3.05392 0.00266 0.00137 0.00682 0.00819 3.06211 D27 0.01687 0.00030 -0.00015 0.00440 0.00425 0.02113 D28 -0.02519 -0.00116 0.00009 0.00715 0.00724 -0.01795 D29 -3.06224 -0.00353 -0.00143 0.00474 0.00331 -3.05893 Item Value Threshold Converged? Maximum Force 0.012974 0.000450 NO RMS Force 0.003636 0.000300 NO Maximum Displacement 0.019025 0.001800 NO RMS Displacement 0.005156 0.001200 NO Predicted change in Energy=-1.123899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105557 -0.045113 -0.070122 2 1 0 0.143328 0.038553 1.011155 3 1 0 1.098133 -0.324745 -0.404372 4 6 0 -0.835440 -1.214512 -0.442626 5 1 0 -0.873145 -1.298023 -1.523952 6 1 0 -1.827959 -0.934464 -0.108679 7 6 0 -0.528772 -3.716396 -0.463928 8 1 0 -0.298304 -4.651917 0.012449 9 1 0 -0.895440 -3.776768 -1.471902 10 6 0 -0.194396 2.457818 -0.049792 11 1 0 -0.419896 3.394001 -0.527233 12 1 0 0.176775 2.518045 0.956606 13 6 0 -0.296577 1.303245 -0.669842 14 1 0 -0.599010 1.287874 -1.701452 15 6 0 -0.433505 -2.562634 0.157618 16 1 0 -0.130119 -2.547434 1.188874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085166 0.000000 3 H 1.084032 1.745668 0.000000 4 C 1.546521 2.154446 2.128815 0.000000 5 H 2.154359 3.040792 2.467117 1.085201 0.000000 6 H 2.128595 2.467136 3.003533 1.083994 1.745521 7 C 3.746435 4.089894 3.762136 2.520699 2.662850 8 H 4.625210 4.815907 4.565983 3.508755 3.733574 9 H 4.110016 4.669185 4.126793 2.761914 2.479392 10 C 2.520922 2.663176 3.088529 3.748501 4.091478 11 H 3.508925 3.734018 4.018529 4.627983 4.818088 12 H 2.762068 2.480318 3.283690 4.112714 4.670961 13 C 1.529524 2.149119 2.160102 2.584782 2.797951 14 H 2.221374 3.077353 2.676425 2.811134 2.606438 15 C 2.584641 2.797755 2.769458 1.529470 2.149466 16 H 2.811089 2.606470 2.997896 2.221700 3.077749 6 7 8 9 10 6 H 0.000000 7 C 3.090831 0.000000 8 H 4.021688 1.074826 0.000000 9 H 3.287349 1.074291 1.823665 0.000000 10 C 3.765577 6.197115 7.110767 6.433034 0.000000 11 H 4.570934 7.111512 8.064914 7.248343 1.074820 12 H 4.132023 6.433037 7.247447 6.831689 1.074352 13 C 2.769003 5.029225 5.994120 5.177690 1.314512 14 H 2.997670 5.155493 6.189426 5.078500 2.064089 15 C 2.160175 1.313987 2.098680 2.083949 5.030421 16 H 2.677307 2.063287 2.416839 3.029308 5.156643 11 12 13 14 15 11 H 0.000000 12 H 1.823484 0.000000 13 C 2.099239 2.084499 0.000000 14 H 2.417983 3.029923 1.075138 0.000000 15 C 5.995891 5.179201 3.955814 4.279012 0.000000 16 H 6.191093 5.080080 4.279049 4.825290 1.075063 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.615877 -0.354410 -0.302523 2 1 0 0.707954 -1.336752 0.149263 3 1 0 0.402127 -0.504732 -1.354588 4 6 0 -0.616534 0.355314 0.305083 5 1 0 -0.708453 1.337677 -0.146775 6 1 0 -0.402367 0.505897 1.356986 7 6 0 -3.092039 0.150766 -0.123818 8 1 0 -4.007157 -0.410884 -0.172385 9 1 0 -3.182703 1.214035 -0.247675 10 6 0 3.092875 -0.151930 0.120004 11 1 0 4.008983 0.408495 0.163696 12 1 0 3.183690 -1.215788 0.239127 13 6 0 1.930584 0.408280 -0.131365 14 1 0 1.889027 1.465828 -0.320532 15 6 0 -1.931017 -0.407749 0.134350 16 1 0 -1.889569 -1.465408 0.322498 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1043732 1.2744097 1.2362925 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 210.6415913508 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) = -231.688319495 A.U. after 9 cycles Convg = 0.7593D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002723196 -0.001269395 0.003852638 2 1 0.000981477 0.001502140 0.000173429 3 1 0.003188918 0.004410588 -0.001575252 4 6 -0.002917233 0.001287961 -0.003726707 5 1 -0.000957091 -0.001569365 -0.000140709 6 1 -0.003230648 -0.004395514 0.001580891 7 6 -0.003451243 -0.001479188 -0.003542479 8 1 0.001228686 0.002038426 0.000162589 9 1 0.002466350 -0.000794230 -0.001591925 10 6 0.003581512 0.000918969 0.003156317 11 1 -0.001396693 -0.002062746 -0.000153447 12 1 -0.002609369 0.000742192 0.001612613 13 6 0.006442002 -0.010314496 -0.002689750 14 1 -0.003050872 -0.001883678 -0.000645111 15 6 -0.005775381 0.010896213 0.002743341 16 1 0.002776388 0.001972125 0.000783562 ------------------------------------------------------------------- Cartesian Forces: Max 0.010896213 RMS 0.003355849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012426530 RMS 0.003500638 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 13 15 16 Trust test= 1.90D+00 RLast= 3.57D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00130 0.00237 0.00237 0.01263 0.01691 Eigenvalues --- 0.02681 0.02692 0.03300 0.03780 0.03942 Eigenvalues --- 0.05044 0.05328 0.05907 0.09405 0.10470 Eigenvalues --- 0.12940 0.13530 0.15751 0.15956 0.16000 Eigenvalues --- 0.16000 0.16149 0.16637 0.20371 0.22001 Eigenvalues --- 0.22011 0.25977 0.27935 0.28520 0.35438 Eigenvalues --- 0.36947 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37244 0.37372 0.41823 Eigenvalues --- 0.53937 0.712721000.000001000.000001000.00000 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=-3.30443436D-03. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07070911 RMS(Int)= 0.00227929 Iteration 2 RMS(Cart)= 0.00280979 RMS(Int)= 0.00013127 Iteration 3 RMS(Cart)= 0.00000396 RMS(Int)= 0.00013124 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05067 0.00032 0.00087 0.00155 0.00242 2.05309 R2 2.04852 0.00227 -0.00012 0.00364 0.00352 2.05204 R3 2.92250 0.00088 0.00277 0.00364 0.00641 2.92891 R4 2.89038 -0.01239 -0.00359 -0.02380 -0.02738 2.86300 R5 2.05073 0.00029 0.00087 0.00155 0.00243 2.05316 R6 2.04845 0.00231 -0.00010 0.00371 0.00361 2.05207 R7 2.89028 -0.01243 -0.00389 -0.02424 -0.02813 2.86215 R8 2.03113 -0.00144 -0.00017 -0.00210 -0.00227 2.02885 R9 2.03012 0.00070 0.00052 0.00185 0.00236 2.03248 R10 2.48308 0.00254 0.00319 0.00531 0.00849 2.49157 R11 2.03112 -0.00144 -0.00016 -0.00210 -0.00226 2.02886 R12 2.03023 0.00065 0.00051 0.00179 0.00230 2.03253 R13 2.48407 0.00179 0.00296 0.00439 0.00735 2.49142 R14 2.03172 0.00150 0.00028 0.00247 0.00275 2.03446 R15 2.03158 0.00156 0.00028 0.00258 0.00287 2.03444 A1 1.87052 -0.00154 0.00154 0.00145 0.00271 1.87323 A2 1.89598 0.00321 -0.00104 0.00880 0.00760 1.90358 A3 1.90909 0.00260 0.00007 0.00402 0.00414 1.91323 A4 1.86273 0.00727 0.00366 0.02646 0.02989 1.89262 A5 1.92542 -0.00115 -0.00259 -0.01471 -0.01706 1.90836 A6 1.99563 -0.00987 -0.00139 -0.02403 -0.02538 1.97025 A7 1.89582 0.00326 -0.00096 0.00906 0.00794 1.90376 A8 1.86248 0.00728 0.00377 0.02668 0.03020 1.89268 A9 1.99551 -0.00989 -0.00170 -0.02427 -0.02593 1.96959 A10 1.87029 -0.00154 0.00155 0.00160 0.00287 1.87316 A11 1.90959 0.00254 0.00000 0.00402 0.00407 1.91366 A12 1.92563 -0.00112 -0.00238 -0.01505 -0.01719 1.90843 A13 2.02653 0.00028 -0.00127 -0.00032 -0.00175 2.02479 A14 2.14012 -0.00256 -0.00080 -0.00529 -0.00625 2.13387 A15 2.11521 0.00244 0.00210 0.00715 0.00910 2.12431 A16 2.02613 0.00035 -0.00132 -0.00011 -0.00157 2.02456 A17 2.14028 -0.00259 -0.00074 -0.00535 -0.00624 2.13404 A18 2.11525 0.00242 0.00215 0.00699 0.00900 2.12425 A19 2.17597 -0.00173 0.00037 -0.00054 -0.00026 2.17571 A20 2.02370 -0.00066 -0.00033 -0.00590 -0.00632 2.01738 A21 2.07947 0.00258 0.00061 0.00784 0.00837 2.08784 A22 2.17640 -0.00178 0.00026 -0.00047 -0.00034 2.17606 A23 2.02435 -0.00077 -0.00060 -0.00645 -0.00718 2.01716 A24 2.07902 0.00270 0.00077 0.00877 0.00941 2.08843 D1 3.14155 0.00003 0.00036 -0.00220 -0.00183 3.13971 D2 1.13041 -0.00353 -0.00292 -0.02222 -0.02544 1.10498 D3 -1.00360 -0.00104 -0.00153 -0.00687 -0.00842 -1.01202 D4 -1.13004 0.00355 0.00352 0.01743 0.02125 -1.10879 D5 -3.14117 0.00000 0.00025 -0.00260 -0.00236 3.13966 D6 1.00800 0.00249 0.00163 0.01275 0.01466 1.02266 D7 1.00397 0.00103 0.00200 0.00251 0.00453 1.00850 D8 -1.00717 -0.00252 -0.00128 -0.01752 -0.01907 -1.02624 D9 -3.14118 -0.00003 0.00011 -0.00217 -0.00206 3.13995 D10 0.34820 -0.00192 -0.01757 0.11800 0.10043 0.44863 D11 -2.89111 0.00046 -0.00988 0.13534 0.12539 -2.76572 D12 -1.70513 -0.00092 -0.01797 0.12250 0.10470 -1.60043 D13 1.33875 0.00145 -0.01028 0.13985 0.12966 1.46841 D14 2.47863 -0.00268 -0.01985 0.11569 0.09579 2.57441 D15 -0.76068 -0.00030 -0.01215 0.13304 0.12074 -0.63994 D16 -2.47213 0.00258 0.02396 -0.16404 -0.14003 -2.61216 D17 0.75941 0.00040 0.01850 -0.18873 -0.17007 0.58934 D18 -0.34161 0.00182 0.02152 -0.16618 -0.14468 -0.48629 D19 2.88994 -0.00035 0.01607 -0.19088 -0.17472 2.71521 D20 1.71188 0.00081 0.02200 -0.17071 -0.14889 1.56299 D21 -1.33976 -0.00136 0.01655 -0.19540 -0.17894 -1.51870 D22 -3.06826 -0.00213 -0.01486 -0.00569 -0.02063 -3.08889 D23 -0.01923 -0.00006 -0.00931 0.01897 0.00974 -0.00949 D24 0.01587 0.00136 -0.01420 0.02753 0.01325 0.02912 D25 3.06490 0.00342 -0.00866 0.05220 0.04362 3.10852 D26 3.06211 0.00236 0.01637 0.00101 0.01745 3.07955 D27 0.02113 0.00009 0.00851 -0.01612 -0.00767 0.01346 D28 -0.01795 -0.00139 0.01448 -0.03010 -0.01556 -0.03351 D29 -3.05893 -0.00366 0.00661 -0.04723 -0.04067 -3.09960 Item Value Threshold Converged? Maximum Force 0.012427 0.000450 NO RMS Force 0.003501 0.000300 NO Maximum Displacement 0.241795 0.001800 NO RMS Displacement 0.070964 0.001200 NO Predicted change in Energy=-4.847624D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097102 -0.043441 -0.034797 2 1 0 0.072744 0.029825 1.048904 3 1 0 1.119142 -0.273582 -0.320512 4 6 0 -0.813030 -1.214944 -0.483649 5 1 0 -0.790298 -1.287160 -1.567492 6 1 0 -1.834811 -0.985754 -0.196199 7 6 0 -0.576501 -3.714541 -0.453863 8 1 0 -0.316678 -4.635786 0.032413 9 1 0 -1.005468 -3.804274 -1.436066 10 6 0 -0.173976 2.452883 -0.049318 11 1 0 -0.422024 3.376008 -0.538179 12 1 0 0.216022 2.538231 0.949415 13 6 0 -0.307376 1.283610 -0.643613 14 1 0 -0.664927 1.240009 -1.658160 15 6 0 -0.406525 -2.541541 0.123695 16 1 0 -0.002167 -2.492011 1.120222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086448 0.000000 3 H 1.085893 1.749944 0.000000 4 C 1.549912 2.163970 2.155473 0.000000 5 H 2.164133 3.053657 2.495649 1.086484 0.000000 6 H 2.155526 2.494083 3.041132 1.085906 1.749942 7 C 3.755840 4.086576 3.838383 2.510939 2.679190 8 H 4.611438 4.790911 4.605970 3.494974 3.741298 9 H 4.162101 4.694458 4.268983 2.765639 2.529711 10 C 2.511041 2.671736 3.029738 3.748331 4.083213 11 H 3.495070 3.736384 3.967629 4.607896 4.789598 12 H 2.765474 2.514463 3.214753 4.147161 4.688402 13 C 1.515033 2.140346 2.136398 2.554222 2.774099 