Entering Link 1 = C:\G03W\l1.exe PID= 2620. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 15-Feb-2011 ****************************************** -------------------------------- # 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 -0.75776 -1.09555 0.78758 H -1.13543 -2.0475 0.95516 H -0.7018 -0.60044 1.75031 C 0.65525 -1.25909 0.18929 H 0.56981 -1.71173 -0.79641 H 1.20919 -1.96857 0.79958 C -1.96709 -0.17021 -0.36865 H -1.92229 -0.45674 -1.40569 C 1.27587 -0.31687 0.10224 H 2.88335 -0.57525 -0.59621 C 0.93204 0.89807 0.47251 H 2.02605 2.23388 0.28667 H -0.02957 1.12616 0.88456 C -2.84108 0.73458 0.01897 H -3.51624 1.20135 -0.67247 H -2.91895 1.04662 1.04479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0377 estimate D2E/DX2 ! ! R2 R(1,3) 1.084 estimate D2E/DX2 ! ! R3 R(1,4) 1.5431 estimate D2E/DX2 ! ! R4 R(1,7) 1.912 estimate D2E/DX2 ! ! R5 R(4,5) 1.088 estimate D2E/DX2 ! ! R6 R(4,6) 1.0875 estimate D2E/DX2 ! ! R7 R(4,9) 1.1316 estimate D2E/DX2 ! ! R8 R(7,8) 1.0768 estimate D2E/DX2 ! ! R9 R(7,14) 1.3163 estimate D2E/DX2 ! ! R10 R(9,10) 1.7716 estimate D2E/DX2 ! ! R11 R(9,11) 1.3158 estimate D2E/DX2 ! ! R12 R(11,12) 1.7366 estimate D2E/DX2 ! ! R13 R(11,13) 1.0708 estimate D2E/DX2 ! ! R14 R(14,15) 1.0732 estimate D2E/DX2 ! ! R15 R(14,16) 1.0751 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.1178 estimate D2E/DX2 ! ! A2 A(2,1,4) 107.3757 estimate D2E/DX2 ! ! A3 A(2,1,7) 108.1453 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.21 estimate D2E/DX2 ! ! A5 A(3,1,7) 110.406 estimate D2E/DX2 ! ! A6 A(4,1,7) 113.3284 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.8707 estimate D2E/DX2 ! ! A8 A(1,4,6) 108.5405 estimate D2E/DX2 ! ! A9 A(1,4,9) 116.3451 estimate D2E/DX2 ! ! A10 A(5,4,6) 106.0807 estimate D2E/DX2 ! ! A11 A(5,4,9) 108.6494 estimate D2E/DX2 ! ! A12 A(6,4,9) 107.8797 estimate D2E/DX2 ! ! A13 A(1,7,8) 115.2957 estimate D2E/DX2 ! ! A14 A(1,7,14) 125.0677 estimate D2E/DX2 ! ! A15 A(8,7,14) 119.611 estimate D2E/DX2 ! ! A16 A(4,9,10) 113.9869 estimate D2E/DX2 ! ! A17 A(4,9,11) 127.1457 estimate D2E/DX2 ! ! A18 A(10,9,11) 118.8618 estimate D2E/DX2 ! ! A19 A(9,11,12) 121.0312 estimate D2E/DX2 ! ! A20 A(9,11,13) 122.6594 estimate D2E/DX2 ! ! A21 A(12,11,13) 116.3011 estimate D2E/DX2 ! ! A22 A(7,14,15) 121.7974 estimate D2E/DX2 ! ! A23 A(7,14,16) 121.91 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2926 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 66.4725 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -48.576 estimate D2E/DX2 ! ! D3 D(2,1,4,9) -170.4089 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -177.1786 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 67.7729 estimate D2E/DX2 ! ! D6 D(3,1,4,9) -54.06 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -52.8889 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -167.9374 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 70.2298 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -76.0924 estimate D2E/DX2 ! ! D11 D(2,1,7,14) 102.0525 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 167.01 estimate D2E/DX2 ! ! D13 D(3,1,7,14) -14.8451 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 42.8268 estimate D2E/DX2 ! ! D15 D(4,1,7,14) -139.0283 estimate D2E/DX2 ! ! D16 D(1,4,9,10) -179.829 estimate D2E/DX2 ! ! D17 D(1,4,9,11) 1.0524 estimate D2E/DX2 ! ! D18 D(5,4,9,10) -56.5953 estimate D2E/DX2 ! ! D19 D(5,4,9,11) 124.2861 estimate D2E/DX2 ! ! D20 D(6,4,9,10) 57.9904 estimate D2E/DX2 ! ! D21 D(6,4,9,11) -121.1282 estimate D2E/DX2 ! ! D22 D(1,7,14,15) -178.1514 estimate D2E/DX2 ! ! D23 D(1,7,14,16) 1.8103 estimate D2E/DX2 ! ! D24 D(8,7,14,15) -0.0807 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 179.8811 estimate D2E/DX2 ! ! D26 D(4,9,11,12) 179.0248 estimate D2E/DX2 ! ! D27 D(4,9,11,13) -2.0666 estimate D2E/DX2 ! ! D28 D(10,9,11,12) -0.0557 estimate D2E/DX2 ! ! D29 D(10,9,11,13) 178.8529 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 -0.757756 -1.095548 0.787575 2 1 0 -1.135425 -2.047497 0.955159 3 1 0 -0.701796 -0.600437 1.750310 4 6 0 0.655250 -1.259086 0.189285 5 1 0 0.569814 -1.711730 -0.796406 6 1 0 1.209193 -1.968572 0.799580 7 6 0 -1.967089 -0.170206 -0.368645 8 1 0 -1.922294 -0.456745 -1.405686 9 6 0 1.275869 -0.316869 0.102235 10 1 0 2.883347 -0.575246 -0.596209 11 6 0 0.932038 0.898073 0.472507 12 1 0 2.026049 2.233881 0.286666 13 1 0 -0.029571 1.126160 0.884563 14 6 0 -2.841075 0.734577 0.018975 15 1 0 -3.516236 1.201350 -0.672473 16 1 0 -2.918947 1.046619 1.044793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.037750 0.000000 3 H 1.084032 1.707127 0.000000 4 C 1.543140 2.101112 2.170758 0.000000 5 H 2.156645 2.467501 3.055769 1.088013 0.000000 6 H 2.152023 2.351099 2.535263 1.087512 1.738374 7 C 1.911960 2.443020 2.505202 2.893719 2.999192 8 H 2.564101 2.953515 3.386824 3.135510 2.856014 9 C 2.282907 3.088186 2.589927 1.131600 1.803249 10 H 3.929784 4.552449 4.284861 2.459482 2.585364 11 C 2.632337 3.630942 2.558853 2.193208 2.924452 12 H 4.368704 5.363953 4.197231 3.753584 4.342984 13 H 2.340010 3.361546 2.045126 2.577167 3.352393 14 C 2.877555 3.394940 3.058807 4.028398 4.275913 15 H 3.875138 4.344244 4.127637 4.919113 5.019682 16 H 3.053815 3.572470 2.850668 4.338555 4.813518 6 7 8 9 10 6 H 0.000000 7 C 3.832446 0.000000 8 H 4.117649 1.076831 0.000000 9 C 1.794118 3.280247 3.538593 0.000000 10 H 2.586962 4.872635 4.874780 1.771600 0.000000 11 C 2.898524 3.202140 3.675644 1.315829 2.668413 12 H 4.311722 4.706827 5.068820 2.665166 3.066859 13 H 3.334535 2.646710 3.366487 2.097270 3.684095 14 C 4.931636 1.316333 2.071971 4.249906 5.904498 15 H 5.877502 2.091252 2.414028 5.086201 6.642046 16 H 5.117915 2.093921 3.042740 4.510432 6.244193 11 12 13 14 15 11 C 0.000000 12 H 1.736600 0.000000 13 H 1.070750 2.410415 0.000000 14 C 3.803789 5.099850 2.967682 0.000000 15 H 4.603271 5.718653 3.819274 1.073229 0.000000 16 H 3.896109 5.141725 2.894909 1.075052 1.824746 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 0.111743 -0.961237 -0.565239 2 1 0 0.291013 -1.971844 -0.718408 3 1 0 0.082549 -0.490820 -1.541446 4 6 0 -1.261354 -0.836640 0.127843 5 1 0 -1.193690 -1.270368 1.123370 6 1 0 -1.980186 -1.444050 -0.417151 7 6 0 1.551473 -0.251894 0.473799 8 1 0 1.526381 -0.496441 1.522194 9 6 0 -1.686107 0.208459 0.216561 10 1 0 -3.260533 0.279704 1.025679 11 6 0 -1.146791 1.325285 -0.223033 12 1 0 -1.954387 2.849391 -0.021371 13 1 0 -0.190726 1.354974 -0.704246 14 6 0 2.550634 0.459210 -0.004470 15 1 0 3.348273 0.807567 0.623415 16 1 0 2.613712 0.722795 -1.044797 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2077722 2.1566689 1.8014617 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3892752464 