14 H 2.205275 3.055634 2.695025 2.725473 2.531900 15 C 2.553285 2.774462 2.769227 1.514586 2.140296 16 H 2.709136 2.523957 2.873060 2.204722 3.049037 6 7 8 9 10 6 H 0.000000 7 C 3.015959 0.000000 8 H 3.959763 1.073623 0.000000 9 H 3.188908 1.075540 1.822711 0.000000 10 C 3.821541 6.193771 7.090576 6.462698 0.000000 11 H 4.597596 7.092732 8.032778 7.259687 1.073626 12 H 4.235188 6.457123 7.251978 6.885487 1.075570 13 C 2.771868 5.008987 5.957881 5.196334 1.318401 14 H 2.908604 5.099579 6.124074 5.060641 2.073757 15 C 2.136072 1.318481 2.098158 2.094297 5.002828 16 H 2.712998 2.074170 2.424461 3.043559 5.084223 11 12 13 14 15 11 H 0.000000 12 H 1.822611 0.000000 13 C 2.098187 2.094220 0.000000 14 H 2.424016 3.043173 1.076591 0.000000 15 C 5.954469 5.183962 3.902611 4.188305 0.000000 16 H 6.112301 5.037868 4.178467 4.699641 1.076580 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620585 0.392901 0.255635 2 1 0 0.704121 1.319372 -0.305651 3 1 0 0.462198 0.658533 1.296557 4 6 0 -0.619023 -0.391847 -0.244135 5 1 0 -0.701631 -1.319291 0.315751 6 1 0 -0.461546 -0.655799 -1.285635 7 6 0 -3.094291 -0.135039 0.090400 8 1 0 -3.988641 0.457719 0.128367 9 1 0 -3.226083 -1.195832 0.209300 10 6 0 3.090249 0.132493 -0.116222 11 1 0 3.987301 -0.456798 -0.142808 12 1 0 3.215019 1.188658 -0.276840 13 6 0 1.907732 -0.396180 0.129419 14 1 0 1.826776 -1.452017 0.323589 15 6 0 -1.905585 0.396932 -0.115458 16 1 0 -1.815516 1.459892 -0.260466 --------------------------------------------------------------------- Rotational constants (GHZ): 19.5586877 1.2858485 1.2420674 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 211.2182493732 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) = -231.688855037 A.U. after 12 cycles Convg = 0.4430D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001309932 -0.002434181 0.002469768 2 1 0.000819040 0.000385849 -0.000787405 3 1 0.000577939 0.000045302 -0.000979548 4 6 0.000643296 0.002837163 -0.002525947 5 1 -0.000853012 -0.000374268 0.000814241 6 1 -0.000511792 0.000085963 0.000869668 7 6 -0.000137016 0.002661276 -0.000003414 8 1 0.000796173 0.000885228 0.000425910 9 1 0.001271987 0.000199261 -0.000150242 10 6 0.000365831 -0.002538047 0.000129511 11 1 -0.000981037 -0.000909957 -0.000406377 12 1 -0.001449881 -0.000238114 0.000122034 13 6 0.004319832 0.001556114 -0.000812674 14 1 -0.001222818 0.000188139 0.000150044 15 6 -0.003088179 -0.001924710 0.000707547 16 1 0.000759570 -0.000425018 -0.000023115 ------------------------------------------------------------------- Cartesian Forces: Max 0.004319832 RMS 0.001390252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003700675 RMS 0.001166251 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 15 16 17 Trust test= 1.10D+00 RLast= 4.94D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00118 0.00232 0.00237 0.01269 0.01695 Eigenvalues --- 0.02681 0.02684 0.03329 0.03923 0.04072 Eigenvalues --- 0.04973 0.05321 0.05564 0.09221 0.10278 Eigenvalues --- 0.12794 0.13428 0.15787 0.15978 0.16000 Eigenvalues --- 0.16000 0.16177 0.16801 0.20196 0.21976 Eigenvalues --- 0.22006 0.25994 0.28482 0.29359 0.33403 Eigenvalues --- 0.37053 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37282 0.37427 0.38142 Eigenvalues --- 0.53938 0.716121000.000001000.000001000.00000 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=-2.47079755D-03. Quartic linear search produced a step of -0.28517. Iteration 1 RMS(Cart)= 0.10613142 RMS(Int)= 0.01262093 Iteration 2 RMS(Cart)= 0.01712111 RMS(Int)= 0.00013317 Iteration 3 RMS(Cart)= 0.00017109 RMS(Int)= 0.00007457 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05309 -0.00078 -0.00069 0.00074 0.00005 2.05314 R2 2.05204 0.00079 -0.00100 0.00171 0.00071 2.05275 R3 2.92891 -0.00236 -0.00183 0.00612 0.00430 2.93321 R4 2.86300 -0.00165 0.00781 -0.01734 -0.00953 2.85347 R5 2.05316 -0.00081 -0.00069 0.00074 0.00005 2.05320 R6 2.05207 0.00073 -0.00103 0.00159 0.00056 2.05262 R7 2.86215 -0.00095 0.00802 -0.01592 -0.00790 2.85425 R8 2.02885 -0.00037 0.00065 -0.00097 -0.00032 2.02853 R9 2.03248 -0.00039 -0.00067 0.00089 0.00021 2.03269 R10 2.49157 -0.00370 -0.00242 0.00360 0.00118 2.49275 R11 2.02886 -0.00037 0.00064 -0.00093 -0.00028 2.02857 R12 2.03253 -0.00043 -0.00066 0.00077 0.00011 2.03265 R13 2.49142 -0.00355 -0.00210 0.00326 0.00116 2.49258 R14 2.03446 0.00026 -0.00078 0.00119 0.00041 2.03487 R15 2.03444 0.00024 -0.00082 0.00118 0.00037 2.03481 A1 1.87323 -0.00037 -0.00077 0.00597 0.00528 1.87851 A2 1.90358 0.00088 -0.00217 -0.00059 -0.00271 1.90087 A3 1.91323 0.00080 -0.00118 0.00301 0.00181 1.91503 A4 1.89262 0.00125 -0.00852 0.00921 0.00075 1.89337 A5 1.90836 0.00038 0.00487 -0.00595 -0.00115 1.90721 A6 1.97025 -0.00283 0.00724 -0.01077 -0.00355 1.96671 A7 1.90376 0.00085 -0.00226 -0.00097 -0.00319 1.90057 A8 1.89268 0.00114 -0.00861 0.00907 0.00053 1.89321 A9 1.96959 -0.00272 0.00739 -0.01114 -0.00377 1.96582 A10 1.87316 -0.00039 -0.00082 0.00519 0.00445 1.87762 A11 1.91366 0.00074 -0.00116 0.00279 0.00160 1.91527 A12 1.90843 0.00049 0.00490 -0.00407 0.00076 1.90919 A13 2.02479 0.00077 0.00050 -0.00141 -0.00087 2.02392 A14 2.13387 -0.00134 0.00178 -0.00328 -0.00145 2.13242 A15 2.12431 0.00060 -0.00259 0.00494 0.00239 2.12670 A16 2.02456 0.00079 0.00045 -0.00144 -0.00097 2.02359 A17 2.13404 -0.00135 0.00178 -0.00309 -0.00129 2.13275 A18 2.12425 0.00061 -0.00257 0.00501 0.00247 2.12672 A19 2.17571 -0.00005 0.00008 0.00340 0.00318 2.17888 A20 2.01738 0.00035 0.00180 -0.00357 -0.00206 2.01531 A21 2.08784 -0.00021 -0.00239 0.00356 0.00088 2.08872 A22 2.17606 -0.00010 0.00010 0.00288 0.00288 2.17894 A23 2.01716 0.00054 0.00205 -0.00351 -0.00155 2.01561 A24 2.08843 -0.00038 -0.00268 0.00260 -0.00018 2.08825 D1 3.13971 -0.00003 0.00052 -0.00103 -0.00050 3.13921 D2 1.10498 -0.00066 0.00725 -0.01169 -0.00435 1.10062 D3 -1.01202 -0.00030 0.00240 -0.00566 -0.00325 -1.01526 D4 -1.10879 0.00070 -0.00606 0.01086 0.00471 -1.10408 D5 3.13966 0.00007 0.00067 0.00019 0.00087 3.14052 D6 1.02266 0.00042 -0.00418 0.00623 0.00197 1.02464 D7 1.00850 0.00023 -0.00129 0.00280 0.00149 1.00999 D8 -1.02624 -0.00040 0.00544 -0.00787 -0.00235 -1.02859 D9 3.13995 -0.00005 0.00059 -0.00183 -0.00125 3.13870 D10 0.44863 -0.00142 -0.02864 -0.21179 -0.24041 0.20822 D11 -2.76572 0.00014 -0.03576 -0.15710 -0.19285 -2.95857 D12 -1.60043 -0.00166 -0.02986 -0.21729 -0.24718 -1.84761 D13 1.46841 -0.00010 -0.03698 -0.16260 -0.19962 1.26879 D14 2.57441 -0.00164 -0.02732 -0.21771 -0.24500 2.32941 D15 -0.63994 -0.00009 -0.03443 -0.16303 -0.19744 -0.83737 D16 -2.61216 0.00149 0.03993 0.20213 0.24205 -2.37012 D17 0.58934 0.00029 0.04850 0.16365 0.21211 0.80144 D18 -0.48629 0.00125 0.04126 0.19529 0.23655 -0.24973 D19 2.71521 0.00006 0.04983 0.15681 0.20661 2.92183 D20 1.56299 0.00150 0.04246 0.20081 0.24333 1.80632 D21 -1.51870 0.00030 0.05103 0.16233 0.21339 -1.30531 D22 -3.08889 -0.00116 0.00588 -0.04487 -0.03897 -3.12786 D23 -0.00949 0.00011 -0.00278 -0.00511 -0.00791 -0.01740 D24 0.02912 0.00042 -0.00378 -0.03145 -0.03521 -0.00610 D25 3.10852 0.00170 -0.01244 0.00830 -0.00415 3.10437 D26 3.07955 0.00153 -0.00498 0.05694 0.05197 3.13152 D27 0.01346 -0.00011 0.00219 0.00047 0.00265 0.01611 D28 -0.03351 -0.00039 0.00444 0.03613 0.04058 0.00707 D29 -3.09960 -0.00203 0.01160 -0.02033 -0.00874 -3.10834 Item Value Threshold Converged? Maximum Force 0.003701 0.000450 NO RMS Force 0.001166 0.000300 NO Maximum Displacement 0.326912 0.001800 NO RMS Displacement 0.120999 0.001200 NO Predicted change in Energy=-1.852142D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153323 -0.067869 -0.088746 2 1 0 0.228809 0.024718 0.991142 3 1 0 1.129074 -0.364832 -0.462506 4 6 0 -0.865417 -1.188873 -0.427571 5 1 0 -0.942503 -1.279576 -1.507540 6 1 0 -1.840821 -0.892267 -0.052810 7 6 0 -0.534376 -3.676231 -0.466465 8 1 0 -0.263313 -4.601786 0.004885 9 1 0 -0.868730 -3.747405 -1.486354 10 6 0 -0.215985 2.413446 -0.041102 11 1 0 -0.485790 3.338956 -0.513316 12 1 0 0.078977 2.480299 0.991133 13 6 0 -0.226027 1.264665 -0.689177 14 1 0 -0.498052 1.242578 -1.730826 15 6 0 -0.482779 -2.522116 0.170242 16 1 0 -0.175161 -2.496175 1.201813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086475 0.000000 3 H 1.086266 1.753658 0.000000 4 C 1.552186 2.163996 2.158300 0.000000 5 H 2.163803 3.052305 2.494050 1.086509 0.000000 6 H 2.158132 2.492803 3.044063 1.086202 1.753061 7 C 3.692679 4.050197 3.705732 2.509592 2.644685 8 H 4.553982 4.755989 4.484304 3.492496 3.712924 9 H 4.066556 4.644512 4.059715 2.768956 2.469022 10 C 2.509100 2.639960 3.115380 3.680736 4.039391 11 H 3.492160 3.709207 4.040843 4.544524 4.746357 12 H 2.768542 2.460148 3.363114 4.045667 4.628547 13 C 1.509991 2.137245 2.131417 2.548942 2.766987 14 H 2.199543 3.069303 2.615328 2.783053 2.570730 15 C 2.548534 2.768862 2.766282 1.510407 2.137803 16 H 2.769496 2.561733 3.002268 2.200087 3.067493 6 7 8 9 10 6 H 0.000000 7 C 3.102961 0.000000 8 H 4.031426 1.073452 0.000000 9 H 3.339434 1.075654 1.822167 0.000000 10 C 3.683472 6.112812 7.015543 6.361675 0.000000 11 H 4.466701 7.015511 7.960742 7.163096 1.073475 12 H 4.018662 6.356387 7.158616 6.769075 1.075631 13 C 2.768552 4.955515 5.907484 5.115603 1.319015 14 H 3.029246 5.078839 6.101179 5.009700 2.075008 15 C 2.133175 1.319106 2.097746 2.096330 4.947283 16 H 2.630783 2.074782 2.423635 3.045136 5.064670 11 12 13 14 15 11 H 0.000000 12 H 1.821983 0.000000 13 C 2.097877 2.096243 0.000000 14 H 2.424310 3.045320 1.076809 0.000000 15 C 5.900798 5.100352 3.891559 4.217489 0.000000 16 H 6.089902 4.987410 4.209792 4.762657 1.076773 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598451 0.346833 0.362156 2 1 0 0.701997 1.357150 -0.023803 3 1 0 0.371086 0.421114 1.421760 4 6 0 -0.595291 -0.343883 -0.350006 5 1 0 -0.697074 -1.355003 0.034415 6 1 0 -0.368251 -0.417098 -1.409688 7 6 0 -3.052248 -0.155308 0.125236 8 1 0 -3.953185 0.417998 0.234471 9 1 0 -3.152900 -1.218949 0.250007 10 6 0 3.046651 0.150587 -0.151059 11 1 0 3.947629 -0.422982 -0.258791 12 1 0 3.140201 1.209304 -0.316427 13 6 0 1.896748 -0.402937 0.182310 14 1 0 1.849459 -1.462287 0.369546 15 6 0 -1.894070 0.404889 -0.166044 16 1 0 -1.840408 1.469671 -0.317042 --------------------------------------------------------------------- Rotational constants (GHZ): 