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) = -231.251612092 A.U. after 13 cycles Convg = 0.7141D-08 -V/T = 2.0002 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 -- -11.21383 -11.20964 -11.20947 -11.20320 -11.17169 Alpha occ. eigenvalues -- -11.16487 -1.20675 -1.04430 -0.96521 -0.92487 Alpha occ. eigenvalues -- -0.76934 -0.69579 -0.66591 -0.66131 -0.63254 Alpha occ. eigenvalues -- -0.60102 -0.56779 -0.54432 -0.43449 -0.41606 Alpha occ. eigenvalues -- -0.39010 -0.35679 -0.34288 Alpha virt. eigenvalues -- 0.10460 0.17930 0.18750 0.19869 0.23133 Alpha virt. eigenvalues -- 0.28002 0.29725 0.30261 0.34673 0.35467 Alpha virt. eigenvalues -- 0.36452 0.39313 0.43527 0.44990 0.56964 Alpha virt. eigenvalues -- 0.58780 0.67828 0.81797 0.86037 0.93271 Alpha virt. eigenvalues -- 0.94592 0.96536 1.01472 1.02869 1.05806 Alpha virt. eigenvalues -- 1.08935 1.10143 1.11086 1.12784 1.14285 Alpha virt. eigenvalues -- 1.19037 1.22311 1.25724 1.28596 1.31154 Alpha virt. eigenvalues -- 1.34533 1.34704 1.38424 1.39983 1.40876 Alpha virt. eigenvalues -- 1.45468 1.50138 1.50557 1.57334 1.63261 Alpha virt. eigenvalues -- 1.68617 1.74668 1.97012 2.03607 2.26073 Alpha virt. eigenvalues -- 2.61858 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343511 0.382273 0.377890 0.271415 -0.030724 -0.035422 2 H 0.382273 0.472106 -0.031162 -0.050150 -0.002565 -0.002046 3 H 0.377890 -0.031162 0.503790 -0.054296 0.003148 -0.001531 4 C 0.271415 -0.050150 -0.054296 5.976886 0.397333 0.400839 5 H -0.030724 -0.002565 0.003148 0.397333 0.490547 -0.027990 6 H -0.035422 -0.002046 -0.001531 0.400839 -0.027990 0.497290 7 C 0.320755 -0.017323 -0.020424 -0.038735 -0.001828 0.001386 8 H -0.021217 0.000357 0.000509 0.000796 0.000977 -0.000031 9 C -0.135661 0.007867 0.003547 -0.067722 -0.096319 -0.099024 10 H 0.002729 -0.000036 -0.000058 -0.043292 -0.004632 -0.004207 11 C -0.024548 0.000697 -0.000119 -0.176663 0.000180 -0.000675 12 H 0.000107 -0.000002 0.000003 0.002346 -0.000056 -0.000056 13 H -0.004301 0.000444 -0.002565 0.002564 -0.000034 -0.000028 14 C -0.032215 0.000126 0.001593 0.000248 0.000036 -0.000012 15 H 0.001354 -0.000019 -0.000014 -0.000023 -0.000001 0.000000 16 H -0.002797 0.000065 0.000785 0.000026 0.000003 -0.000001 7 8 9 10 11 12 1 C 0.320755 -0.021217 -0.135661 0.002729 -0.024548 0.000107 2 H -0.017323 0.000357 0.007867 -0.000036 0.000697 -0.000002 3 H -0.020424 0.000509 0.003547 -0.000058 -0.000119 0.000003 4 C -0.038735 0.000796 -0.067722 -0.043292 -0.176663 0.002346 5 H -0.001828 0.000977 -0.096319 -0.004632 0.000180 -0.000056 6 H 0.001386 -0.000031 -0.099024 -0.004207 -0.000675 -0.000056 7 C 5.141180 0.390504 0.004216 -0.000037 -0.003928 0.000023 8 H 0.390504 0.465186 0.000213 0.000000 -0.000043 -0.000001 9 C 0.004216 0.000213 5.477378 0.310539 0.611133 -0.011771 10 H -0.000037 0.000000 0.310539 0.762326 -0.004044 -0.004104 11 C -0.003928 -0.000043 0.611133 -0.004044 5.193619 0.300919 12 H 0.000023 -0.000001 -0.011771 -0.004104 0.300919 0.697893 13 H 0.000680 0.000090 -0.081337 0.000872 0.404649 -0.010954 14 C 0.529178 -0.057911 0.000131 0.000000 -0.001445 0.000003 15 H -0.050724 -0.002104 0.000001 0.000000 0.000006 0.000000 16 H -0.049226 0.002426 0.000000 0.000000 -0.000016 0.000000 13 14 15 16 1 C -0.004301 -0.032215 0.001354 -0.002797 2 H 0.000444 0.000126 -0.000019 0.000065 3 H -0.002565 0.001593 -0.000014 0.000785 4 C 0.002564 0.000248 -0.000023 0.000026 5 H -0.000034 0.000036 -0.000001 0.000003 6 H -0.000028 -0.000012 0.000000 -0.000001 7 C 0.000680 0.529178 -0.050724 -0.049226 8 H 0.000090 -0.057911 -0.002104 0.002426 9 C -0.081337 0.000131 0.000001 0.000000 10 H 0.000872 0.000000 0.000000 0.000000 11 C 0.404649 -0.001445 0.000006 -0.000016 12 H -0.010954 0.000003 0.000000 0.000000 13 H 0.439458 0.001724 0.000008 0.000339 14 C 0.001724 5.228436 0.392529 0.392263 15 H 0.000008 0.392529 0.457160 -0.021458 16 H 0.000339 0.392263 -0.021458 0.462806 Mulliken atomic charges: 1 1 C -0.413149 2 H 0.239368 3 H 0.218904 4 C -0.621572 5 H 0.271925 6 H 0.271509 7 C -0.205696 8 H 0.220250 9 C 0.076810 10 H -0.016057 11 C -0.299722 12 H 0.025650 13 H 0.248393 14 C -0.454683 15 H 0.223286 16 H 0.214785 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.045123 2 H 0.000000 3 H 0.000000 4 C -0.078137 5 H 0.000000 6 H 0.000000 7 C 0.014554 8 H 0.000000 9 C 0.060753 10 H 0.000000 11 C -0.025680 12 H 0.000000 13 H 0.000000 14 C -0.016613 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 745.0791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1834 Y= -1.6988 Z= -0.4091 Tot= 2.1104 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.6016 YY= -40.8042 ZZ= -38.6987 XY= 4.5491 XZ= 0.5078 YZ= -0.7894 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2334 YY= -0.4360 ZZ= 1.6694 XY= 4.5491 XZ= 0.5078 YZ= -0.7894 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.9671 YYY= -7.3066 ZZZ= -0.4640 XYY= -0.1390 XXY= 0.2410 XXZ= 2.6863 XZZ= 6.5943 YZZ= -4.4133 YYZ= -1.7344 XYZ= -1.6024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2665 YYYY= -249.2112 ZZZZ= -99.1258 XXXY= 41.5239 XXXZ= 7.4100 YYYX= 3.2787 YYYZ= 2.0474 ZZZX= 3.3613 ZZZY= -3.5249 XXYY= -161.6462 XXZZ= -132.8974 YYZZ= -62.4890 XXYZ= 2.3774 YYXZ= -0.6392 ZZXY= 8.5446 N-N= 2.193892752464D+02 E-N=-9.756930622144D+02 KE= 2.311956444781D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.044823158 0.045117824 -0.040304899 2 1 -0.022709129 -0.029910103 -0.001281389 3 1 -0.005781580 0.005366539 -0.005802349 4 6 -0.304138913 -0.500517717 0.024181954 5 1 -0.009926175 -0.017782857 0.001245910 6 1 -0.010911708 -0.019415412 0.002907107 7 6 0.045649080 -0.035880015 0.043160116 8 1 0.007945023 -0.005891543 0.004220370 9 6 0.391139105 0.536535953 -0.064206120 10 1 -0.085120983 0.017520034 0.037866401 11 6 0.089966740 0.079049587 -0.021464347 12 1 -0.068543310 -0.081080001 0.012015621 13 1 0.009048868 0.012961257 -0.002769426 14 6 0.008661288 -0.005951593 0.012522577 15 1 0.000579131 -0.000444639 -0.001472191 16 1 -0.001034279 0.000322687 -0.000819335 ------------------------------------------------------------------- Cartesian Forces: Max 0.536535953 RMS 0.132111824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.657943628 RMS 0.083604910 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.01474 0.03196 0.03196 Eigenvalues --- 0.03202 0.03203 0.03829 0.04615 0.05069 Eigenvalues --- 0.05326 0.05639 0.06029 0.06449 0.06896 Eigenvalues --- 0.09307 0.10732 0.11628 0.12861 0.13884 Eigenvalues --- 0.15995 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21978 0.22000 0.22001 0.22021 Eigenvalues --- 0.28243 0.35043 0.35102 0.35512 0.36380 Eigenvalues --- 0.36599 0.36825 0.37135 0.41623 0.62854 Eigenvalues --- 0.62982 1.483381000.000001000.000001000.00000 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=-3.33633606D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.507 Iteration 1 RMS(Cart)= 0.09670273 RMS(Int)= 0.00206777 Iteration 2 RMS(Cart)= 0.00279160 RMS(Int)= 0.00009693 Iteration 3 RMS(Cart)= 0.00000542 RMS(Int)= 0.00009687 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96106 0.03549 0.00000 0.02400 0.02400 1.98507 R2 2.04852 -0.00300 0.00000 -0.00221 -0.00221 2.04631 R3 2.91611 0.01162 0.00000 0.00956 0.00956 2.92567 R4 3.61308 -0.09708 0.00000 -0.11165 -0.11165 3.50144 R5 2.05605 0.00705 0.00000 0.00523 0.00523 2.06127 R6 2.05510 0.00874 0.00000 0.00647 0.00647 2.06157 R7 2.13841 0.65794 0.00000 0.18362 0.18362 2.32203 R8 2.03492 -0.00217 0.00000 -0.00158 -0.00158 2.03334 R9 2.48751 -0.00661 0.00000 -0.00348 -0.00348 2.48403 R10 3.34784 -0.09472 0.00000 -0.12064 -0.12064 3.22720 R11 2.48656 -0.00131 0.00000 -0.00069 -0.00069 2.48587 R12 3.28170 -0.10683 0.00000 -0.13456 -0.13456 3.14713 R13 2.02342 -0.00643 0.00000 -0.00463 -0.00463 2.01880 R14 2.02811 0.00039 0.00000 0.00028 0.00028 2.02839 R15 2.03155 -0.00061 0.00000 -0.00044 -0.00044 2.03111 A1 1.86956 0.00146 0.00000 0.00266 0.00258 1.87214 A2 1.87406 0.00751 0.00000 0.00843 0.00839 1.88245 A3 1.88749 -0.00508 0.00000 -0.00662 -0.00660 1.88089 A4 1.92353 0.00672 0.00000 0.00747 0.00744 1.93096 A5 1.92695 -0.00371 0.00000 -0.00509 -0.00508 1.92187 A6 1.97795 -0.00641 0.00000 -0.00626 -0.00625 1.97171 A7 1.90015 -0.01810 0.00000 -0.01884 -0.01909 1.88106 A8 1.89439 -0.02164 0.00000 -0.02273 -0.02299 1.87140 A9 2.03061 0.03235 0.00000 0.03063 0.03067 2.06127 A10 1.85146 0.00013 0.00000 -0.00321 -0.00359 1.84787 A11 1.89629 0.00090 0.00000 0.00415 0.00429 1.90058 A12 1.88286 0.00401 0.00000 0.00744 0.00762 1.89048 A13 2.01229 -0.00544 0.00000 -0.00617 -0.00617 2.00612 A14 2.18284 -0.01049 0.00000 -0.00961 -0.00961 2.17323 A15 2.08761 0.01593 0.00000 0.01578 0.01578 2.10339 A16 1.98945 -0.02806 0.00000 -0.02499 -0.02499 1.96446 A17 2.21911 0.06892 0.00000 0.06312 0.06312 2.28223 A18 2.07453 -0.04084 0.00000 -0.03812 -0.03812 2.03641 A19 2.11239 -0.00602 0.00000 -0.00619 -0.00619 2.10620 A20 2.14081 0.01778 0.00000 0.01826 0.01826 2.15907 A21 2.02984 -0.01177 0.00000 -0.01210 -0.01210 2.01774 A22 2.12577 -0.00291 0.00000 -0.00299 -0.00299 2.12278 A23 2.12773 0.00264 0.00000 0.00271 0.00271 2.13044 A24 2.02969 0.00027 0.00000 0.00027 0.00027 2.02996 D1 1.16016 -0.01579 0.00000 -0.01971 -0.01955 1.14062 D2 -0.84781 0.00521 0.00000 0.00621 0.00597 -0.84184 D3 -2.97420 -0.00567 0.00000 -0.00712 -0.00713 -2.98133 D4 -3.09235 -0.00623 0.00000 -0.00780 -0.00759 -3.09994 D5 1.18286 0.01477 0.00000 0.01812 0.01793 1.20079 D6 -0.94352 0.00389 0.00000 0.00478 0.00483 -0.93870 D7 -0.92308 -0.01066 0.00000 -0.01336 -0.01317 -0.93625 D8 -2.93106 0.01034 0.00000 0.01256 0.01235 -2.91871 D9 1.22574 -0.00054 0.00000 -0.00077 -0.00075 1.22499 D10 -1.32806 -0.00229 0.00000 -0.00266 -0.00267 -1.33073 D11 1.78115 -0.00206 0.00000 -0.00238 -0.00238 1.77877 D12 2.91487 0.00098 0.00000 0.00084 0.00084 2.91571 D13 -0.25910 0.00121 0.00000 0.00112 0.00112 -0.25797 D14 0.74747 -0.00025 0.00000 -0.00042 -0.00042 0.74704 D15 -2.42650 -0.00002 0.00000 -0.00014 -0.00014 -2.42664 D16 -3.13861 -0.00170 0.00000 -0.00201 -0.00199 -3.14059 D17 0.01837 -0.00216 0.00000 -0.00262 -0.00260 0.01576 D18 -0.98777 -0.00153 0.00000 -0.00144 -0.00133 -0.98911 D19 2.16920 -0.00199 0.00000 -0.00205 -0.00195 2.16725 D20 1.01212 0.00115 0.00000 0.00077 0.00065 1.01277 D21 -2.11409 0.00070 0.00000 0.00016 0.00003 -2.11406 D22 -3.10933 -0.00020 0.00000 -0.00033 -0.00032 -3.10965 D23 0.03160 -0.00020 0.00000 -0.00033 -0.00033 0.03126 D24 -0.00141 -0.00035 0.00000 -0.00043 -0.00043 -0.00184 D25 3.13952 -0.00036 0.00000 -0.00044 -0.00044 3.13907 D26 3.12457 0.00039 0.00000 0.00050 0.00049 3.12506 D27 -0.03607 -0.00105 0.00000 -0.00150 -0.00150 -0.03757 D28 -0.00097 -0.00025 0.00000 -0.00030 -0.00029 -0.00127 D29 3.12157 -0.00169 0.00000 -0.00230 -0.00229 3.11928 Item Value Threshold Converged? Maximum Force 0.657944 0.000450 NO RMS Force 0.083605 0.000300 NO Maximum Displacement 0.375451 0.001800 NO RMS Displacement 0.096102 0.001200 NO Predicted change in Energy=-1.412968D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815701 -1.119389 0.769711 2 1 0 -1.197376 -2.087829 0.910768 3 1 0 -0.789931 -0.639586 1.740132 4 6 0 0.613136 -1.252224 0.188589 5 1 0 0.529264 -1.699984 -0.802509 6 1 0 1.144634 -1.981568 0.801541 7 6 0 -1.973781 -0.213987 -0.358235 8 1 0 -1.899152 -0.484147 -1.397088 9 6 0 1.302623 -0.238170 0.110048 10 1 0 2.847120 -0.545734 -0.550535 11 6 0 1.046380 1.003878 0.459482 12 1 0 2.191061 2.196618 0.257969 13 1 0 0.111529 1.324840 0.864828 14 6 0 -2.860743 0.671004 0.039222 15 1 0 -3.529319 1.147493 -0.652230 16 1 0 -2.958376 0.957510 1.070538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.050452 0.000000 3 H 1.082863 1.717924 0.000000 4 C 1.548200 2.120785 2.179726 0.000000 5 H 2.148929 2.463133 3.054462 1.090778 0.000000 6 H 2.141794 2.346963 2.534642 1.090938 1.740961 7 C 1.852880 2.392584 2.446586 2.840614 2.944622 8 H 2.504479 2.896633 3.331169 3.068534 2.780106 9 C 2.387258 3.211290 2.682740 1.228766 1.888847 10 H 3.935529 4.568524 4.299315 2.456852 2.601584 11 C 2.841100 3.846654 2.777243 2.313240 3.028349 12 H 4.505374 5.501285 4.373462 3.793306 4.366885 13 H 2.615924 3.655359 2.331900 2.711119 3.479091 14 C 2.814483 3.337296 2.983121 3.973531 4.221640 15 H 3.811088 4.283483 4.052320 4.860612 4.960121 16 H 2.999176 3.521467 2.775108 4.291439 4.768040 6 7 8 9 10 6 H 0.000000 7 C 3.767484 0.000000 8 H 4.042385 1.075998 0.000000 9 C 1.882170 3.309788 3.547298 0.000000 10 H 2.605416 4.836127 4.821571 1.707758 0.000000 11 C 3.006584 3.357563 3.786454 1.315464 2.581491 12 H 4.341396 4.851457 5.162902 2.596034 2.933358 13 H 3.464629 2.865727 3.525839 2.105089 3.603576 14 C 4.864188 1.314490 2.078946 4.262069 5.865831 15 H 5.809502 2.088004 2.423738 5.084171 6.598208 16 H 5.054229 2.093615 3.047869 4.528609 6.212198 11 12 13 14 15 11 C 0.000000 12 H 1.665392 0.000000 13 H 1.068302 2.335107 0.000000 14 C 3.943734 5.281673 3.153336 0.000000 15 H 4.711004 5.886584 3.948252 1.073378 0.000000 16 H 4.051371 5.358391 3.098639 1.074817 1.824828 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 0.237164 -0.987316 -0.549404 2 1 0 0.490290 -1.998947 -0.675815 3 1 0 0.207743 -0.537896 -1.534162 4 6 0 -1.157635 -0.926991 0.119790 5 1 0 -1.065500 -1.351079 1.120518 6 1 0 -1.810451 -1.604473 -0.432474 7 6 0 1.564473 -0.195846 0.472843 8 1 0 1.523884 -0.422946 1.523819 9 6 0 -1.714220 0.165528 0.200297 10 1 0 -3.239530 0.069055 0.962241 11 6 0 -1.333554 1.355751 -0.210689 12 