18.1438429 1.3083263 1.2743875 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 211.7453431617 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) = -231.690957489 A.U. after 12 cycles Convg = 0.2780D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000907031 -0.002694187 0.003083435 2 1 0.001128994 0.000514022 -0.001050786 3 1 0.000175153 -0.000730244 -0.000249297 4 6 -0.000626742 0.002936650 -0.003295416 5 1 -0.001159089 -0.000595736 0.001071330 6 1 -0.000139116 0.000609245 0.000430319 7 6 -0.000590011 0.003066589 0.000542359 8 1 -0.000192290 0.000576440 0.000875448 9 1 0.001772555 0.000670266 0.000065465 10 6 0.000546766 -0.002900329 -0.000466239 11 1 0.000276872 -0.000582310 -0.000908553 12 1 -0.001598253 -0.000703976 -0.000177605 13 6 -0.000107238 0.002894293 0.001024692 14 1 -0.000747319 0.000220396 0.000002331 15 6 -0.000488344 -0.003068624 -0.000914159 16 1 0.000841032 -0.000212495 -0.000033324 ------------------------------------------------------------------- Cartesian Forces: Max 0.003295416 RMS 0.001395487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004528479 RMS 0.001253114 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 18 Trust test= 1.14D+00 RLast= 7.81D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00087 0.00233 0.00237 0.01268 0.01739 Eigenvalues --- 0.02681 0.02688 0.03380 0.03956 0.04027 Eigenvalues --- 0.04316 0.05337 0.05372 0.09180 0.10138 Eigenvalues --- 0.12765 0.13731 0.15690 0.15996 0.16000 Eigenvalues --- 0.16000 0.16056 0.16957 0.20116 0.21992 Eigenvalues --- 0.22001 0.25886 0.28543 0.30114 0.31613 Eigenvalues --- 0.37093 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37324 0.37421 0.37653 Eigenvalues --- 0.53936 0.620431000.000001000.000001000.00000 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=-9.19658387D-04. Quartic linear search produced a step of 1.10129. Iteration 1 RMS(Cart)= 0.11345693 RMS(Int)= 0.04812906 Iteration 2 RMS(Cart)= 0.06457162 RMS(Int)= 0.00152024 Iteration 3 RMS(Cart)= 0.00212152 RMS(Int)= 0.00012606 Iteration 4 RMS(Cart)= 0.00000167 RMS(Int)= 0.00012605 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05314 -0.00092 0.00006 -0.00169 -0.00164 2.05150 R2 2.05275 0.00044 0.00078 0.00035 0.00113 2.05388 R3 2.93321 -0.00222 0.00473 0.00008 0.00481 2.93802 R4 2.85347 -0.00033 -0.01049 -0.00006 -0.01055 2.84292 R5 2.05320 -0.00093 0.00005 -0.00166 -0.00161 2.05160 R6 2.05262 0.00044 0.00061 0.00047 0.00108 2.05371 R7 2.85425 -0.00036 -0.00870 -0.00248 -0.01118 2.84307 R8 2.02853 -0.00016 -0.00035 0.00012 -0.00023 2.02830 R9 2.03269 -0.00066 0.00024 -0.00132 -0.00109 2.03160 R10 2.49275 -0.00453 0.00130 -0.00538 -0.00408 2.48867 R11 2.02857 -0.00017 -0.00031 0.00007 -0.00024 2.02833 R12 2.03265 -0.00065 0.00013 -0.00120 -0.00108 2.03157 R13 2.49258 -0.00441 0.00128 -0.00543 -0.00415 2.48843 R14 2.03487 0.00018 0.00045 0.00058 0.00103 2.03590 R15 2.03481 0.00020 0.00040 0.00070 0.00110 2.03591 A1 1.87851 -0.00074 0.00581 -0.00375 0.00204 1.88055 A2 1.90087 0.00170 -0.00298 0.01202 0.00905 1.90992 A3 1.91503 0.00072 0.00199 0.00240 0.00441 1.91944 A4 1.89337 0.00073 0.00083 -0.00239 -0.00159 1.89178 A5 1.90721 0.00146 -0.00127 0.00603 0.00468 1.91189 A6 1.96671 -0.00376 -0.00391 -0.01398 -0.01791 1.94880 A7 1.90057 0.00164 -0.00351 0.01355 0.01005 1.91062 A8 1.89321 0.00071 0.00058 -0.00201 -0.00147 1.89173 A9 1.96582 -0.00340 -0.00415 -0.01194 -0.01610 1.94972 A10 1.87762 -0.00066 0.00490 -0.00229 0.00260 1.88021 A11 1.91527 0.00060 0.00176 0.00205 0.00384 1.91910 A12 1.90919 0.00122 0.00083 0.00100 0.00176 1.91095 A13 2.02392 0.00094 -0.00096 0.00304 0.00195 2.02587 A14 2.13242 -0.00105 -0.00160 0.00101 -0.00072 2.13169 A15 2.12670 0.00013 0.00263 -0.00362 -0.00112 2.12557 A16 2.02359 0.00099 -0.00107 0.00325 0.00212 2.02571 A17 2.13275 -0.00108 -0.00142 0.00098 -0.00051 2.13225 A18 2.12672 0.00010 0.00272 -0.00414 -0.00150 2.12522 A19 2.17888 -0.00018 0.00350 0.00008 0.00314 2.18202 A20 2.01531 0.00041 -0.00227 -0.00321 -0.00592 2.00939 A21 2.08872 -0.00022 0.00097 0.00253 0.00305 2.09177 A22 2.17894 -0.00022 0.00317 0.00002 0.00284 2.18179 A23 2.01561 0.00042 -0.00171 -0.00417 -0.00622 2.00939 A24 2.08825 -0.00018 -0.00020 0.00427 0.00373 2.09198 D1 3.13921 0.00001 -0.00056 0.00076 0.00020 3.13941 D2 1.10062 -0.00050 -0.00479 -0.00282 -0.00761 1.09301 D3 -1.01526 -0.00034 -0.00357 0.00499 0.00138 -1.01389 D4 -1.10408 0.00046 0.00519 0.00156 0.00674 -1.09734 D5 3.14052 -0.00005 0.00095 -0.00203 -0.00107 3.13945 D6 1.02464 0.00011 0.00217 0.00578 0.00792 1.03255 D7 1.00999 0.00039 0.00165 -0.00149 0.00020 1.01019 D8 -1.02859 -0.00012 -0.00259 -0.00507 -0.00762 -1.03621 D9 3.13870 0.00004 -0.00137 0.00274 0.00137 3.14007 D10 0.20822 -0.00076 -0.26476 -0.04311 -0.30782 -0.09961 D11 -2.95857 -0.00028 -0.21238 -0.07076 -0.28317 3.04144 D12 -1.84761 -0.00114 -0.27222 -0.04351 -0.31570 -2.16331 D13 1.26879 -0.00065 -0.21984 -0.07116 -0.29105 0.97774 D14 2.32941 -0.00062 -0.26982 -0.03551 -0.30529 2.02413 D15 -0.83737 -0.00014 -0.21743 -0.06317 -0.28064 -1.11801 D16 -2.37012 0.00071 0.26656 0.07313 0.33965 -2.03046 D17 0.80144 0.00013 0.23359 0.06826 0.30190 1.10335 D18 -0.24973 0.00093 0.26051 0.08381 0.34427 0.09454 D19 2.92183 0.00035 0.22754 0.07894 0.30652 -3.05484 D20 1.80632 0.00120 0.26797 0.08282 0.35075 2.15707 D21 -1.30531 0.00062 0.23500 0.07796 0.31300 -0.99231 D22 -3.12786 0.00002 -0.04292 0.01871 -0.02427 3.13105 D23 -0.01740 0.00063 -0.00871 0.02362 0.01498 -0.00242 D24 -0.00610 0.00118 -0.03878 0.04588 0.00703 0.00094 D25 3.10437 0.00179 -0.00457 0.05079 0.04628 -3.13253 D26 3.13152 -0.00011 0.05723 -0.04317 0.01411 -3.13755 D27 0.01611 -0.00063 0.00292 -0.01436 -0.01150 0.00461 D28 0.00707 -0.00109 0.04469 -0.04992 -0.00518 0.00189 D29 -3.10834 -0.00161 -0.00962 -0.02111 -0.03079 -3.13913 Item Value Threshold Converged? Maximum Force 0.004528 0.000450 NO RMS Force 0.001253 0.000300 NO Maximum Displacement 0.485084 0.001800 NO RMS Displacement 0.176235 0.001200 NO Predicted change in Energy=-2.031065D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214706 -0.116836 -0.162454 2 1 0 0.444135 -0.019598 0.894169 3 1 0 1.100437 -0.503662 -0.659565 4 6 0 -0.939443 -1.141708 -0.348922 5 1 0 -1.170919 -1.237807 -1.405256 6 1 0 -1.824471 -0.755893 0.150028 7 6 0 -0.463862 -3.597155 -0.474397 8 1 0 -0.200557 -4.532472 -0.018453 9 1 0 -0.612035 -3.615616 -1.539055 10 6 0 -0.269172 2.337124 -0.040342 11 1 0 -0.526653 3.273005 -0.498496 12 1 0 -0.125362 2.356411 1.024881 13 6 0 -0.138390 1.227713 -0.737563 14 1 0 -0.287389 1.244156 -1.804436 15 6 0 -0.586736 -2.487402 0.223960 16 1 0 -0.423060 -2.502730 1.288702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085608 0.000000 3 H 1.086864 1.754748 0.000000 4 C 1.554732 2.172256 2.159794 0.000000 5 H 2.172806 3.062644 2.500816 1.085659 0.000000 6 H 2.159694 2.498489 3.045349 1.086775 1.754502 7 C 3.559549 3.936540 3.471458 2.504225 2.633050 8 H 4.437457 4.649144 4.281930 3.486036 3.704004 9 H 3.849674 4.468491 3.659278 2.764748 2.446268 10 C 2.504190 2.633678 3.213928 3.556228 3.931446 11 H 3.486196 3.704482 4.115408 4.436492 4.645936 12 H 2.764482 2.446800 3.538356 3.845374 4.462864 13 C 1.504406 2.134870 2.130360 2.531182 2.755126 14 H 2.191004 3.068333 2.508318 2.869851 2.664604 15 C 2.532036 2.757160 2.749980 1.504489 2.134737 16 H 2.864453 2.659629 3.180103 2.191083 3.068669 6 7 8 9 10 6 H 0.000000 7 C 3.211532 0.000000 8 H 4.114370 1.073328 0.000000 9 H 3.535678 1.075078 1.822683 0.000000 10 C 3.467268 5.953317 6.869974 6.148073 0.000000 11 H 4.282164 6.870490 7.827021 6.967292 1.073348 12 H 3.652229 6.148770 6.967849 6.517340 1.075060 13 C 2.750523 4.842989 5.805232 4.931993 1.316820 14 H 3.191041 5.023788 6.047042 4.877828 2.075316 15 C 2.129690 1.316949 2.095283 2.093258 4.842185 16 H 2.512364 2.075560 2.424462 3.044739 5.021377 11 12 13 14 15 11 H 0.000000 12 H 1.822596 0.000000 13 C 2.095501 2.092926 0.000000 14 H 2.424656 3.044404 1.077353 0.000000 15 C 5.805846 4.931213 3.863627 4.257760 0.000000 16 H 6.046811 4.875395 4.254761 4.860562 1.077357 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551459 -0.182712 0.518398 2 1 0 -0.658615 -1.261873 0.568151 3 1 0 -0.230288 0.163801 1.497200 4 6 0 0.550555 0.180444 -0.516433 5 1 0 0.656721 1.259653 -0.568328 6 1 0 0.230354 -0.168003 -1.494767 7 6 0 2.966000 0.214023 0.143597 8 1 0 3.883140 -0.283573 0.395163 9 1 0 2.988847 1.288542 0.169629 10 6 0 -2.964859 -0.211650 -0.149159 11 1 0 -3.882981 0.287196 -0.394676 12 1 0 -2.988222 -1.286024 -0.179635 13 6 0 -1.871208 0.449237 0.168913 14 1 0 -1.883133 1.526276 0.192047 15 6 0 1.871461 -0.449253 -0.166894 16 1 0 1.881235 -1.526532 -0.175313 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1009150 1.3581087 1.3401929 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 213.0006189776 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) = -231.692449281 A.U. after 12 cycles Convg = 0.4646D-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 0.000804329 -0.002588083 0.001406009 2 1 -0.000088565 -0.000389656 -0.000502271 3 1 -0.000657648 -0.000370496 0.000705847 4 6 -0.001127218 0.002324723 -0.001358414 5 1 0.000128871 0.000427623 0.000532929 6 1 0.000601897 0.000527403 -0.000708214 7 6 0.001200884 0.001075770 -0.000399225 8 1 -0.000209770 0.000247651 0.000593912 9 1 -0.000623530 0.000137002 0.000307760 10 6 -0.000600136 -0.000853639 0.000492268 11 1 -0.000005642 -0.000339499 -0.000593870 12 1 0.000239748 -0.000191432 -0.000219934 13 6 0.000069099 0.002679483 -0.001512900 14 1 -0.000551374 0.000725847 0.000282778 15 6 0.000737890 -0.002565967 0.001190660 16 1 0.000081166 -0.000846732 -0.000217334 ------------------------------------------------------------------- Cartesian Forces: Max 0.002679483 RMS 0.000982234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002598312 RMS 0.000697331 Search for a local minimum. Step number 19 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 Trust test= 7.34D-01 RLast= 1.08D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00185 0.00234 0.00237 0.01274 0.01678 Eigenvalues --- 0.02681 0.02694 0.03431 0.03944 0.04058 Eigenvalues --- 0.04329 0.05359 0.05387 0.09028 0.10046 Eigenvalues --- 0.12660 0.13631 0.15636 0.15997 0.16000 Eigenvalues --- 0.16000 0.16029 