1 0 -2.311927 2.684835 0.012591 13 1 0 -0.394505 1.547706 -0.682503 14 6 0 2.524192 0.561742 -0.009736 15 1 0 3.287474 0.974056 0.622353 16 1 0 2.590008 0.802481 -1.055176 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8855935 2.1318321 1.7491820 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 216.2230679658 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) = -231.386016116 A.U. after 14 cycles Convg = 0.4783D-08 -V/T = 2.0029 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.038358884 0.050013434 -0.042054993 2 1 -0.015390277 -0.020343936 -0.002783673 3 1 -0.004467086 0.006750930 -0.004174774 4 6 -0.167396184 -0.267256382 0.006314232 5 1 -0.004934663 -0.010472575 0.002726650 6 1 -0.007156310 -0.010382783 -0.000458202 7 6 0.047087593 -0.036885025 0.044584493 8 1 0.005790938 -0.004222570 0.003161568 9 6 0.255403558 0.284991621 -0.045462622 10 1 -0.087975878 0.019621040 0.038238878 11 6 0.085098237 0.060329247 -0.021173455 12 1 -0.076016423 -0.076766142 0.013797969 13 1 0.003085072 0.008010102 -0.000308113 14 6 0.005634113 -0.003405688 0.009283334 15 1 0.000252774 -0.000044404 -0.001005079 16 1 -0.000656579 0.000063130 -0.000686214 ------------------------------------------------------------------- Cartesian Forces: Max 0.284991621 RMS 0.078182420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.346158119 RMS 0.047324011 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= 9.51D-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 1.41423. Iteration 1 RMS(Cart)= 0.12608713 RMS(Int)= 0.00815428 Iteration 2 RMS(Cart)= 0.01245301 RMS(Int)= 0.00033373 Iteration 3 RMS(Cart)= 0.00003689 RMS(Int)= 0.00033269 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00033269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98507 0.02397 0.03395 0.00000 0.03395 2.01901 R2 2.04631 -0.00086 -0.00312 0.00000 -0.00312 2.04319 R3 2.92567 0.00178 0.01352 0.00000 0.01352 2.93920 R4 3.50144 -0.09175 -0.15789 0.00000 -0.15789 3.34354 R5 2.06127 0.00220 0.00739 0.00000 0.00739 2.06866 R6 2.06157 0.00320 0.00915 0.00000 0.00915 2.07073 R7 2.32203 0.34616 0.25968 0.00000 0.25968 2.58171 R8 2.03334 -0.00159 -0.00223 0.00000 -0.00223 2.03111 R9 2.48403 -0.00351 -0.00493 0.00000 -0.00493 2.47910 R10 3.22720 -0.09789 -0.17062 0.00000 -0.17062 3.05658 R11 2.48587 -0.01237 -0.00097 0.00000 -0.00097 2.48489 R12 3.14713 -0.10890 -0.19030 0.00000 -0.19030 2.95683 R13 2.01880 -0.00041 -0.00654 0.00000 -0.00654 2.01226 R14 2.02839 0.00047 0.00040 0.00000 0.00040 2.02879 R15 2.03111 -0.00058 -0.00063 0.00000 -0.00063 2.03048 A1 1.87214 0.00173 0.00365 0.00000 0.00339 1.87552 A2 1.88245 0.00548 0.01187 0.00000 0.01173 1.89418 A3 1.88089 -0.00291 -0.00934 0.00000 -0.00928 1.87161 A4 1.93096 0.00539 0.01052 0.00000 0.01039 1.94136 A5 1.92187 -0.00384 -0.00718 0.00000 -0.00713 1.91473 A6 1.97171 -0.00550 -0.00883 0.00000 -0.00880 1.96291 A7 1.88106 -0.00450 -0.02700 0.00000 -0.02781 1.85325 A8 1.87140 -0.00687 -0.03251 0.00000 -0.03333 1.83807 A9 2.06127 -0.00159 0.04337 0.00000 0.04344 2.10471 A10 1.84787 -0.00335 -0.00508 0.00000 -0.00641 1.84146 A11 1.90058 0.00704 0.00606 0.00000 0.00651 1.90708 A12 1.89048 0.00874 0.01078 0.00000 0.01138 1.90186 A13 2.00612 -0.00384 -0.00873 0.00000 -0.00873 1.99738 A14 2.17323 -0.00787 -0.01359 0.00000 -0.01359 2.15965 A15 2.10339 0.01171 0.02232 0.00000 0.02232 2.12571 A16 1.96446 -0.00860 -0.03534 0.00000 -0.03534 1.92912 A17 2.28223 0.02395 0.08927 0.00000 0.08927 2.37150 A18 2.03641 -0.01534 -0.05391 0.00000 -0.05391 1.98249 A19 2.10620 -0.00197 -0.00875 0.00000 -0.00875 2.09745 A20 2.15907 0.00961 0.02582 0.00000 0.02582 2.18489 A21 2.01774 -0.00764 -0.01711 0.00000 -0.01711 2.00063 A22 2.12278 -0.00166 -0.00422 0.00000 -0.00422 2.11856 A23 2.13044 0.00153 0.00383 0.00000 0.00383 2.13428 A24 2.02996 0.00013 0.00039 0.00000 0.00039 2.03035 D1 1.14062 -0.00891 -0.02764 0.00000 -0.02706 1.11355 D2 -0.84184 0.00044 0.00845 0.00000 0.00761 -0.83422 D3 -2.98133 -0.00441 -0.01009 0.00000 -0.01012 -2.99145 D4 -3.09994 -0.00063 -0.01073 0.00000 -0.00996 -3.10990 D5 1.20079 0.00872 0.02536 0.00000 0.02471 1.22551 D6 -0.93870 0.00388 0.00683 0.00000 0.00698 -0.93171 D7 -0.93625 -0.00561 -0.01862 0.00000 -0.01794 -0.95420 D8 -2.91871 0.00373 0.01747 0.00000 0.01673 -2.90198 D9 1.22499 -0.00111 -0.00107 0.00000 -0.00100 1.22399 D10 -1.33073 -0.00146 -0.00377 0.00000 -0.00380 -1.33453 D11 1.77877 -0.00111 -0.00337 0.00000 -0.00339 1.77538 D12 2.91571 0.00022 0.00119 0.00000 0.00120 2.91692 D13 -0.25797 0.00057 0.00159 0.00000 0.00161 -0.25636 D14 0.74704 0.00011 -0.00060 0.00000 -0.00060 0.74645 D15 -2.42664 0.00046 -0.00020 0.00000 -0.00019 -2.42683 D16 -3.14059 -0.00105 -0.00281 0.00000 -0.00274 3.13985 D17 0.01576 -0.00133 -0.00368 0.00000 -0.00363 0.01213 D18 -0.98911 -0.00232 -0.00188 0.00000 -0.00149 -0.99059 D19 2.16725 -0.00259 -0.00276 0.00000 -0.00238 2.16487 D20 1.01277 0.00202 0.00092 0.00000 0.00048 1.01325 D21 -2.11406 0.00175 0.00004 0.00000 -0.00041 -2.11447 D22 -3.10965 -0.00028 -0.00046 0.00000 -0.00046 -3.11011 D23 0.03126 -0.00029 -0.00047 0.00000 -0.00047 0.03079 D24 -0.00184 -0.00020 -0.00061 0.00000 -0.00062 -0.00246 D25 3.13907 -0.00022 -0.00063 0.00000 -0.00063 3.13845 D26 3.12506 0.00020 0.00070 0.00000 0.00068 3.12575 D27 -0.03757 -0.00042 -0.00213 0.00000 -0.00214 -0.03971 D28 -0.00127 -0.00014 -0.00042 0.00000 -0.00040 -0.00167 D29 3.11928 -0.00076 -0.00324 0.00000 -0.00323 3.11606 Item Value Threshold Converged? Maximum Force 0.346158 0.000450 NO RMS Force 0.047324 0.000300 NO Maximum Displacement 0.500817 0.001800 NO RMS Displacement 0.133802 0.001200 NO Predicted change in Energy=-8.385390D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896712 -1.148813 0.744205 2 1 0 -1.282256 -2.139723 0.848915 3 1 0 -0.912912 -0.689330 1.722789 4 6 0 0.553046 -1.238733 0.188104 5 1 0 0.470247 -1.681880 -0.809447 6 1 0 1.052874 -1.994778 0.803983 7 6 0 -1.985033 -0.275034 -0.343262 8 1 0 -1.869260 -0.523689 -1.382494 9 6 0 1.342970 -0.125977 0.122929 10 1 0 2.794259 -0.495557 -0.488123 11 6 0 1.214240 1.143032 0.442515 12 1 0 2.404529 2.134341 0.221685 13 1 0 0.332074 1.589861 0.837497 14 6 0 -2.890585 0.581532 0.065767 15 1 0 -3.551049 1.069752 -0.625626 16 1 0 -3.015062 0.833720 1.102793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068415 0.000000 3 H 1.081210 1.733122 0.000000 4 C 1.555355 2.148671 2.192290 0.000000 5 H 2.136954 2.455820 3.051312 1.094689 0.000000 6 H 2.126056 2.340055 2.532333 1.095782 1.743708 7 C 1.769326 2.322121 2.364244 2.766389 2.867917 8 H 2.420636 2.816971 3.253432 2.974161 2.672655 9 C 2.539360 3.387335 2.822396 1.366182 2.012909 10 H 3.945712 4.594445 4.320740 2.456141 2.629000 11 C 3.130445 