0.17037 0.20107 0.21981 Eigenvalues --- 0.22000 0.24836 0.28543 0.29567 0.32219 Eigenvalues --- 0.37092 0.37207 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37335 0.37361 0.37618 Eigenvalues --- 0.53935 0.593621000.000001000.000001000.00000 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=-1.85408372D-04. Quartic linear search produced a step of 0.00465. Iteration 1 RMS(Cart)= 0.01201619 RMS(Int)= 0.00008780 Iteration 2 RMS(Cart)= 0.00012542 RMS(Int)= 0.00003810 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05150 -0.00054 -0.00001 -0.00155 -0.00155 2.04995 R2 2.05388 -0.00073 0.00001 -0.00191 -0.00191 2.05197 R3 2.93802 -0.00145 0.00002 -0.00385 -0.00383 2.93419 R4 2.84292 0.00260 -0.00005 0.00807 0.00802 2.85093 R5 2.05160 -0.00058 -0.00001 -0.00166 -0.00166 2.04993 R6 2.05371 -0.00063 0.00001 -0.00163 -0.00162 2.05209 R7 2.84307 0.00259 -0.00005 0.00773 0.00767 2.85075 R8 2.02830 -0.00001 0.00000 0.00009 0.00009 2.02838 R9 2.03160 -0.00022 -0.00001 -0.00054 -0.00054 2.03106 R10 2.48867 -0.00146 -0.00002 -0.00181 -0.00183 2.48684 R11 2.02833 -0.00004 0.00000 0.00002 0.00001 2.02835 R12 2.03157 -0.00019 -0.00001 -0.00045 -0.00045 2.03112 R13 2.48843 -0.00130 -0.00002 -0.00157 -0.00159 2.48684 R14 2.03590 -0.00019 0.00000 -0.00043 -0.00043 2.03547 R15 2.03591 -0.00019 0.00001 -0.00041 -0.00040 2.03551 A1 1.88055 -0.00021 0.00001 -0.00095 -0.00095 1.87959 A2 1.90992 0.00010 0.00004 -0.00072 -0.00068 1.90925 A3 1.91944 0.00042 0.00002 0.00118 0.00119 1.92063 A4 1.89178 -0.00014 -0.00001 -0.00065 -0.00064 1.89113 A5 1.91189 0.00080 0.00002 0.00685 0.00687 1.91876 A6 1.94880 -0.00095 -0.00008 -0.00558 -0.00566 1.94314 A7 1.91062 0.00010 0.00005 -0.00125 -0.00121 1.90941 A8 1.89173 -0.00015 -0.00001 -0.00072 -0.00071 1.89102 A9 1.94972 -0.00114 -0.00007 -0.00638 -0.00646 1.94326 A10 1.88021 -0.00023 0.00001 -0.00068 -0.00068 1.87953 A11 1.91910 0.00049 0.00002 0.00134 0.00134 1.92045 A12 1.91095 0.00095 0.00001 0.00788 0.00788 1.91883 A13 2.02587 0.00061 0.00001 0.00347 0.00341 2.02927 A14 2.13169 -0.00068 0.00000 -0.00462 -0.00470 2.12699 A15 2.12557 0.00008 -0.00001 0.00137 0.00129 2.12686 A16 2.02571 0.00062 0.00001 0.00356 0.00357 2.02928 A17 2.13225 -0.00076 0.00000 -0.00521 -0.00522 2.12703 A18 2.12522 0.00014 -0.00001 0.00166 0.00165 2.12687 A19 2.18202 -0.00053 0.00001 -0.00266 -0.00278 2.17924 A20 2.00939 0.00111 -0.00003 0.00586 0.00569 2.01508 A21 2.09177 -0.00058 0.00001 -0.00319 -0.00332 2.08845 A22 2.18179 -0.00046 0.00001 -0.00236 -0.00238 2.17941 A23 2.00939 0.00110 -0.00003 0.00567 0.00561 2.01500 A24 2.09198 -0.00064 0.00002 -0.00341 -0.00342 2.08857 D1 3.13941 0.00000 0.00000 0.00220 0.00220 -3.14158 D2 1.09301 0.00031 -0.00004 0.00412 0.00409 1.09710 D3 -1.01389 -0.00006 0.00001 -0.00122 -0.00121 -1.01510 D4 -1.09734 -0.00028 0.00003 0.00029 0.00032 -1.09702 D5 3.13945 0.00003 -0.00001 0.00221 0.00221 -3.14153 D6 1.03255 -0.00034 0.00004 -0.00313 -0.00309 1.02946 D7 1.01019 0.00004 0.00000 0.00490 0.00490 1.01509 D8 -1.03621 0.00034 -0.00004 0.00683 0.00679 -1.02942 D9 3.14007 -0.00003 0.00001 0.00149 0.00149 3.14157 D10 -0.09961 0.00004 -0.00143 -0.01604 -0.01750 -0.11711 D11 3.04144 0.00042 -0.00132 0.01551 0.01423 3.05567 D12 -2.16331 -0.00043 -0.00147 -0.01972 -0.02122 -2.18453 D13 0.97774 -0.00005 -0.00135 0.01184 0.01051 0.98824 D14 2.02413 -0.00018 -0.00142 -0.01989 -0.02133 2.00280 D15 -1.11801 0.00020 -0.00131 0.01167 0.01040 -1.10761 D16 -2.03046 0.00009 0.00158 0.02689 0.02848 -2.00199 D17 1.10335 -0.00004 0.00140 0.01272 0.01410 1.11745 D18 0.09454 -0.00021 0.00160 0.02193 0.02354 0.11808 D19 -3.05484 -0.00033 0.00143 0.00776 0.00916 -3.04568 D20 2.15707 0.00037 0.00163 0.02664 0.02829 2.18536 D21 -0.99231 0.00025 0.00146 0.01246 0.01392 -0.97839 D22 3.13105 0.00014 -0.00011 -0.00211 -0.00220 3.12885 D23 -0.00242 0.00027 0.00007 0.01265 0.01270 0.01028 D24 0.00094 -0.00059 0.00003 -0.02575 -0.02570 -0.02476 D25 -3.13253 -0.00047 0.00022 -0.01099 -0.01079 3.13986 D26 -3.13755 0.00019 0.00007 0.01785 0.01787 -3.11968 D27 0.00461 -0.00020 -0.00005 -0.01509 -0.01510 -0.01049 D28 0.00189 0.00039 -0.00002 0.02308 0.02301 0.02490 D29 -3.13913 0.00000 -0.00014 -0.00986 -0.00996 3.13409 Item Value Threshold Converged? Maximum Force 0.002598 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.037175 0.001800 NO RMS Displacement 0.012044 0.001200 NO Predicted change in Energy=-9.350292D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220151 -0.124016 -0.165383 2 1 0 0.452227 -0.029056 0.890025 3 1 0 1.099738 -0.522296 -0.662153 4 6 0 -0.944345 -1.134657 -0.348275 5 1 0 -1.176537 -1.229747 -1.403636 6 1 0 -1.823935 -0.736220 0.148501 7 6 0 -0.452640 -3.588186 -0.474642 8 1 0 -0.191704 -4.522527 -0.015240 9 1 0 -0.601543 -3.606588 -1.538910 10 6 0 -0.270936 2.329617 -0.039121 11 1 0 -0.540108 3.262229 -0.497240 12 1 0 -0.121079 2.348115 1.025040 13 6 0 -0.129071 1.225848 -0.741519 14 1 0 -0.294760 1.246229 -1.805631 15 6 0 -0.595297 -2.484507 0.227741 16 1 0 -0.438931 -2.506707 1.293244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084786 0.000000 3 H 1.085855 1.752658 0.000000 4 C 1.552705 2.169367 2.156799 0.000000 5 H 2.169481 3.058662 2.496340 1.084778 0.000000 6 H 2.156758 2.496167 3.041511 1.085917 1.752662 7 C 3.542423 3.917717 3.441616 2.505504 2.636151 8 H 4.420301 4.628761 4.253018 3.486408 3.706742 9 H 3.832762 4.450718 3.629865 2.765062 2.449141 10 C 2.505479 2.636212 3.224953 3.542633 3.918047 11 H 3.486371 3.706992 4.127823 4.417941 4.626494 12 H 2.764955 2.449051 3.546304 3.833205 4.451242 13 C 1.508649 2.138838 2.138289 2.528102 2.750551 14 H 2.198436 3.074232 2.525836 2.866089 2.658870 15 C 2.528125 2.750484 2.741410 1.508550 2.138610 16 H 2.870400 2.663739 3.182604 2.198306 3.073736 6 7 8 9 10 6 H 0.000000 7 C 3.225286 0.000000 8 H 4.126392 1.073373 0.000000 9 H 3.546915 1.074791 1.824412 0.000000 10 C 3.441856 5.936590 6.852644 6.131655 0.000000 11 H 4.248858 6.851011 7.807441 6.947625 1.073355 12 H 3.630587 6.131774 6.949308 6.501013 1.074820 13 C 2.741243 4.832272 5.794413 4.920518 1.315977 14 H 3.176022 5.016775 6.041081 4.869814 2.072403 15 C 2.138302 1.315980 2.091759 2.092883 4.832413 16 H 2.522557 2.072488 2.415943 3.042577 5.019308 11 12 13 14 15 11 H 0.000000 12 H 1.824425 0.000000 13 C 2.091763 2.092911 0.000000 14 H 2.415852 3.042534 1.077127 0.000000 15 C 5.792548 4.920853 3.863103 4.259497 0.000000 16 H 6.041250 4.872603 4.262422 4.869121 1.077145 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543909 -0.175052 0.525950 2 1 0 -0.647993 -1.252852 0.591336 3 1 0 -0.210668 0.183707 1.495136 4 6 0 0.543762 0.175008 -0.525394 5 1 0 0.647983 1.252780 -0.590893 6 1 0 0.210364 -0.183756 -1.494595 7 6 0 2.956497 0.216945 0.148774 8 1 0 3.873429 -0.279920 0.402722 9 1 0 2.978390 1.291439 0.161435 10 6 0 -2.956791 -0.216976 -0.147600 11 1 0 -3.871421 0.279839 -0.409743 12 1 0 -2.978848 -1.291506 -0.159311 13 6 0 -1.869989 0.452053 0.173425 14 1 0 -1.885620 1.529046 0.166812 15 6 0 1.869839 -0.451951 -0.173024 16 1 0 1.887939 -1.528941 -0.175688 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9193244 1.3638062 1.3466284 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 213.1055130961 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) = -231.692525325 A.U. after 10 cycles Convg = 0.3725D-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 0.000639970 -0.000068474 -0.000119837 2 1 0.000003572 0.000137053 -0.000034902 3 1 -0.000164824 -0.000055082 0.000101340 4 6 -0.000392348 0.000202543 0.000014221 5 1 0.000028169 -0.000104820 0.000011570 6 1 0.000195842 -0.000029130 -0.000099078 7 6 -0.000766611 -0.000385741 -0.000161711 8 1 0.000267878 0.000064259 0.000005115 9 1 0.000207866 0.000130874 0.000065894 10 6 0.000212484 0.000277075 0.000267810 11 1 0.000032851 0.000013909 -0.000053727 12 1 0.000077321 -0.000068343 -0.000130609 13 6 -0.001295915 -0.000327627 -0.000044113 14 1 0.000544530 0.000128870 0.000030547 15 6 0.000576700 0.000157392 0.000256624 16 1 -0.000167485 -0.000072759 -0.000109145 ------------------------------------------------------------------- Cartesian Forces: Max 0.001295915 RMS 0.000304314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000280506 RMS 0.000118037 Search for a local minimum. Step number 20 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 Trust test= 8.13D-01 RLast= 8.38D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00183 0.00235 0.00237 0.01274 0.02064 Eigenvalues --- 0.02678 0.02936 0.03422 0.03978 0.04096 Eigenvalues --- 0.04342 0.05371 0.05403 0.08966 0.10013 Eigenvalues --- 0.12625 0.13613 0.15669 0.15991 0.16000 Eigenvalues --- 0.16000 0.16027 0.16469 0.19978 0.21977 Eigenvalues --- 0.22005 0.23762 0.28542 0.29364 0.31349 Eigenvalues --- 0.36793 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37295 0.37338 0.37497 Eigenvalues --- 0.53935 0.593501000.000001000.000001000.00000 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=-1.78660474D-05. Quartic linear search produced a step of -0.15229. Iteration 1 RMS(Cart)= 0.00408551 RMS(Int)= 0.00002081 Iteration 2 RMS(Cart)= 0.00002302 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04995 -0.00002 0.00024 -0.00031 -0.00007 2.04987 R2 2.05197 -0.00016 0.00029 -0.00094 -0.00065 2.05132 R3 2.93419 0.00006 0.00058 -0.00049 0.00009 2.93428 R4 2.85093 0.00009 -0.00122 0.00215 0.00093 2.85186 R5 2.04993 -0.00001 0.00025 -0.00031 -0.00006 2.04987 R6 2.05209 -0.00021 0.00025 -0.00099 -0.00075 2.05134 R7 2.85075 0.00014 -0.00117 0.00226 0.00109 2.85183 R8 2.02838 0.00001 -0.00001 0.00005 0.00004 2.02842 R9 2.03106 -0.00010 0.00008 -0.00028 -0.00020 2.03086 R10 2.48684 0.00018 0.00028 0.00001 0.00029 2.48713 R11 2.02835 0.00003 0.00000 0.00007 0.00007 2.02842 R12 2.03112 -0.00012 0.00007 -0.00031 -0.00024 2.03088 R13 2.48684 0.00020 0.00024 0.00010 0.00034 2.48718 R14 2.03547 -0.00011 0.00006 -0.00038 -0.00032 2.03516 R15 2.03551 -0.00013 0.00006 -0.00043 -0.00037 2.03514 A1 1.87959 0.00001 0.00015 0.00010 0.00025 1.87984 A2 1.90925 0.00009 0.00010 -0.00029 -0.00019 1.90906 A3 1.92063 -0.00012 -0.00018 -0.00088 -0.00106 1.91957 A4 1.89113 -0.00007 0.00010 -0.00033 -0.00023 1.89090 A5 1.91876 0.00012 -0.00105 0.00219 0.00114 1.91990 A6 1.94314 -0.00002 0.00086 -0.00076 0.00011 1.94324 A7 1.90941 0.00004 0.00018 -0.00061 -0.00043 1.90898 A8 1.89102 -0.00005 0.00011 -0.00026 -0.00016 1.89086 A9 1.94326 0.00004 0.00098 -0.00085 0.00013 1.94339 A10 1.87953 0.00002 0.00010 0.00024 0.00035 1.87988 A11 1.92045 -0.00010 -0.00020 -0.00052 -0.00072 1.91973 A12 1.91883 0.00005 -0.00120 0.00203 0.00083 1.91966 A13 2.02927 0.00009 -0.00052 0.00104 0.00051 2.02978 A14 2.12699 0.00000 0.00072 -0.00089 -0.00018 2.12681 A15 2.12686 -0.00009 -0.00020 -0.00006 -0.00027 2.12659 A16 2.02928 0.00009 -0.00054 0.00103 0.00048 2.02976 A17 2.12703 0.00000 0.00079 -0.00106 -0.00026 2.12677 A18 2.12687 -0.00009 -0.00025 0.00002 -0.00023 2.12665 A19 2.17924 -0.00011 0.00042 -0.00126 -0.00084 2.17840 A20 2.01508 0.00008 -0.00087 0.00185 0.00098 2.01606 A21 2.08845 0.00004 0.00051 -0.00033 0.00017 2.08862 A22 2.17941 -0.00016 0.00036 -0.00140 -0.00104 2.17838 A23 2.01500 0.00013 -0.00085 0.00195 0.00110 2.01609 A24 2.08857 0.00004 0.00052 -0.00056 -0.00004 2.08853 D1 -3.14158 -0.00001 -0.00033 0.00080 0.00046 -3.14111 D2 1.09710 -0.00003 -0.00062 0.00099 0.00037 1.09747 D3 -1.01510 -0.00008 0.00018 -0.00083 -0.00065 -1.01574 D4 -1.09702 0.00001 -0.00005 0.00057 0.00052 -1.09649 D5 -3.14153 -0.00002 -0.00034 0.00077 0.00043 -3.14110 D6 1.02946 -0.00006 0.00047 -0.00105 -0.00058 1.02888 D7 1.01509 0.00010 -0.00075 0.00260 0.00185 1.01694 D8 -1.02942 0.00008 -0.00103 0.00279 0.00176 -1.02766 D9 3.14157 0.00003 -0.00023 0.00098 0.00075 -3.14087 D10 -0.11711 0.00015 0.00267 -0.00355 -0.00088 -0.11798 D11 3.05567 -0.00020 -0.00217 -0.01353 -0.01571 3.03996 D12 -2.18453 0.00014 0.00323 -0.00447 -0.00123 -2.18576 D13 0.98824 -0.00021 -0.00160 -0.01445 -0.01606 0.97219 D14 2.00280 0.00016 0.00325 -0.00502 -0.00176 2.00103 D15 -1.10761 -0.00018 -0.00158 -0.01500 -0.01659 -1.12421 D16 -2.00199 -0.00004 -0.00434 0.00680 0.00246 -1.99952 D17 1.11745 0.00004 -0.00215 0.00568 0.00354 1.12098 D18 0.11808 -0.00003 -0.00358 0.00511 0.00153 0.11960 D19 -3.04568 0.00006 -0.00140 0.00399 0.00260 -3.04308 D20 2.18536 -0.00003 -0.00431 0.00634 0.00202 2.18738 D21 -0.97839 0.00005 -0.00212 0.00522 0.00310 -0.97529 D22 3.12885 -0.00019 0.00034 -0.00842 -0.00809 3.12076 D23 0.01028 -0.00028 -0.00193 -0.00729 -0.00922 0.00106 D24 -0.02476 0.00024 0.00391 0.00074 0.00465 -0.02011 D25 3.13986 0.00014 0.00164 0.00188 0.00352 -3.13980 D26 -3.11968 -0.00022 -0.00272 -0.00372 -0.00643 -3.12611 D27 -0.01049 0.00014 0.00230 0.00669 0.00898 -0.00151 D28 0.02490 -0.00011 -0.00350 -0.00217 -0.00566 0.01924 D29 3.13409 0.00025 0.00152 0.00825 0.00975 -3.13934 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.018527 0.001800 NO RMS Displacement 0.004088 0.001200 NO Predicted change in Energy=-1.147200D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219074 -0.124609 -0.167454 2 1 0 0.453477 -0.028675 0.887311 3 1 0 1.096860 -0.524032 -0.665736 4 6 0 -0.946461 -1.134819 -0.346482 5 1 0 -1.180482 -1.231064 -1.401303 6 1 0 -1.824371 -0.735118 0.151388 7 6 0 -0.454173 -3.588154 -0.473904 8 1 0 -0.185588 -4.521256 -0.016349 9 1 0 -0.599740 -3.604405 -1.538562 10 6 0 -0.272103 2.328937 -0.038799 11 1 0 -0.536476 3.263192 -0.496449 12 1 0 -0.125335 2.344902 1.025705 13 6 0 -0.131396 1.225820 -0.742794 14 1 0 -0.284956 1.250297 -1.808469 15 6 0 -0.596580 -2.485030 0.229687 16 1 0 -0.440522 -2.508457 1.295014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084747 0.000000 3 H 1.085510 1.752506 0.000000 4 C 1.552755 2.169245 2.156420 0.000000 5 H 2.169189 3.058318 2.495444 1.084747 0.000000 6 H 2.156397 2.495843 3.040698 1.085523 1.752543 7 C 3.541654 3.917476 3.439673 2.505482 2.635046 8 H 4.417815 4.626909 4.247845 3.486528 3.705843 9 H 3.828756 4.447467 3.623393 2.764078 2.447212 10 C 2.505534 2.634859 3.225917 3.542179 3.918568 11 H 3.486588 3.705562 4.127894 4.419624 4.629454 12 H 2.764188 2.447049 3.547607 3.829570 4.448734 13 C 1.509141 2.138476 2.139283 2.528638 2.751453 14 H 2.199397 3.073806 2.522597 2.874678 2.669252 15 C 2.528754 2.751139 2.741357 1.509125 2.138575 16 H 2.873431 2.667353 3.185283 2.199401 3.073987 6 7 8 9 10 6 H 0.000000 7 C 3.226181 0.000000 8 H 4.128993 1.073393 0.000000 9 H 3.548022 1.074687 1.824629 0.000000 10 C 3.440079 5.935860 6.850776 6.128718 0.000000 11 H 4.250277 6.851877 7.807128 6.946502 1.073391 12 H 3.624594 6.128468 6.945044 6.495751 1.074693 13 C 2.740622 4.832270 5.793060 4.917689 1.316159 14 H 3.186333 5.021983 6.044204 4.872379 2.072525 15 C 2.139110 1.316131 2.091809 2.092777 4.832355 16 H 2.523419 2.072438 2.415787 3.042303 5.020737 11 12 13 14 15 11 H 0.000000 12 H 1.824622 0.000000 13 C 2.091808 2.092838 0.000000 14 H 2.415865 3.042397 1.076959 0.000000 15 C 5.794217 4.917720 3.864263 4.266598 0.000000 16 H 6.044045 4.871033 4.265331 4.876888 1.076951 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543481 0.168894 -0.527606 2 1 0 -0.648264 1.245874 -0.603839 3 1 0 -0.209152 -0.199408 -1.492443 4 6 0 0.543737 -0.169601 0.528057 5 1 0 0.648804 -1.246582 0.603882 6 1 0 0.209137 0.198275 1.492976 7 6 0 2.956199 -0.218817 -0.146513 8 1 0 3.871552 0.274894 -0.412129 9 1 0 2.975276 -1.293310 -0.153872 10 6 0 -2.956222 0.219487 0.146055 11 1 0 -3.873017 -0.273729 0.407578 12 1 0 -2.975099 1.293996 0.152185 13 6 0 -1.870281 -0.454251 -0.168722 14 1 0 -1.891287 -1.531001 -0.165499 15 6 0 1.870366 0.454280 0.169885 16 1 0 1.890149 1.531035 0.164220 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8972787 1.3638848 1.3467073 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 213.0892302343 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) = -231.692533889 A.U. after 13 cycles Convg = 0.5409D-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 -0.000039293 0.000062647 0.000074417 2 1 0.000017649 0.000070038 0.000006753 3 1 0.000019896 0.000038626 -0.000046283 4 6 -0.000173918 -0.000113802 0.000006432 5 1 -0.000029717 -0.000084156 0.000000762 6 1 -0.000017679 0.000002524 0.000018755 7 6 0.000282164 -0.000000246 -0.000067984 8 1 -0.000197671 -0.000040174 0.000024075 9 1 -0.000070759 0.000022120 0.000038503 10 6 -0.000010167 0.000025281 0.000003896 11 1 0.000017504 0.000002121 0.000000738 12 1 -0.000046840 -0.000054382 -0.000028089 13 6 0.000234022 -0.000074641 0.000040374 14 1 -0.000095087 -0.000044676 0.000036193 15 6 0.000177658 0.000163340 -0.000105502 16 1 -0.000067762 0.000025380 -0.000003040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282164 RMS 0.000086675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000218685 RMS 0.000056899 Search for a local minimum. Step number 21 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 Trust test= 7.47D-01 RLast= 3.58D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00179 0.00235 0.00237 0.01361 0.01948 Eigenvalues --- 0.02685 0.03390 0.03696 0.04077 0.04249 Eigenvalues --- 0.04384 0.05372 0.05398 0.08967 0.10046 Eigenvalues --- 0.12653 0.13318 0.15685 0.15894 0.16000 Eigenvalues --- 0.16000 0.16006 0.16413 0.20041 0.21982 Eigenvalues --- 0.22026 0.23494 0.28545 0.29484 0.32254 Eigenvalues --- 0.36671 0.37206 0.37223 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37238 0.37363 0.37514 Eigenvalues --- 0.53948 0.593471000.000001000.000001000.00000 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=-2.17345630D-06. Quartic linear search produced a step of -0.20200. Iteration 1 RMS(Cart)= 0.00149037 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04987 0.00002 0.00002 0.00003 0.00005 2.04992 R2 2.05132 0.00002 0.00013 -0.00013 0.00000 2.05132 R3 2.93428 0.00010 -0.00002 0.00039 0.00037 2.93465 R4 2.85186 -0.00017 -0.00019 -0.00023 -0.00042 2.85144 R5 2.04987 0.00001 0.00001 0.00003 0.00004 2.04992 R6 2.05134 0.00002 0.00015 -0.00016 -0.00001 2.05133 R7 2.85183 -0.00017 -0.00022 -0.00015 -0.00037 2.85146 R8 2.02842 0.00000 -0.00001 0.00000 -0.00001 2.02841 R9 2.03086 -0.00003 0.00004 -0.00010 -0.00006 2.03080 R10 2.48713 0.00002 -0.00006 0.00012 0.00006 2.48719 R11 2.02842 0.00000 -0.00001 0.00001 0.00000 2.02841 R12 2.03088 -0.00004 0.00005 -0.00013 -0.00008 2.03079 R13 2.48718 -0.00003 -0.00007 0.00007 0.00000 2.48718 R14 2.03516 -0.00002 0.00006 -0.00014 -0.00007 2.03508 R15 2.03514 -0.00001 0.00007 -0.00013 -0.00006 2.03508 A1 1.87984 0.00001 -0.00005 0.00022 0.00017 1.88000 A2 1.90906 0.00005 0.00004 0.00041 0.00045 1.90951 A3 1.91957 -0.00004 0.00021 -0.00052 -0.00030 1.91927 A4 1.89090 0.00001 0.00005 -0.00005 -0.00001 1.89090 A5 1.91990 -0.00004 -0.00023 -0.00031 -0.00054 1.91936 A6 1.94324 0.00002 -0.00002 0.00026 0.00024 1.94348 A7 1.90898 0.00009 0.00009 0.00035 0.00044 1.90942 A8 1.89086 0.00001 0.00003 0.00000 0.00003 1.89090 A9 1.94339 -0.00007 -0.00003 -0.00004 -0.00007 1.94333 A10 1.87988 -0.00001 -0.00007 0.00018 0.00011 1.87999 A11 1.91973 -0.00004 0.00015 -0.00061 -0.00046 1.91926 A12 1.91966 0.00003 -0.00017 0.00014 -0.00003 1.91963 A13 2.02978 0.00002 -0.00010 0.00020 0.00010 2.02988 A14 2.12681 0.00003 0.00004 0.00022 0.00026 2.12707 A15 2.12659 -0.00005 0.00005 -0.00043 -0.00037 2.12622 A16 2.02976 0.00003 -0.00010 0.00022 0.00012 2.02989 A17 2.12677 0.00003 0.00005 0.00024 0.00029 2.12706 A18 2.12665 -0.00006 0.00005 -0.00045 -0.00041 2.12624 A19 2.17840 -0.00002 0.00017 -0.00033 -0.00015 2.17825 A20 2.01606 -0.00001 -0.00020 0.00009 -0.00010 2.01596 A21 2.08862 0.00003 -0.00003 0.00025 0.00022 2.08884 A22 2.17838 -0.00001 0.00021 -0.00031 -0.00010 2.17827 A23 2.01609 -0.00003 -0.00022 0.00010 -0.00013 2.01597 A24 2.08853 0.00004 0.00001 0.00030 0.00031 2.08883 D1 -3.14111 0.00001 -0.00009 -0.00050 -0.00059 3.14148 D2 1.09747 -0.00004 -0.00007 -0.00090 -0.00098 1.09649 D3 -1.01574 -0.00004 0.00013 -0.00105 -0.00092 -1.01666 D4 -1.09649 0.00005 -0.00011 -0.00004 -0.00015 -1.09664 D5 -3.14110 0.00001 -0.00009 -0.00045 -0.00054 3.14155 D6 1.02888 0.00001 0.00012 -0.00060 -0.00048 1.02840 D7 1.01694 0.00002 -0.00037 -0.00030 -0.00067 1.01627 D8 -1.02766 -0.00002 -0.00036 -0.00070 -0.00106 -1.02872 D9 -3.14087 -0.00002 -0.00015 -0.00085 -0.00100 3.14131 D10 -0.11798 -0.00005 0.00018 -0.00183 -0.00165 -0.11963 D11 3.03996 0.00000 0.00317 -0.00304 0.00013 3.04010 D12 -2.18576 -0.00001 0.00025 -0.00159 -0.00134 -2.18710 D13 0.97219 0.00004 0.00324 -0.00280 0.00044 0.97263 D14 2.00103 -0.00001 0.00036 -0.00149 -0.00113 1.99990 D15 -1.12421 0.00004 0.00335 -0.00270 0.00065 -1.12355 D16 -1.99952 -0.00005 -0.00050 -0.00072 -0.00122 -2.00074 D17 1.12098 0.00003 -0.00071 0.00443 0.00371 1.12470 D18 0.11960 -0.00002 -0.00031 -0.00072 -0.00102 0.11858 D19 -3.04308 0.00007 -0.00053 0.00443 0.00390 -3.03917 D20 2.18738 -0.00004 -0.00041 -0.00079 -0.00120 2.18619 D21 -0.97529 0.00004 -0.00063 0.00436 0.00373 -0.97156 D22 3.12076 0.00022 0.00163 0.00454 0.00617 3.12693 D23 0.00106 0.00013 0.00186 -0.00081 0.00106 0.00212 D24 -0.02011 -0.00002 -0.00094 0.00251 0.00157 -0.01854 D25 -3.13980 -0.00010 -0.00071 -0.00284 -0.00355 3.13984 D26 -3.12611 0.00001 0.00130 -0.00022 0.00108 -3.12503 D27 -0.00151 -0.00004 -0.00181 0.00104 -0.00077 -0.00228 D28 0.01924 -0.00002 0.00114 -0.00152 -0.00038 0.01886 D29 -3.13934 -0.00007 -0.00197 -0.00027 -0.00224 -3.14158 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.007697 0.001800 NO RMS Displacement 0.001491 0.001200 NO Predicted change in Energy=-1.672845D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219887 -0.124100 -0.167331 2 1 0 0.454686 -0.027353 0.887297 3 1 0 1.097626 -0.523271 -0.665898 4 6 0 -0.945525 -1.134836 -0.345902 5 1 0 -1.180329 -1.231432 -1.400541 6 1 0 -1.823257 -0.735679 0.152703 7 6 0 -0.453580 -3.587967 -0.474361 8 1 0 -0.189661 -4.522421 -0.016859 9 1 0 -0.599748 -3.603431 -1.538915 10 6 0 -0.272536 2.328920 -0.039217 11 1 0 -0.537824 3.262998 -0.496698 12 1 0 -0.127128 2.344413 1.025437 13 6 0 -0.130579 1.225897 -0.743107 14 1 0 -0.284672 1.249739 -1.808679 15 6 0 -0.594695 -2.484870 0.229595 16 1 0 -0.441437 -2.509076 1.295278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084772 0.000000 3 H 1.085511 1.752632 0.000000 4 C 1.552952 2.169767 2.156589 0.000000 5 H 2.169700 3.058968 2.496052 1.084770 0.000000 6 H 2.156592 2.496073 3.040852 1.085517 1.752624 7 C 3.542062 3.918804 3.440245 2.505267 2.634242 8 H 4.419910 4.630153 4.251066 3.486450 3.704943 9 H 3.828680 4.448221 3.623620 2.763476 2.445935 10 C 2.505234 2.634256 3.225689 3.541832 3.918342 11 H 3.486408 3.704987 4.127852 4.419265 4.629217 12 H 2.763453 2.445990 3.547429 3.828253 4.447614 13 C 1.508918 2.138080 2.138700 2.528827 2.751847 14 H 2.199099 3.073419 2.521956 2.874480 2.669267 15 C 2.528701 2.751938 2.741118 1.508930 2.138087 16 H 2.874837 2.669913 3.187216 2.199117 3.073398 6 7 8 9 10 6 H 0.000000 7 C 3.225642 0.000000 8 H 4.127565 1.073389 0.000000 9 H 3.547188 1.074653 1.824655 0.000000 10 C 3.439962 5.935628 6.851879 6.127720 0.000000 11 H 4.250115 6.851519 7.807958 6.945351 1.073391 12 H 3.622912 6.127732 6.945769 6.494315 1.074649 13 C 2.741426 4.832167 5.794315 4.916893 1.316159 14 H 3.186871 5.021188 6.044623 4.870863 2.072625 15 C 2.138912 1.316165 2.091986 2.092565 4.832041 16 H 2.521873 2.072624 2.416330 3.042256 5.021515 11 12 13 14 15 11 H 0.000000 12 H 1.824654 0.000000 13 C 2.091973 2.092568 0.000000 14 H 2.416318 3.042260 1.076920 0.000000 15 C 5.793852 4.916702 3.864109 4.265908 0.000000 16 H 6.044610 4.871136 4.266341 4.877275 1.076919 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543861 -0.168451 0.528126 2 1 0 -0.649437 -1.245252 0.606128 3 1 0 -0.209710 0.201411 1.492428 4 6 0 0.543775 0.168234 -0.527976 5 1 0 0.649201 1.245046 -0.605993 6 1 0 0.209639 -0.201667 -1.492276 7 6 0 2.956106 0.219492 0.146111 8 1 0 3.873170 -0.273139 0.407785 9 1 0 2.974402 1.293977 0.151403 10 6 0 -2.956050 -0.219302 -0.146378 11 1 0 -3.872645 0.273499 -0.409381 12 1 0 -2.974323 -1.293779 -0.152435 13 6 0 -1.870285 0.454607 0.168639 14 1 0 -1.890659 1.531322 0.163515 15 6 0 1.870209 -0.454598 -0.168088 16 1 0 1.891005 -1.531308 -0.163779 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8979239 1.3639578 1.3467643 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 213.0934327339 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) = -231.692535065 A.U. after 13 cycles Convg = 0.6743D-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 0.000002688 0.000031335 0.000007544 2 1 -0.000007573 -0.000013276 -0.000006479 3 1 0.000023372 -0.000019875 -0.000004485 4 6 0.000098242 0.000011449 -0.000042167 5 1 0.000004507 0.000007255 0.000004281 6 1 -0.000016845 -0.000014444 0.000020585 7 6 0.000000027 0.000003616 0.000010939 8 1 0.000012483 0.000017157 0.000004748 9 1 0.000025930 0.000011805 -0.000005735 10 6 -0.000091797 -0.000008054 -0.000003831 11 1 0.000046802 -0.000003237 -0.000010731 12 1 0.000023705 -0.000002529 0.000001355 13 6 0.000005539 -0.000005831 0.000027035 14 1 -0.000015177 0.000003725 -0.000006226 15 6 -0.000200507 -0.000031815 0.000007559 16 1 0.000088603 0.000012718 -0.000004394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200507 RMS 0.000040331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052451 RMS 0.000017916 Search for a local minimum. Step number 22 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 22 Trust test= 7.03D-01 RLast= 1.10D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00187 0.00235 0.00237 0.01630 0.02302 Eigenvalues --- 0.02689 0.03264 0.03722 0.04066 0.04217 Eigenvalues --- 0.04651 0.05359 0.05373 0.09009 0.09994 Eigenvalues --- 0.12689 0.13264 0.15564 0.15851 0.16000 Eigenvalues --- 0.16000 0.16003 0.16397 0.20038 0.21995 Eigenvalues --- 0.22206 0.23401 0.28552 0.29519 0.31780 Eigenvalues --- 0.36672 0.37213 0.37221 0.37230 0.37230 Eigenvalues --- 0.37231 0.37232 0.37249 0.37383 0.37506 Eigenvalues --- 0.53952 0.593761000.000001000.000001000.00000 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=-2.98275593D-07. Quartic linear search produced a step of -0.22903. Iteration 1 RMS(Cart)= 0.00077436 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04992 -0.00001 -0.00001 -0.00001 -0.00002 2.04991 R2 2.05132 0.00003 0.00000 0.00008 0.00008 2.05140 R3 2.93465 -0.00002 -0.00009 0.00005 -0.00004 2.93462 R4 2.85144 -0.00001 0.00010 -0.00018 -0.00008 2.85136 R5 2.04992 -0.00001 -0.00001 0.00000 -0.00001 2.04991 R6 2.05133 0.00002 0.00000 0.00006 0.00006 2.05139 R7 2.85146 -0.00002 0.00008 -0.00019 -0.00011 2.85135 R8 2.02841 -0.00001 0.00000 -0.00002 -0.00002 2.02839 R9 2.03080 0.00000 0.00001 -0.00002 0.00000 2.03080 R10 2.48719 -0.00003 -0.00001 -0.00002 -0.00004 2.48715 R11 2.02841 -0.00001 0.00000 -0.00002 -0.00002 2.02839 R12 2.03079 0.00000 0.00002 -0.00002 0.00000 2.03079 R13 2.48718 -0.00002 0.00000 -0.00003 -0.00003 2.48715 R14 2.03508 0.00001 0.00002 0.00000 0.00002 2.03510 R15 2.03508 0.00001 0.00001 0.00000 0.00002 2.03510 A1 1.88000 -0.00001 -0.00004 0.00004 0.00000 1.88001 A2 1.90951 0.00000 -0.00010 0.00010 0.00000 1.90951 A3 1.91927 0.00002 0.00007 -0.00003 0.00004 1.91931 A4 1.89090 0.00000 0.00000 0.00002 0.00002 1.89091 A5 1.91936 0.00002 0.00012 -0.00007 0.00005 1.91941 A6 1.94348 -0.00004 -0.00006 -0.00006 -0.00011 1.94337 A7 1.90942 -0.00001 -0.00010 0.00019 0.00009 1.90951 A8 1.89090 0.00001 -0.00001 0.00004 0.00003 1.89092 A9 1.94333 0.00002 0.00002 0.00003 0.00004 1.94337 A10 1.87999 0.00000 -0.00002 0.00005 0.00002 1.88001 A11 1.91926 0.00001 0.00011 -0.00006 0.00004 1.91930 A12 1.91963 -0.00003 0.00001 -0.00023 -0.00023 1.91941 A13 2.02988 0.00001 -0.00002 0.00009 0.00007 2.02995 A14 2.12707 -0.00001 -0.00006 0.00003 -0.00003 2.12704 A15 2.12622 0.00000 0.00009 -0.00012 -0.00003 2.12619 A16 2.02989 0.00001 -0.00003 0.00009 0.00007 2.02995 A17 2.12706 -0.00001 -0.00007 0.00006 -0.00001 2.12705 A18 2.12624 0.00000 0.00009 -0.00015 -0.00006 2.12618 A19 2.17825 0.00001 0.00003 0.00004 0.00007 2.17832 A20 2.01596 0.00000 0.00002 -0.00005 -0.00002 2.01593 A21 2.08884 -0.00001 -0.00005 0.00001 -0.00005 2.08880 A22 2.17827 0.00000 0.00002 0.00001 0.00004 2.17831 A23 2.01597 0.00000 0.00003 -0.00006 -0.00003 2.01594 A24 2.08883 -0.00001 -0.00007 0.00003 -0.00004 2.08880 D1 3.14148 0.00000 0.00014 -0.00007 0.00007 3.14155 D2 1.09649 -0.00001 0.00022 -0.00025 -0.00003 1.09646 D3 -1.01666 0.00001 0.00021 0.00000 0.00021 -1.01645 D4 -1.09664 0.00000 0.00003 0.00005 0.00008 -1.09656 D5 3.14155 -0.00001 0.00012 -0.00014 -0.00001 3.14154 D6 1.02840 0.00001 0.00011 0.00011 0.00022 1.02862 D7 1.01627 0.00000 0.00015 -0.00006 0.00009 1.01636 D8 -1.02872 0.00000 0.00024 -0.00025 0.00000 -1.02873 D9 3.14131 0.00001 0.00023 0.00000 0.00023 3.14154 D10 -0.11963 0.00001 0.00038 0.00087 0.00124 -0.11839 D11 3.04010 0.00001 -0.00003 0.00121 0.00118 3.04127 D12 -2.18710 0.00000 0.00031 0.00087 0.00118 -2.18592 D13 0.97263 -0.00001 -0.00010 0.00122 0.00111 0.97374 D14 1.99990 0.00000 0.00026 0.00094 0.00120 2.00110 D15 -1.12355 0.00000 -0.00015 0.00128 0.00113 -1.12242 D16 -2.00074 0.00002 0.00028 -0.00074 -0.00046 -2.00120 D17 1.12470 -0.00003 -0.00085 -0.00185 -0.00270 1.12200 D18 0.11858 0.00003 0.00023 -0.00052 -0.00029 0.11829 D19 -3.03917 -0.00003 -0.00089 -0.00163 -0.00252 -3.04170 D20 2.18619 0.00002 0.00027 -0.00065 -0.00037 2.18582 D21 -0.97156 -0.00003 -0.00085 -0.00175 -0.00261 -0.97417 D22 3.12693 -0.00004 -0.00141 0.00049 -0.00092 3.12600 D23 0.00212 0.00002 -0.00024 0.00164 0.00140 0.00352 D24 -0.01854 0.00000 -0.00036 -0.00035 -0.00071 -0.01926 D25 3.13984 0.00005 0.00081 0.00080 0.00161 3.14145 D26 -3.12503 -0.00004 -0.00025 -0.00093 -0.00118 -3.12620 D27 -0.00228 -0.00004 0.00018 -0.00128 -0.00110 -0.00338 D28 0.01886 0.00002 0.00009 0.00031 0.00039 0.01925 D29 -3.14158 0.00002 0.00051 -0.00005 0.00046 -3.14111 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002754 0.001800 NO RMS Displacement 0.000774 0.001200 YES Predicted change in Energy=-2.630484D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219486 -0.124070 -0.166997 2 1 0 0.453677 -0.027412 0.887765 3 1 0 1.097620 -0.523007 -0.665152 4 6 0 -0.945618 -1.134993 -0.346341 5 1 0 -1.179842 -1.231620 -1.401100 6 1 0 -1.823738 -0.736091 0.151854 7 6 0 -0.453751 -3.588117 -0.474320 8 1 0 -0.189195 -4.522306 -0.016674 9 1 0 -0.600238 -3.603849 -1.538826 10 6 0 -0.272469 2.329048 -0.039118 11 1 0 -0.536819 3.263263 -0.496835 12 1 0 -0.126116 2.344798 1.025403 13 6 0 -0.131069 1.225841 -0.742802 14 1 0 -0.285687 1.249505 -1.808311 15 6 0 -0.595032 -2.484919 0.229405 16 1 0 -0.439979 -2.508541 1.294852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084763 0.000000 3 H 1.085554 1.752663 0.000000 4 C 1.552932 2.169742 2.156615 0.000000 5 H 2.169746 3.058988 2.496114 1.084765 0.000000 6 H 2.156618 2.496080 3.040927 1.085549 1.752660 7 