4.144168 3.085681 2.484896 3.178217 12 H 4.685116 5.679209 4.607802 3.847953 4.400934 13 H 3.003157 4.063987 2.743801 2.910582 3.665489 14 C 2.725785 3.256574 2.876109 3.897041 4.145387 15 H 3.720748 4.197906 3.945780 4.778582 4.876073 16 H 2.923428 3.450860 2.668916 4.226478 4.704497 6 7 8 9 10 6 H 0.000000 7 C 3.674584 0.000000 8 H 3.934927 1.074819 0.000000 9 C 2.010076 3.363801 3.569719 0.000000 10 H 2.636214 4.786570 4.748589 1.617472 0.000000 11 C 3.162680 3.586601 3.951783 1.314949 2.459171 12 H 4.383567 5.039098 5.282403 2.499140 2.751741 13 H 3.656544 3.200158 3.773768 2.115803 3.488351 14 C 4.767935 1.311882 2.088559 4.292648 5.812433 15 H 5.712374 2.083407 2.437276 5.093281 6.536974 16 H 4.963647 2.093173 3.054844 4.568763 6.168161 11 12 13 14 15 11 C 0.000000 12 H 1.564687 0.000000 13 H 1.064840 2.229518 0.000000 14 C 4.160146 5.520305 3.463788 0.000000 15 H 4.884083 6.109025 4.182090 1.073589 0.000000 16 H 4.291694 5.642688 3.441722 1.074484 1.824945 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 0.424348 -0.995662 -0.526799 2 1 0 0.785595 -1.997072 -0.617293 3 1 0 0.395958 -0.570020 -1.520297 4 6 0 -0.994613 -1.037638 0.108747 5 1 0 -0.866061 -1.448296 1.115314 6 1 0 -1.540668 -1.803959 -0.452782 7 6 0 1.585579 -0.107502 0.469811 8 1 0 1.521670 -0.318429 1.521790 9 6 0 -1.759504 0.092281 0.177132 10 1 0 -3.182105 -0.227245 0.877363 11 6 0 -1.625203 1.346899 -0.192986 12 1 0 -2.783598 2.368757 0.056363 13 1 0 -0.757711 1.762334 -0.649884 14 6 0 2.483106 0.716407 -0.016661 15 1 0 3.188751 1.214453 0.620997 16 1 0 2.555888 0.930766 -1.067028 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6032603 2.0635366 1.6691742 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 212.5598008647 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) = -231.493687355 A.U. after 14 cycles Convg = 0.4306D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.033620974 0.048678175 -0.041340402 2 1 -0.005645283 -0.008665551 -0.003683015 3 1 -0.002936466 0.006004870 -0.001915871 4 6 -0.063084500 -0.094564223 -0.000151325 5 1 0.001831841 -0.001043874 0.004385747 6 1 -0.000917324 0.001160625 -0.004259283 7 6 0.046293932 -0.036696117 0.044352937 8 1 0.002805082 -0.001890786 0.001544730 9 6 0.150454149 0.082685973 -0.038008279 10 1 -0.090154793 0.021985489 0.038050371 11 6 0.080215234 0.045258768 -0.020526263 12 1 -0.084292147 -0.068262529 0.016017294 13 1 -0.001950230 0.004950093 0.001775307 14 6 0.001302562 0.000145387 0.004582934 15 1 -0.000160174 0.000466674 -0.000329207 16 1 -0.000140910 -0.000212973 -0.000495675 ------------------------------------------------------------------- Cartesian Forces: Max 0.150454149 RMS 0.042272011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.109631068 RMS 0.024395130 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 1.00005. Iteration 1 RMS(Cart)= 0.12363090 RMS(Int)= 0.00812237 Iteration 2 RMS(Cart)= 0.01233890 RMS(Int)= 0.00039237 Iteration 3 RMS(Cart)= 0.00003284 RMS(Int)= 0.00039170 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00039170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01901 0.00971 0.03395 0.00000 0.03395 2.05296 R2 2.04319 0.00086 -0.00312 0.00000 -0.00312 2.04007 R3 2.93920 -0.00594 0.01352 0.00000 0.01352 2.95272 R4 3.34354 -0.08020 -0.15790 0.00000 -0.15790 3.18564 R5 2.06866 -0.00371 0.00739 0.00000 0.00739 2.07605 R6 2.07073 -0.00361 0.00915 0.00000 0.00915 2.07988 R7 2.58171 0.10206 0.25969 0.00000 0.25969 2.84140 R8 2.03111 -0.00075 -0.00223 0.00000 -0.00223 2.02889 R9 2.47910 0.00074 -0.00493 0.00000 -0.00493 2.47417 R10 3.05658 -0.10029 -0.17063 0.00000 -0.17063 2.88595 R11 2.48489 -0.01750 -0.00097 0.00000 -0.00097 2.48392 R12 2.95683 -0.10963 -0.19031 0.00000 -0.19031 2.76652 R13 2.01226 0.00435 -0.00654 0.00000 -0.00654 2.00571 R14 2.02879 0.00052 0.00040 0.00000 0.00040 2.02919 R15 2.03048 -0.00051 -0.00063 0.00000 -0.00063 2.02985 A1 1.87552 0.00179 0.00339 0.00000 0.00308 1.87860 A2 1.89418 0.00177 0.01173 0.00000 0.01157 1.90575 A3 1.87161 -0.00018 -0.00928 0.00000 -0.00921 1.86240 A4 1.94136 0.00366 0.01039 0.00000 0.01024 1.95160 A5 1.91473 -0.00342 -0.00713 0.00000 -0.00708 1.90766 A6 1.96291 -0.00344 -0.00880 0.00000 -0.00875 1.95416 A7 1.85325 0.00770 -0.02781 0.00000 -0.02869 1.82456 A8 1.83807 0.00717 -0.03333 0.00000 -0.03423 1.80384 A9 2.10471 -0.02227 0.04345 0.00000 0.04346 2.14818 A10 1.84146 -0.00424 -0.00641 0.00000 -0.00798 1.83347 A11 1.90708 0.00651 0.00651 0.00000 0.00700 1.91408 A12 1.90186 0.00667 0.01138 0.00000 0.01205 1.91390 A13 1.99738 -0.00181 -0.00873 0.00000 -0.00873 1.98865 A14 2.15965 -0.00373 -0.01359 0.00000 -0.01359 2.14606 A15 2.12571 0.00555 0.02232 0.00000 0.02232 2.14803 A16 1.92912 0.00386 -0.03534 0.00000 -0.03534 1.89379 A17 2.37150 -0.01053 0.08927 0.00000 0.08927 2.46077 A18 1.98249 0.00668 -0.05392 0.00000 -0.05392 1.92858 A19 2.09745 0.00076 -0.00875 0.00000 -0.00876 2.08869 A20 2.18489 0.00318 0.02582 0.00000 0.02582 2.21071 A21 2.00063 -0.00394 -0.01711 0.00000 -0.01711 1.98351 A22 2.11856 0.00000 -0.00422 0.00000 -0.00422 2.11434 A23 2.13428 0.00009 0.00383 0.00000 0.00383 2.13811 A24 2.03035 -0.00009 0.00039 0.00000 0.00039 2.03074 D1 1.11355 -0.00191 -0.02706 0.00000 -0.02635 1.08720 D2 -0.83422 -0.00334 0.00761 0.00000 0.00661 -0.82761 D3 -2.99145 -0.00279 -0.01012 0.00000 -0.01016 -3.00160 D4 -3.10990 0.00351 -0.00996 0.00000 -0.00904 -3.11894 D5 1.22551 0.00208 0.02472 0.00000 0.02393 1.24943 D6 -0.93171 0.00263 0.00698 0.00000 0.00716 -0.92456 D7 -0.95420 -0.00077 -0.01795 0.00000 -0.01712 -0.97132 D8 -2.90198 -0.00219 0.01673 0.00000 0.01585 -2.88613 D9 1.22399 -0.00165 -0.00100 0.00000 -0.00092 1.22306 D10 -1.33453 -0.00014 -0.00380 0.00000 -0.00382 -1.33835 D11 1.77538 0.00036 -0.00339 0.00000 -0.00341 1.77197 D12 2.91692 -0.00036 0.00120 0.00000 0.00122 2.91813 D13 -0.25636 0.00013 0.00161 0.00000 0.00163 -0.25474 D14 0.74645 -0.00009 -0.00060 0.00000 -0.00060 0.74585 D15 -2.42683 0.00040 -0.00019 0.00000 -0.00019 -2.42702 D16 3.13985 -0.00035 -0.00274 0.00000 -0.00267 3.13718 D17 0.01213 -0.00054 -0.00363 0.00000 -0.00358 0.00855 D18 -0.99059 -0.00134 -0.00149 0.00000 -0.00101 -0.99160 D19 2.16487 -0.00153 -0.00238 0.00000 -0.00192 2.16295 D20 1.01325 0.00077 0.00048 0.00000 -0.00004 1.01321 D21 -2.11447 0.00058 -0.00041 0.00000 -0.00096 -2.11542 D22 -3.11011 -0.00043 -0.00046 0.00000 -0.00045 -3.11056 D23 0.03079 -0.00036 -0.00047 0.00000 -0.00046 0.03033 D24 -0.00246 -0.00005 -0.00062 0.00000 -0.00062 -0.00308 D25 3.13845 0.00002 -0.00063 0.00000 -0.00063 3.13781 D26 3.12575 0.00009 0.00068 0.00000 0.00067 3.12642 D27 -0.03971 0.00015 -0.00214 0.00000 -0.00216 -0.04187 D28 -0.00167 -0.00008 -0.00040 0.00000 -0.00039 -0.00205 D29 3.11606 -0.00002 -0.00323 0.00000 -0.00321 3.11284 Item Value Threshold Converged? Maximum Force 0.109631 0.000450 NO RMS Force 0.024395 0.000300 NO Maximum Displacement 0.460835 0.001800 NO RMS Displacement 0.131233 0.001200 NO Predicted change in Energy=-3.859657D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976375 -1.173615 0.718655 2 1 0 -1.363701 -2.186204 0.788375 3 1 0 -1.033736 -0.733022 1.702540 4 6 0 0.492612 -1.220965 0.188299 5 1 0 0.409733 -1.662033 -0.814453 6 1 0 0.960912 -2.002092 0.806291 7 6 0 -1.997853 -0.334985 -0.327816 8 1 0 -1.842094 -0.563885 -1.365142 9 6 0 1.386169 -0.012745 0.137464 10 1 0 2.740601 -0.434980 -0.427789 11 6 0 1.387472 1.269543 0.426383 12 1 0 2.593875 2.064495 0.190002 13 1 0 0.574147 1.833725 0.809428 14 6 0 -2.922213 0.492649 0.090252 15 1 0 -3.575890 0.990348 -0.601159 16 1 0 -3.072289 0.712491 1.130900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086380 0.000000 3 H 1.079556 1.748231 0.000000 4 C 1.562511 2.176621 2.204712 0.000000 5 H 2.123739 2.447219 3.046624 1.098599 0.000000 6 H 2.108823 2.331961 2.528324 1.100627 1.745351 7 C 1.685769 2.252786 2.282608 2.693279 2.791835 8 H 2.337403 2.738324 3.176905 2.880240 2.565133 9 C 2.695740 3.565024 2.970556 1.503604 2.140029 10 H 3.959270 4.625055 4.344278 2.459835 2.662351 11 C 3.412069 4.431950 3.391326 2.657082 3.330133 12 H 4.848867 5.838571 4.824255 3.899943 4.434684 13 H 3.384737 4.462682 3.157709 3.118265 3.858023 14 C 2.637729 3.176884 2.769131 3.821926 4.069768 15 H 3.630720 4.112794 3.839216 4.697431 4.792266 16 H 2.849597 3.382164 2.563587 4.163565 4.641900 6 7 8 9 10 6 H 0.000000 7 C 3.580465 0.000000 8 H 3.826278 1.073640 0.000000 9 C 2.141419 3.431025 3.603229 0.000000 10 H 2.673217 4.740563 4.679352 1.527181 0.000000 11 C 3.321126 3.821486 4.123242 1.314434 2.337941 12 H 4.425327 5.206689 5.385599 2.403381 2.578871 13 H 3.855268 3.551311 4.039246 2.126115 3.372129 14 C 4.670664 1.309275 2.097879 4.338180 5.761625 15 H 5.614106 2.078804 2.450584 5.116033 6.477629 16 H 4.872478 2.092719 3.061494 4.625011 6.126654 11 12 13 14 15 11 C 0.000000 12 H 1.463978 0.000000 13 H 1.061378 2.125146 0.000000 14 C 4.392031 5.736539 3.813165 0.000000 15 H 5.076294 6.312348 4.463614 1.073801 0.000000 16 H 4.549299 5.900730 3.828447 1.074152 1.825061 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 0.608893 -0.973875 -0.503741 2 1 0 1.071818 -1.955078 -0.559974 3 1 0 0.586114 -0.565239 -1.502710 4 6 0 -0.825949 -1.116621 0.098168 5 1 0 -0.662619 -1.514149 1.109215 6 1 0 -1.258461 -1.953200 -0.471436 7 6 0 1.607253 -0.021793 0.465091 8 1 0 1.517677 -0.225279 1.515459 9 6 0 -1.809372 0.019428 0.153796 10 1 0 -3.098779 -0.486681 0.796886 11 6 0 -1.925684 1.286698 -0.175196 12 1 0 -3.179352 1.993207 0.093867 13 1 0 -1.178064 1.898564 -0.614748 14 6 0 2.442921 0.859965 -0.023133 15 1 0 3.085890 1.431178 0.619793 16 1 0 2.527405 1.053867 -1.076255 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5004316 1.9622168 1.5854715 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 209.7232911719 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) = -231.547500809 A.U. after 13 cycles Convg = 0.9078D-08 -V/T = 2.0060 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029407551 0.042214913 -0.037190052 2 1 0.003477524 0.001237309 -0.003304168 3 1 -0.001151604 0.004125590 0.000296243 4 6 -0.018269338 -0.024078376 0.001959199 5 1 0.008144461 0.007067639 0.005542766 6 1 0.005875572 0.010947693 -0.006936658 7 6 0.041830954 -0.033754346 0.040895963 8 1 -0.000269809 0.000510758 -0.000342148 9 6 0.102392306 -0.019453649 -0.039292175 10 1 -0.090234378 0.023013751 0.036940668 11 6 0.075880543 0.037426661 -0.019237046 12 1 -0.088749019 -0.057280330 0.017654925 13 1 -0.005870650 0.003664732 0.003425386 14 6 -0.003421811 0.003876417 -0.000498925 15 1 -0.000599388 0.000905040 0.000378600 16 1 0.000372188 -0.000423803 -0.000292578 ------------------------------------------------------------------- Cartesian Forces: Max 0.102392306 RMS 0.032733486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.107088656 RMS 0.020756612 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 1.00006. Iteration 1 RMS(Cart)= 0.12105174 RMS(Int)= 0.00809456 Iteration 2 RMS(Cart)= 0.01224981 RMS(Int)= 0.00039233 Iteration 3 RMS(Cart)= 0.00002955 RMS(Int)= 0.00039177 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00039177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05296 -0.00261 0.03395 0.00000 0.03395 2.08691 R2 2.04007 0.00201 -0.00312 0.00000 -0.00312 2.03694 R3 2.95272 -0.00964 0.01352 0.00000 0.01352 2.96624 R4 3.18564 -0.06226 -0.15791 0.00000 -0.15791 3.02773 R5 2.07605 -0.00851 0.00739 0.00000 0.00739 2.08344 R6 2.07988 -0.00916 0.00916 0.00000 0.00916 2.08904 R7 2.84140 -0.01404 0.25970 0.00000 0.25970 3.10110 R8 2.02889 0.00018 -0.00223 0.00000 -0.00223 2.02666 R9 2.47417 0.00520 -0.00493 0.00000 -0.00493 2.46924 R10 2.88595 -0.10006 -0.17063 0.00000 -0.17063 2.71532 R11 2.48392 -0.01541 -0.00097 0.00000 -0.00097 2.48295 R12 2.76652 -0.10709 -0.19032 0.00000 -0.19032 2.57619 R13 2.00571 0.00768 -0.00654 0.00000 -0.00654 1.99917 R14 2.02919 0.00054 0.00040 0.00000 0.00040 2.02959 R15 2.02985 -0.00042 -0.00063 0.00000 -0.00063 2.02922 A1 1.87860 0.00199 0.00308 0.00000 0.00278 1.88138 A2 1.90575 -0.00261 0.01157 0.00000 0.01141 1.91716 A3 1.86240 0.00215 -0.00921 0.00000 -0.00913 1.85327 A4 1.95160 0.00157 0.01024 0.00000 0.01009 1.96169 A5 1.90766 -0.00273 -0.00708 0.00000 -0.00702 1.90064 A6 1.95416 -0.00025 -0.00875 0.00000 -0.00870 1.94546 A7 1.82456 0.01638 -0.02869 0.00000 -0.02950 1.79507 A8 1.80384 0.01792 -0.03423 0.00000 -0.03507 1.76877 A9 2.14818 -0.03049 0.04346 0.00000 0.04341 2.19158 A10 1.83347 -0.00306 -0.00798 0.00000 -0.00956 1.82391 A11 1.91408 0.00228 0.00700 0.00000 0.00747 1.92156 A12 1.91390 0.00083 0.01205 0.00000 0.01268 1.92659 A13 1.98865 0.00002 -0.00873 0.00000 -0.00873 1.97992 A14 2.14606 0.00119 -0.01359 0.00000 -0.01359 2.13246 A15 2.14803 -0.00120 0.02232 0.00000 0.02232 2.17035 A16 1.89379 0.00794 -0.03534 0.00000 -0.03534 1.85844 A17 2.46077 -0.02994 0.08928 0.00000 0.08928 2.55005 A18 1.92858 0.02200 -0.05392 0.00000 -0.05392 1.87465 A19 2.08869 0.00219 -0.00876 0.00000 -0.00876 2.07994 A20 2.21071 -0.00142 0.02582 0.00000 0.02582 2.23652 A21 1.98351 -0.00076 -0.01711 0.00000 -0.01712 1.96640 A22 2.11434 0.00164 -0.00422 0.00000 -0.00422 2.11012 A23 2.13811 -0.00130 0.00383 0.00000 0.00383 2.14195 A24 2.03074 -0.00034 0.00039 0.00000 0.00039 2.03112 D1 1.08720 0.00365 -0.02635 0.00000 -0.02562 1.06159 D2 -0.82761 -0.00513 0.00661 0.00000 0.00559 -0.82202 D3 -3.00160 -0.00093 -0.01016 0.00000 -0.01020 -3.01180 D4 -3.11894 