C 3.542219 3.918842 3.440650 2.505220 2.634238 8 H 4.419740 4.629835 4.250978 3.486366 3.704947 9 H 3.829193 4.448593 3.624585 2.763432 2.445890 10 C 2.505227 2.634256 3.225412 3.542188 3.918760 11 H 3.486376 3.704962 4.127416 4.419776 4.629811 12 H 2.763435 2.445912 3.546803 3.829127 4.448486 13 C 1.508874 2.138065 2.138732 2.528678 2.751799 14 H 2.199050 3.073435 2.522330 2.873795 2.668580 15 C 2.528671 2.751830 2.741240 1.508872 2.138062 16 H 2.873604 2.668398 3.185620 2.199050 3.073448 6 7 8 9 10 6 H 0.000000 7 C 3.225370 0.000000 8 H 4.127416 1.073378 0.000000 9 H 3.546743 1.074653 1.824683 0.000000 10 C 3.440638 5.935917 6.851898 6.128281 0.000000 11 H 4.251093 6.851921 7.808104 6.946006 1.073380 12 H 3.624485 6.128295 6.946008 6.495111 1.074650 13 C 2.741299 4.832225 5.794121 4.917284 1.316142 14 H 3.185976 5.020993 6.044260 4.870997 2.072590 15 C 2.138722 1.316145 2.091939 2.092528 4.832228 16 H 2.522462 2.072593 2.416245 3.042221 5.020937 11 12 13 14 15 11 H 0.000000 12 H 1.824682 0.000000 13 C 2.091942 2.092520 0.000000 14 H 2.416248 3.042214 1.076928 0.000000 15 C 5.794170 4.917282 3.863960 4.265431 0.000000 16 H 6.044274 4.870936 4.265334 4.876099 1.076928 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543914 -0.169676 -0.527516 2 1 0 0.649435 -1.246659 -0.602899 3 1 0 0.210004 0.197904 -1.492822 4 6 0 -0.543912 0.169621 0.527524 5 1 0 -0.649404 1.246606 0.602942 6 1 0 -0.210036 -0.198002 1.492821 7 6 0 -2.956243 0.218993 -0.146531 8 1 0 -3.872964 -0.274421 -0.407885 9 1 0 -2.974904 1.293460 -0.153519 10 6 0 2.956235 -0.218937 0.146611 11 1 0 3.872996 0.274518 0.407753 12 1 0 2.974904 -1.293401 0.153736 13 6 0 1.870202 0.454184 -0.169101 14 1 0 1.890287 1.530919 -0.165467 15 6 0 -1.870212 -0.454185 0.169068 16 1 0 -1.890225 -1.530920 0.165000 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9035888 1.3638969 1.3466813 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 213.0952880146 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) = -231.692535285 A.U. after 13 cycles Convg = 0.3817D-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 -0.000011406 -0.000005752 -0.000006034 2 1 -0.000003598 -0.000009207 -0.000001710 3 1 0.000000720 -0.000003174 0.000002311 4 6 0.000005347 0.000002543 0.000006158 5 1 0.000003080 0.000009189 0.000003067 6 1 -0.000003261 0.000007538 -0.000001625 7 6 -0.000025790 -0.000013897 -0.000000317 8 1 0.000011064 0.000005842 0.000002135 9 1 0.000002201 -0.000000573 -0.000002441 10 6 0.000035470 0.000017474 0.000000198 11 1 -0.000015269 -0.000008414 -0.000001318 12 1 -0.000011302 -0.000000706 0.000005723 13 6 -0.000006040 -0.000000642 -0.000005150 14 1 -0.000002980 0.000002925 -0.000004197 15 6 0.000034531 0.000003127 -0.000003457 16 1 -0.000012768 -0.000006274 0.000006655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035470 RMS 0.000010391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016861 RMS 0.000006069 Search for a local minimum. Step number 23 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 22 23 Trust test= 8.36D-01 RLast= 6.19D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00182 0.00235 0.00237 0.01679 0.02416 Eigenvalues --- 0.02687 0.03531 0.03915 0.04183 0.04305 Eigenvalues --- 0.04596 0.05371 0.05375 0.09012 0.10081 Eigenvalues --- 0.12695 0.13178 0.15499 0.15800 0.16000 Eigenvalues --- 0.16001 0.16002 0.16400 0.19962 0.21992 Eigenvalues --- 0.22190 0.23306 0.28554 0.29496 0.32364 Eigenvalues --- 0.36623 0.37217 0.37223 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37252 0.37277 0.37522 Eigenvalues --- 0.53953 0.594091000.000001000.000001000.00000 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=-2.08653962D-08. Quartic linear search produced a step of -0.14103. Iteration 1 RMS(Cart)= 0.00013120 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04990 R2 2.05140 0.00000 -0.00001 0.00002 0.00001 2.05141 R3 2.93462 -0.00002 0.00001 -0.00007 -0.00006 2.93455 R4 2.85136 0.00001 0.00001 0.00001 0.00003 2.85139 R5 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04990 R6 2.05139 0.00000 -0.00001 0.00002 0.00002 2.05141 R7 2.85135 0.00001 0.00002 0.00001 0.00003 2.85138 R8 2.02839 0.00000 0.00000 -0.00001 0.00000 2.02839 R9 2.03080 0.00000 0.00000 0.00001 0.00001 2.03080 R10 2.48715 0.00001 0.00001 0.00000 0.00001 2.48716 R11 2.02839 0.00000 0.00000 -0.00001 -0.00001 2.02839 R12 2.03079 0.00000 0.00000 0.00001 0.00001 2.03081 R13 2.48715 0.00001 0.00000 0.00001 0.00001 2.48716 R14 2.03510 0.00000 0.00000 0.00002 0.00001 2.03511 R15 2.03510 0.00000 0.00000 0.00002 0.00001 2.03511 A1 1.88001 0.00000 0.00000 -0.00001 -0.00001 1.87999 A2 1.90951 -0.00001 0.00000 -0.00006 -0.00006 1.90945 A3 1.91931 0.00001 -0.00001 0.00005 0.00005 1.91936 A4 1.89091 0.00000 0.00000 0.00000 0.00000 1.89092 A5 1.91941 0.00000 -0.00001 0.00005 0.00004 1.91945 A6 1.94337 0.00000 0.00002 -0.00003 -0.00002 1.94336 A7 1.90951 -0.00001 -0.00001 -0.00005 -0.00006 1.90946 A8 1.89092 0.00000 0.00000 0.00000 -0.00001 1.89091 A9 1.94337 0.00000 -0.00001 0.00000 0.00000 1.94336 A10 1.88001 0.00000 0.00000 -0.00001 -0.00002 1.87999 A11 1.91930 0.00001 -0.00001 0.00006 0.00005 1.91935 A12 1.91941 0.00000 0.00003 0.00001 0.00004 1.91944 A13 2.02995 0.00000 -0.00001 0.00002 0.00001 2.02996 A14 2.12704 -0.00001 0.00000 -0.00005 -0.00005 2.12699 A15 2.12619 0.00000 0.00000 0.00003 0.00003 2.12622 A16 2.02995 0.00000 -0.00001 0.00002 0.00001 2.02996 A17 2.12705 -0.00001 0.00000 -0.00005 -0.00005 2.12699 A18 2.12618 0.00001 0.00001 0.00003 0.00004 2.12622 A19 2.17832 0.00000 -0.00001 0.00004 0.00003 2.17835 A20 2.01593 0.00000 0.00000 0.00000 0.00000 2.01593 A21 2.08880 -0.00001 0.00001 -0.00004 -0.00003 2.08876 A22 2.17831 0.00001 -0.00001 0.00004 0.00004 2.17835 A23 2.01594 0.00000 0.00000 -0.00001 0.00000 2.01593 A24 2.08880 -0.00001 0.00001 -0.00004 -0.00003 2.08876 D1 3.14155 0.00000 -0.00001 0.00006 0.00005 -3.14159 D2 1.09646 0.00001 0.00000 0.00010 0.00011 1.09657 D3 -1.01645 0.00000 -0.00003 0.00010 0.00007 -1.01638 D4 -1.09656 -0.00001 -0.00001 0.00001 0.00000 -1.09656 D5 3.14154 0.00000 0.00000 0.00005 0.00006 -3.14159 D6 1.02862 0.00000 -0.00003 0.00005 0.00002 1.02864 D7 1.01636 0.00000 -0.00001 0.00005 0.00004 1.01640 D8 -1.02873 0.00000 0.00000 0.00010 0.00010 -1.02863 D9 3.14154 0.00000 -0.00003 0.00009 0.00006 -3.14158 D10 -0.11839 0.00000 -0.00018 0.00044 0.00027 -0.11812 D11 3.04127 0.00000 -0.00017 0.00051 0.00034 3.04162 D12 -2.18592 0.00000 -0.00017 0.00040 0.00023 -2.18569 D13 0.97374 0.00000 -0.00016 0.00046 0.00031 0.97405 D14 2.00110 0.00000 -0.00017 0.00038 0.00021 2.00131 D15 -1.12242 0.00000 -0.00016 0.00045 0.00029 -1.12213 D16 -2.00120 0.00000 0.00006 -0.00020 -0.00014 -2.00134 D17 1.12200 0.00001 0.00038 -0.00023 0.00015 1.12215 D18 0.11829 -0.00001 0.00004 -0.00022 -0.00018 0.11811 D19 -3.04170 0.00000 0.00036 -0.00025 0.00011 -3.04159 D20 2.18582 0.00000 0.00005 -0.00020 -0.00015 2.18567 D21 -0.97417 0.00001 0.00037 -0.00023 0.00014 -0.97403 D22 3.12600 -0.00001 0.00013 -0.00026 -0.00013 3.12588 D23 0.00352 -0.00001 -0.00020 -0.00023 -0.00042 0.00309 D24 -0.01926 0.00001 0.00010 0.00012 0.00022 -0.01904 D25 3.14145 0.00000 -0.00023 0.00014 -0.00008 3.14136 D26 -3.12620 0.00002 0.00017 0.00018 0.00034 -3.12586 D27 -0.00338 0.00001 0.00016 0.00011 0.00027 -0.00312 D28 0.01925 -0.00001 -0.00006 -0.00015 -0.00020 0.01905 D29 -3.14111 -0.00001 -0.00007 -0.00021 -0.00028 -3.14139 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000551 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-1.652277D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0848 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5529 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0848 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0855 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0734 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0747 -DE/DX = 0.0 ! ! R10 R(7,15) 1.3161 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0734 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0747 -DE/DX = 0.0 ! ! R13 R(10,13) 1.3161 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0769 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0769 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7166 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4069 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.9681 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3414 -DE/DX = 0.0 ! ! A5 A(3,1,13) 109.9742 -DE/DX = 0.0 ! ! A6 A(4,1,13) 111.3471 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.4071 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.3419 -DE/DX = 0.0 ! ! A9 A(1,4,15) 111.3468 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.7166 -DE/DX = 0.0 ! ! A11 A(5,4,15) 109.968 -DE/DX = 0.0 ! ! A12 A(6,4,15) 109.9738 -DE/DX = 0.0 ! ! A13 A(8,7,9) 116.3076 -DE/DX = 0.0 ! ! A14 A(8,7,15) 121.8704 -DE/DX = 0.0 ! ! A15 A(9,7,15) 121.8217 -DE/DX = 0.0 ! ! A16 A(11,10,12) 116.3077 -DE/DX = 0.0 ! ! A17 A(11,10,13) 121.8707 -DE/DX = 0.0 ! ! A18 A(12,10,13) 121.8212 -DE/DX = 0.0 ! ! A19 A(1,13,10) 124.8084 -DE/DX = 0.0 ! ! A20 A(1,13,14) 115.5044 -DE/DX = 0.0 ! ! A21 A(10,13,14) 119.6792 -DE/DX = 0.0 ! ! A22 A(4,15,7) 124.8078 -DE/DX = 0.0 ! ! A23 A(4,15,16) 115.5046 -DE/DX = 0.0 ! ! A24 A(7,15,16) 119.6793 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -180.0026 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 62.8227 -DE/DX = 0.0 ! ! D3 D(2,1,4,15) -58.2385 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -62.8283 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -180.003 -DE/DX = 0.0 ! ! D6 D(3,1,4,15) 58.9359 -DE/DX = 0.0 ! ! D7 D(13,1,4,5) 58.2332 -DE/DX = 0.0 ! ! D8 D(13,1,4,6) -58.9416 -DE/DX = 0.0 ! ! D9 D(13,1,4,15) -180.0027 -DE/DX = 0.0 ! ! D10 D(2,1,13,10) -6.7833 -DE/DX = 0.0 ! ! D11 D(2,1,13,14) 174.2521 -DE/DX = 0.0 ! ! D12 D(3,1,13,10) -125.244 -DE/DX = 0.0 ! ! D13 D(3,1,13,14) 55.7915 -DE/DX = 0.0 ! ! D14 D(4,1,13,10) 114.6546 -DE/DX = 0.0 ! ! D15 D(4,1,13,14) -64.31 -DE/DX = 0.0 ! ! D16 D(1,4,15,7) -114.6603 -DE/DX = 0.0 ! ! D17 D(1,4,15,16) 64.2858 -DE/DX = 0.0 ! ! D18 D(5,4,15,7) 6.7776 -DE/DX = 0.0 ! ! D19 D(5,4,15,16) -174.2763 -DE/DX = 0.0 ! ! D20 D(6,4,15,7) 125.238 -DE/DX = 0.0 ! ! D21 D(6,4,15,16) -55.8159 -DE/DX = 0.0 ! ! D22 D(8,7,15,4) 179.1068 -DE/DX = 0.0 ! ! D23 D(8,7,15,16) 0.2016 -DE/DX = 0.0 ! ! D24 D(9,7,15,4) -1.1033 -DE/DX = 0.0 ! ! D25 D(9,7,15,16) 179.9916 -DE/DX = 0.0 ! ! D26 D(11,10,13,1) -179.1183 -DE/DX = 0.0 ! ! D27 D(11,10,13,14) -0.1939 -DE/DX = 0.0 ! ! D28 D(12,10,13,1) 1.103 -DE/DX = 0.0 ! ! D29 D(12,10,13,14) -179.9726 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219486 -0.124070 -0.166997 2 1 0 0.453677 -0.027412 0.887765 3 1 0 1.097620 -0.523007 -0.665152 4 6 0 -0.945618 -1.134993 -0.346341 5 1 0 -1.179842 -1.231620 -1.401100 6 1 0 -1.823738 -0.736091 0.151854 7 6 0 -0.453751 -3.588117 -0.474320 8 1 0 -0.189195 -4.522306 -0.016674 9 1 0 -0.600238 -3.603849 -1.538826 10 6 0 -0.272469 2.329048 -0.039118 11 1 0 -0.536819 3.263263 -0.496835 12 1 0 -0.126116 2.344798 1.025403 13 6 0 -0.131069 1.225841 -0.742802 14 1 0 -0.285687 1.249505 -1.808311 15 6 0 -0.595032 -2.484919 0.229405 16 1 0 -0.439979 -2.508541 1.294852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084763 0.000000 3 H 1.085554 1.752663 0.000000 4 C 1.552932 2.169742 2.156615 0.000000 5 H 2.169746 3.058988 2.496114 1.084765 0.000000 6 H 2.156618 2.496080 3.040927 1.085549 1.752660 7 C 3.542219 3.918842 3.440650 2.505220 2.634238 8 H 4.419740 4.629835 4.250978 3.486366 3.704947 9 H 3.829193 4.448593 3.624585 2.763432 2.445890 10 C 2.505227 2.634256 3.225412 3.542188 3.918760 11 H 3.486376 3.704962 4.127416 4.419776 4.629811 12 H 2.763435 2.445912 3.546803 3.829127 4.448486 13 C 1.508874 2.138065 2.138732 2.528678 2.751799 14 H 2.199050 3.073435 2.522330 2.873795 2.668580 15 C 2.528671 2.751830 2.741240 1.508872 2.138062 16 H 2.873604 2.668398 3.185620 2.199050 3.073448 6 7 8 9 10 6 H 0.000000 7 C 3.225370 0.000000 8 H 4.127416 1.073378 0.000000 9 H 3.546743 1.074653 1.824683 0.000000 10 C 3.440638 5.935917 6.851898 6.128281 0.000000 11 H 4.251093 6.851921 7.808104 6.946006 1.073380 12 H 3.624485 6.128295 6.946008 6.495111 1.074650 13 C 2.741299 4.832225 5.794121 4.917284 1.316142 14 H 3.185976 5.020993 6.044260 4.870997 2.072590 15 C 2.138722 1.316145 2.091939 2.092528 4.832228 16 H 2.522462 2.072593 2.416245 3.042221 5.020937 11 12 13 14 15 11 H 0.000000 12 H 1.824682 0.000000 13 C 2.091942 2.092520 0.000000 14 H 2.416248 3.042214 1.076928 0.000000 15 C 5.794170 4.917282 3.863960 4.265431 0.000000 16 H 6.044274 4.870936 4.265334 4.876099 1.076928 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543914 -0.169676 -0.527516 2 1 0 0.649435 -1.246659 -0.602899 3 1 0 0.210004 0.197904 -1.492822 4 6 0 -0.543912 0.169621 0.527524 5 1 0 -0.649404 1.246606 0.602942 6 1 0 -0.210036 -0.198002 1.492821 7 6 0 -2.956243 0.218993 -0.146531 8 1 0 -3.872964 -0.274421 -0.407885 9 1 0 -2.974904 1.293460 -0.153519 10 6 0 2.956235 -0.218937 0.146611 11 1 0 3.872996 0.274518 0.407753 12 1 0 2.974904 -1.293401 0.153736 13 6 0 1.870202 0.454184 -0.169101 14 1 0 1.890287 1.530919 -0.165467 15 6 0 -1.870212 -0.454185 0.169068 16 1 0 -1.890225 -1.530920 0.165000 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9035888 1.3638969 1.3466813 ********************************************************************** 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 -- -11.17276 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09910 -1.05403 -0.97642 -0.86631 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56536 -0.52796 -0.49668 -0.48258 Alpha occ. eigenvalues -- -0.46366 -0.37256 -0.35296 Alpha virt. eigenvalues -- 0.18370 0.19660 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33427 0.34212 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37826 0.39229 0.43783 0.51321 0.53019 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85536 0.90361 0.92871 Alpha virt. eigenvalues -- 0.94062 0.98693 0.99996 1.01559 1.01848 Alpha virt. eigenvalues -- 1.09461 1.10508 1.11893 1.12370 1.12455 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27302 1.30309 1.33136 Alpha virt. eigenvalues -- 1.36148 1.36848 1.39495 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43028 1.46180 1.62115 1.66276 1.72138 Alpha virt. eigenvalues -- 1.76261 1.81101 1.98569 2.16367 2.22784 Alpha virt. eigenvalues -- 2.52943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462913 0.391653 0.382651 0.234622 -0.043490 -0.049121 2 H 0.391653 0.499268 -0.022574 -0.043492 0.002812 -0.001045 3 H 0.382651 -0.022574 0.500980 -0.049123 -0.001044 0.003367 4 C 0.234622 -0.043492 -0.049123 5.462916 0.391653 0.382650 5 H -0.043490 0.002812 -0.001044 0.391653 0.499267 -0.022574 6 H -0.049121 -0.001045 0.003367 0.382650 -0.022574 0.500981 7 C 0.000761 0.000182 0.000918 -0.080100 0.001784 0.000951 8 H -0.000070 0.000000 -0.000010 0.002628 0.000055 -0.000059 9 H 0.000056 0.000003 0.000062 -0.001950 0.002263 0.000058 10 C -0.080099 0.001784 0.000951 0.000762 0.000182 0.000918 11 H 0.002627 0.000055 -0.000059 -0.000070 0.000000 -0.000010 12 H -0.001950 0.002263 0.000058 0.000056 0.000003 0.000062 13 C 0.273829 -0.049635 -0.045511 -0.082165 -0.000105 0.000960 14 H -0.040151 0.002211 -0.000554 -0.000137 0.001403 0.000209 15 C -0.082165 -0.000105 0.000961 0.273824 -0.049635 -0.045515 16 H -0.000138 0.001403 0.000209 -0.040152 0.002211 -0.000553 7 8 9 10 11 12 1 C 0.000761 -0.000070 0.000056 -0.080099 0.002627 -0.001950 2 H 0.000182 0.000000 0.000003 0.001784 0.000055 0.002263 3 H 0.000918 -0.000010 0.000062 0.000951 -0.000059 0.000058 4 C -0.080100 0.002628 -0.001950 0.000762 -0.000070 0.000056 5 H 0.001784 0.000055 0.002263 0.000182 0.000000 0.000003 6 H 0.000951 -0.000059 0.000058 0.000918 -0.000010 0.000062 7 C 5.195552 0.396008 0.399803 0.000000 0.000000 0.000000 8 H 0.396008 0.466146 -0.021670 0.000000 0.000000 0.000000 9 H 0.399803 -0.021670 0.469541 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 5.195553 0.396008 0.399804 11 H 0.000000 0.000000 0.000000 0.396008 0.466144 -0.021670 12 H 0.000000 0.000000 0.000000 0.399804 -0.021670 0.469541 13 C -0.000055 0.000001 -0.000001 0.544569 -0.051133 -0.054811 14 H 0.000002 0.000000 0.000000 -0.040978 -0.002115 0.002310 15 C 0.544572 -0.051134 -0.054810 -0.000055 0.000001 -0.000001 16 H -0.040978 -0.002115 0.002310 0.000002 0.000000 0.000000 13 14 15 16 1 C 0.273829 -0.040151 -0.082165 -0.000138 2 H -0.049635 0.002211 -0.000105 0.001403 3 H -0.045511 -0.000554 0.000961 0.000209 4 C -0.082165 -0.000137 0.273824 -0.040152 5 H -0.000105 0.001403 -0.049635 0.002211 6 H 0.000960 0.000209 -0.045515 -0.000553 7 C -0.000055 0.000002 0.544572 -0.040978 8 H 0.000001 0.000000 -0.051134 -0.002115 9 H -0.000001 0.000000 -0.054810 0.002310 10 C 0.544569 -0.040978 -0.000055 0.000002 11 H -0.051133 -0.002115 0.000001 0.000000 12 H -0.054811 0.002310 -0.000001 0.000000 13 C 5.268851 0.398238 0.004459 -0.000032 14 H 0.398238 0.459304 -0.000032 0.000000 15 C 0.004459 -0.000032 5.268856 0.398238 16 H -0.000032 0.000000 0.398238 0.459307 Mulliken atomic charges: 1 1 C -0.451927 2 H 0.215215 3 H 0.228720 4 C -0.451920 5 H 0.215215 6 H 0.228723 7 C -0.419401 8 H 0.210220 9 H 0.204336 10 C -0.419400 11 H 0.210221 12 H 0.204336 13 C -0.207459 14 H 0.220292 15 C -0.207458 16 H 0.220289 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007993 2 H 0.000000 3 H 0.000000 4 C -0.007982 5 H 0.000000 6 H 0.000000 7 C -0.004845 8 H 0.000000 9 H 0.000000 10 C -0.004843 11 H 0.000000 12 H 0.000000 13 C 0.012833 14 H 0.000000 15 C 0.012830 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 910.2474 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= -0.0004 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8990 YY= -36.1946 ZZ= -42.0929 XY= -0.0382 XZ= 1.6263 YZ= -0.2374 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1632 YY= 2.8675 ZZ= -3.0307 XY= -0.0382 XZ= 1.6263 YZ= -0.2374 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0032 YYY= 0.0001 ZZZ= -0.0006 XYY= 0.0003 XXY= 0.0011 XXZ= -0.0028 XZZ= -0.0002 YZZ= 0.0000 YYZ= -0.0009 XYZ= -0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0780 YYYY= -93.2273 ZZZZ= -87.8321 XXXY= 3.8926 XXXZ= 36.2135 YYYX= -1.7141 YYYZ= -0.1218 ZZZX= 1.0218 ZZZY= -1.3291 XXYY= -183.2020 XXZZ= -217.8888 YYZZ= -33.4084 XXYZ= 1.2427 YYXZ= 0.6170 ZZXY= -0.2035 N-N= 2.130952880146D+02 E-N=-9.643655717072D+02 KE= 2.312828964108D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 H,4,B5,1,A4,2,D3,0 C,4,B6,1,A5,2,D4,0 H,7,B7,4,A6,1,D5,0 H,7,B8,4,A7,1,D6,0 C,1,B9,4,A8,7,D7,0 H,10,B10,1,A9,4,D8,0 H,10,B11,1,A10,4,D9,0 C,10,B12,1,A11,4,D10,0 H,13,B13,10,A12,1,D11,0 C,7,B14,4,A13,1,D12,0 H,15,B15,7,A14,4,D13,0 Variables: B1=1.08476321 B2=1.08555413 B3=1.55293154 B4=1.08476456 B5=1.0855492 B6=2.50522024 B7=1.07337778 B8=1.07465259 B9=2.50522714 B10=1.07337953 B11=1.07465033 B12=1.31614244 B13=1.07692849 B14=1.31614452 B15=1.07692844 A1=107.71655712 A2=109.40687815 A3=109.40707073 A4=108.34192211 A5=119.73808374 A6=151.50262897 A7=92.18775469 A8=119.73585987 A9=151.5028664 A10=92.18761572 A11=29.6380977 A12=119.67921219 A13=29.63836372 A14=119.67930558 D1=117.56713992 D2=179.99743996 D3=62.82267531 D4=-85.07689694 D5=75.52827283 D6=-103.81982627 D7=179.99761709 D8=-75.55417704 D9=103.81419369 D10=-77.12372495 D11=178.92435952 D12=77.11827523 D13=-178.90517182 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|10-Feb-2011|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.2194859107,-0.1240702 378,-0.1669971565|H,0.4536771358,-0.02741156,0.8877648073|H,1.09761980 38,-0.523006905,-0.6651519141|C,-0.9456179417,-1.134993088,-0.34634144 21|H,-1.1798422609,-1.2316201381,-1.4011003401|H,-1.8237384664,-0.7360 914177,0.1518541636|C,-0.4537514617,-3.5881170732,-0.474320037|H,-0.18 91945022,-4.5223063897,-0.0166741131|H,-0.6002382058,-3.6038489571,-1. 5388257128|C,-0.2724685297,2.329048352,-0.0391181682|H,-0.5368194358,3 .2632630908,-0.4968353797|H,-0.1261162163,2.3447983236,1.0254034428|C, -0.1310690265,1.2258413206,-0.7428022911|H,-0.2856870809,1.2495054175, -1.8083107294|C,-0.5950315291,-2.484918637,0.2294054433|H,-0.439979236 ,-2.5085414941,1.2948516489||Version=IA32W-G03RevE.01|State=1-A|HF=-23 1.6925353|RMSD=3.817e-009|RMSF=1.039e-005|Thermal=0.|Dipole=0.0001428, 0.0000439,-0.0000217|PG=C01 [X(C6H10)]||@ MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT. Job cpu time: 0 days 0 hours 2 minutes 46.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 10 12:26:55 2011.