0.00539 -0.00904 0.00000 -0.00809 -3.12703 D5 1.24943 -0.00338 0.02393 0.00000 0.02312 1.27255 D6 -0.92456 0.00082 0.00716 0.00000 0.00733 -0.91723 D7 -0.97132 0.00280 -0.01712 0.00000 -0.01627 -0.98759 D8 -2.88613 -0.00597 0.01585 0.00000 0.01494 -2.87119 D9 1.22306 -0.00177 -0.00092 0.00000 -0.00085 1.22221 D10 -1.33835 0.00133 -0.00382 0.00000 -0.00385 -1.34219 D11 1.77197 0.00186 -0.00341 0.00000 -0.00343 1.76855 D12 2.91813 -0.00078 0.00122 0.00000 0.00123 2.91936 D13 -0.25474 -0.00025 0.00163 0.00000 0.00165 -0.25309 D14 0.74585 -0.00064 -0.00060 0.00000 -0.00060 0.74525 D15 -2.42702 -0.00011 -0.00019 0.00000 -0.00018 -2.42720 D16 3.13718 0.00030 -0.00267 0.00000 -0.00260 3.13459 D17 0.00855 0.00021 -0.00358 0.00000 -0.00353 0.00503 D18 -0.99160 0.00052 -0.00101 0.00000 -0.00051 -0.99211 D19 2.16295 0.00043 -0.00192 0.00000 -0.00144 2.16152 D20 1.01321 -0.00142 -0.00004 0.00000 -0.00059 1.01262 D21 -2.11542 -0.00151 -0.00096 0.00000 -0.00152 -2.11694 D22 -3.11056 -0.00054 -0.00045 0.00000 -0.00045 -3.11101 D23 0.03033 -0.00035 -0.00046 0.00000 -0.00046 0.02987 D24 -0.00308 0.00007 -0.00062 0.00000 -0.00063 -0.00370 D25 3.13781 0.00025 -0.00063 0.00000 -0.00064 3.13717 D26 3.12642 0.00001 0.00067 0.00000 0.00066 3.12707 D27 -0.04187 0.00058 -0.00216 0.00000 -0.00217 -0.04404 D28 -0.00205 -0.00001 -0.00039 0.00000 -0.00037 -0.00243 D29 3.11284 0.00057 -0.00321 0.00000 -0.00320 3.10965 Item Value Threshold Converged? Maximum Force 0.107089 0.000450 NO RMS Force 0.020757 0.000300 NO Maximum Displacement 0.491328 0.001800 NO RMS Displacement 0.128548 0.001200 NO Predicted change in Energy=-1.673851D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054461 -1.194257 0.693216 2 1 0 -1.441524 -2.227920 0.729256 3 1 0 -1.152206 -0.771308 1.679844 4 6 0 0.432077 -1.199169 0.189195 5 1 0 0.348147 -1.640501 -0.817637 6 1 0 0.869023 -2.003816 0.808620 7 6 0 -2.011693 -0.393737 -0.311743 8 1 0 -1.817039 -0.604398 -1.345138 9 6 0 1.432093 0.101470 0.153178 10 1 0 2.687261 -0.363724 -0.369112 11 6 0 1.564106 1.383188 0.410381 12 1 0 2.758986 1.990996 0.162753 13 1 0 0.834146 2.054141 0.779388 14 6 0 -2.954986 0.404466 0.113053 15 1 0 -3.603099 0.909536 -0.578579 16 1 0 -3.129462 0.593759 1.155556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104345 0.000000 3 H 1.077903 1.763248 0.000000 4 C 1.569668 2.204626 2.216992 0.000000 5 H 2.109294 2.437389 3.040390 1.102510 0.000000 6 H 2.090095 2.322746 2.522594 1.105472 1.745859 7 C 1.602208 2.184720 2.201749 2.621387 2.716468 8 H 2.254850 2.660817 3.101674 2.786835 2.457600 9 C 2.855433 3.743741 3.125868 1.641033 2.269776 10 H 3.977286 4.661384 4.371024 2.468913 2.702367 11 C 3.685120 4.709097 3.692119 2.828247 3.482712 12 H 4.996959 5.980340 5.022879 3.948716 4.467782 13 H 3.758504 4.849457 3.569255 3.330767 4.054265 14 C 2.550392 3.098343 2.662197 3.748284 3.994842 15 H 3.541040 4.028210 3.732638 4.617224 4.708735 16 H 2.777839 3.315531 2.459233 4.102804 4.580303 6 7 8 9 10 6 H 0.000000 7 C 3.485125 0.000000 8 H 3.716447 1.072461 0.000000 9 C 2.275715 3.510135 3.646924 0.000000 10 H 2.717157 4.699400 4.615113 1.436885 0.000000 11 C 3.480450 4.057742 4.297032 1.313919 2.218284 12 H 4.466277 5.354575 5.472641 2.308906 2.415104 13 H 4.058212 3.909153 4.313956 2.136025 3.255634 14 C 4.572383 1.306667 2.106905 4.397713 5.714678 15 H 5.514692 2.074197 2.463660 5.151854 6.421347 16 H 4.780758 2.092253 3.067818 4.696264 6.088978 11 12 13 14 15 11 C 0.000000 12 H 1.363263 0.000000 13 H 1.057916 2.022185 0.000000 14 C 4.633411 5.930348 4.186043 0.000000 15 H 5.282273 6.495787 4.779471 1.074012 0.000000 16 H 4.817476 6.132842 4.240803 1.073819 1.825177 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 -0.778460 0.931518 -0.480131 2 1 0 -1.327858 1.889222 -0.503393 3 1 0 -0.767802 0.533439 -1.481777 4 6 0 0.666818 1.159959 0.088061 5 1 0 0.473289 1.545948 1.102500 6 1 0 0.989525 2.046262 -0.488477 7 6 0 -1.629481 -0.048830 0.458885 8 1 0 -1.511644 0.153997 1.505379 9 6 0 1.864153 0.038535 0.130344 10 1 0 3.005301 0.682638 0.719878 11 6 0 2.213967 -1.194832 -0.157439 12 1 0 3.481864 -1.608893 0.124478 13 1 0 1.618368 -1.961957 -0.576921 14 6 0 -2.412407 -0.974108 -0.029239 15 1 0 -2.995084 -1.601844 0.618786 16 1 0 -2.513502 -1.152267 -1.083339 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5489618 1.8402398 1.5012086 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 207.6100053671 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) = -231.570796913 A.U. after 14 cycles Convg = 0.3339D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022234446 0.031369021 -0.028329650 2 1 0.011990448 0.009559479 -0.001840764 3 1 0.001049520 0.001728744 0.002736269 4 6 -0.001920035 -0.002221204 0.006185196 5 1 0.013871179 0.013793563 0.006239922 6 1 0.012769370 0.018892067 -0.008590529 7 6 0.032506743 -0.026764440 0.032652449 8 1 -0.003574512 0.003035557 -0.002617409 9 6 0.080292062 -0.072120742 -0.042331295 10 1 -0.087930897 0.021753673 0.034631008 11 6 0.069381630 0.032613081 -0.016942678 12 1 -0.087208316 -0.044100771 0.018172725 13 1 -0.009938823 0.003600154 0.005078915 14 6 -0.008825129 0.008186870 -0.006066566 15 1 -0.001108517 0.001267932 0.001110652 16 1 0.000879725 -0.000592984 -0.000088245 ------------------------------------------------------------------- Cartesian Forces: Max 0.087930897 RMS 0.030847490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.099399941 RMS 0.021805625 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 Eigenvalues --- 0.00230 0.00230 0.01571 0.03195 0.03196 Eigenvalues --- 0.03202 0.03204 0.04013 0.04515 0.04659 Eigenvalues --- 0.05144 0.05599 0.05639 0.06571 0.06781 Eigenvalues --- 0.09224 0.11681 0.12649 0.13825 0.14480 Eigenvalues --- 0.15751 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16613 0.20163 0.21968 0.22083 0.22994 Eigenvalues --- 0.28017 0.31126 0.35063 0.35234 0.35523 Eigenvalues --- 0.36386 0.36599 0.36825 0.37186 0.42526 Eigenvalues --- 0.62895 0.632701000.000001000.000001000.00000 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=-1.39681298D-01. Quartic linear search produced a step of 0.62027. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.573 Iteration 1 RMS(Cart)= 0.07068734 RMS(Int)= 0.02940639 Iteration 2 RMS(Cart)= 0.02780191 RMS(Int)= 0.00031962 Iteration 3 RMS(Cart)= 0.00010150 RMS(Int)= 0.00030935 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00030935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08691 -0.01321 0.02106 -0.02377 -0.00272 2.08419 R2 2.03694 0.00309 -0.00194 0.00450 0.00256 2.03950 R3 2.96624 -0.01082 0.00839 -0.01785 -0.00946 2.95678 R4 3.02773 -0.03498 -0.09795 -0.05420 -0.15214 2.87559 R5 2.08344 -0.01228 0.00458 -0.01674 -0.01216 2.07129 R6 2.08904 -0.01352 0.00568 -0.01869 -0.01301 2.07603 R7 3.10110 -0.06772 0.16109 -0.11141 0.04968 3.15078 R8 2.02666 0.00128 -0.00138 0.00217 0.00079 2.02745 R9 2.46924 0.01031 -0.00306 0.00964 0.00658 2.47582 R10 2.71532 -0.09644 -0.10584 -0.25892 -0.36476 2.35056 R11 2.48295 -0.00925 -0.00060 -0.00595 -0.00655 2.47640 R12 2.57619 -0.09940 -0.11805 -0.25725 -0.37530 2.20089 R13 1.99917 0.01091 -0.00406 0.01434 0.01029 2.00946 R14 2.02959 0.00055 0.00025 0.00053 0.00077 2.03036 R15 2.02922 -0.00033 -0.00039 -0.00021 -0.00060 2.02862 A1 1.88138 0.00244 0.00172 0.00526 0.00690 1.88828 A2 1.91716 -0.00742 0.00708 -0.01919 -0.01216 1.90499 A3 1.85327 0.00418 -0.00567 0.01224 0.00661 1.85987 A4 1.96169 -0.00101 0.00626 -0.00445 0.00177 1.96346 A5 1.90064 -0.00192 -0.00435 -0.00163 -0.00597 1.89468 A6 1.94546 0.00400 -0.00540 0.00869 0.00332 1.94878 A7 1.79507 0.02366 -0.01830 0.05106 0.03212 1.82719 A8 1.76877 0.02723 -0.02175 0.06019 0.03782 1.80659 A9 2.19158 -0.03463 0.02692 -0.06457 -0.03753 2.15405 A10 1.82391 -0.00099 -0.00593 0.00604 -0.00126 1.82265 A11 1.92156 -0.00273 0.00463 -0.01494 -0.00989 1.91167 A12 1.92659 -0.00584 0.00787 -0.02175 -0.01334 1.91324 A13 1.97992 0.00172 -0.00542 0.00617 0.00076 1.98068 A14 2.13246 0.00713 -0.00843 0.01534 0.00690 2.13937 A15 2.17035 -0.00883 0.01385 -0.02144 -0.00760 2.16275 A16 1.85844 0.00779 -0.02192 0.01477 -0.00716 1.85129 A17 2.55005 -0.04317 0.05537 -0.08891 -0.03353 2.51651 A18 1.87465 0.03537 -0.03345 0.07414 0.04069 1.91534 A19 2.07994 0.00319 -0.00543 0.00775 0.00232 2.08226 A20 2.23652 -0.00569 0.01601 -0.01611 -0.00009 2.23643 A21 1.96640 0.00252 -0.01062 0.00843 -0.00219 1.96421 A22 2.11012 0.00329 -0.00262 0.00740 0.00478 2.11490 A23 2.14195 -0.00266 0.00238 -0.00607 -0.00369 2.13825 A24 2.03112 -0.00062 0.00024 -0.00133 -0.00109 2.03003 D1 1.06159 0.00844 -0.01589 0.02388 0.00862 1.07021 D2 -0.82202 -0.00554 0.00347 -0.01541 -0.01269 -0.83471 D3 -3.01180 0.00126 -0.00632 0.00333 -0.00299 -3.01478 D4 -3.12703 0.00579 -0.00502 0.01449 0.01017 -3.11686 D5 1.27255 -0.00819 0.01434 -0.02480 -0.01115 1.26141 D6 -0.91723 -0.00139 0.00455 -0.00606 -0.00144 -0.91867 D7 -0.98759 0.00551 -0.01009 0.01555 0.00613 -0.98146 D8 -2.87119 -0.00847 0.00927 -0.02375 -0.01519 -2.88638 D9 1.22221 -0.00167 -0.00053 -0.00501 -0.00548 1.21673 D10 -1.34219 0.00290 -0.00239 0.00820 0.00580 -1.33640 D11 1.76855 0.00338 -0.00212 0.01004 0.00791 1.77646 D12 2.91936 -0.00117 0.00076 -0.00351 -0.00274 2.91662 D13 -0.25309 -0.00070 0.00102 -0.00166 -0.00063 -0.25371 D14 0.74525 -0.00127 -0.00037 -0.00264 -0.00301 0.74224 D15 -2.42720 -0.00079 -0.00011 -0.00079 -0.00089 -2.42809 D16 3.13459 0.00085 -0.00161 0.00247 0.00089 3.13548 D17 0.00503 0.00087 -0.00219 0.00264 0.00048 0.00550 D18 -0.99211 0.00245 -0.00031 0.00525 0.00526 -0.98685 D19 2.16152 0.00247 -0.00089 0.00542 0.00485 2.16637 D20 1.01262 -0.00369 -0.00037 -0.00861 -0.00932 1.00330 D21 -2.11694 -0.00366 -0.00094 -0.00844 -0.00974 -2.12668 D22 -3.11101 -0.00058 -0.00028 -0.00199 -0.00226 -3.11327 D23 0.02987 -0.00029 -0.00029 -0.00095 -0.00123 0.02864 D24 -0.00370 0.00018 -0.00039 0.00066 0.00027 -0.00344 D25 3.13717 0.00047 -0.00040 0.00170 0.00130 3.13847 D26 3.12707 -0.00008 0.00041 -0.00025 0.00016 3.12723 D27 -0.04404 0.00089 -0.00135 0.00317 0.00182 -0.04222 D28 -0.00243 0.00005 -0.00023 0.00015 -0.00007 -0.00250 D29 3.10965 0.00102 -0.00198 0.00357 0.00159 3.11124 Item Value Threshold Converged? Maximum Force 0.099400 0.000450 NO RMS Force 0.021806 0.000300 NO Maximum Displacement 0.439042 0.001800 NO RMS Displacement 0.090006 0.001200 NO Predicted change in Energy=-7.120448D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.046778 -1.177088 0.674766 2 1 0 -1.452808 -2.201368 0.723733 3 1 0 -1.130688 -0.734168 1.655368 4 6 0 0.432614 -1.235101 0.168604 5 1 0 0.366735 -1.676284 -0.832597 6 1 0 0.884371 -2.023525 0.786011 7 6 0 -1.938539 -0.402365 -0.284468 8 1 0 -1.754704 -0.629237 -1.316845 9 6 0 1.441887 0.091424 0.127873 10 1 0 2.529128 -0.316675 -0.317724 11 6 0 1.524095 1.372622 0.390664 12 1 0 2.526655 1.931718 0.193880 13 1 0 0.762462 2.018081 0.756766 14 6 0 -2.860661 0.432092 0.127677 15 1 0 -3.495265 0.948139 -0.568997 16 1 0 -3.027136 0.640460 1.167519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102908 0.000000 3 H 1.079259 1.767592 0.000000 4 C 1.564662 2.190127 2.214794 0.000000 5 H 2.125878 2.451247 3.052839 1.096077 0.000000 6 H 2.111437 2.344763 2.545326 1.098585 1.734478 7 C 1.521698 2.118682 2.127365 2.553642 2.690279 8 H 2.183533 2.593588 3.038825 2.712561 2.414810 9 C 2.846344 3.740482 3.103705 1.667321 2.281063 10 H 3.809521 4.526866 4.178713 2.339955 2.605681 11 C 3.631959 4.663292 3.617446 2.835641 3.483056 12 H 4.760814 5.761881 4.755949 3.796629 4.328578 13 H 3.672762 4.765738 3.459245 3.322337 4.041164 14 C 2.485747 3.045069 2.585887 3.691459 3.972840 15 H 3.472553 3.970160 3.656389 4.553989 4.676764 16 H 2.732783 3.278938 2.392511 4.060225 4.570134 6 7 8 9 10 6 H 0.000000 7 C 3.426792 0.000000 8 H 3.651132 1.072878 0.000000 9 C 2.284071 3.441095 3.581167 0.000000 10 H 2.614727 4.468612 4.409892 1.243861 0.000000 11 C 3.478414 3.949205 4.203992 1.310453 2.089408 12 H 4.323386 5.061098 5.212563 2.137232 2.305865 13 H 4.043550 3.773345 4.200509 2.137553 3.118768 14 C 4.526447 1.310149 2.106230 4.316014 5.459748 15 H 5.463336 2.080436 2.465145 5.059156 6.160860 16 H 4.747868 2.093035 3.066477 4.621090 5.830447 11 12 13 14 15 11 C 0.000000 12 H 1.164662 0.000000 13 H 1.063359 1.853827 0.000000 14 C 4.492198 5.592534 4.004764 0.000000 15 H 5.127876 6.149221 4.585920 1.074421 0.000000 16 H 4.674748 5.784454 4.053098 1.073501 1.824637 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 -0.783728 0.906629 -0.475011 2 1 0 -1.346835 1.853786 -0.522022 3 1 0 -0.764135 0.476831 -1.464804 4 6 0 0.650276 1.189277 0.083478 5 1 0 0.482526 1.593019 1.088584 6 1 0 0.989426 2.052570 -0.505242 7 6 0 -1.570115 -0.020590 0.440098 8 1 0 -1.458169 0.210828 1.481723 9 6 0 1.857208 0.040262 0.138615 10 1 0 2.850182 0.607126 0.628370 11 6 0 2.151993 -1.205549 -0.141284 12 1 0 3.224351 -1.601516 0.081643 13 1 0 1.515732 -1.956395 -0.543944 14 6 0 -2.332953 -0.982609 -0.017165 15 1 0 -2.898670 -1.607933 0.648653 16 1 0 -2.430496 -1.192837 -1.065351 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5398961 1.9479743 1.5656633 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 210.9950850676 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) = -231.639245073 A.U. after 13 cycles Convg = 0.5113D-08 -V/T = 2.0043 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003871349 0.013034240 -0.010990196 2 1 0.011035651 0.007133778 0.000615357 3 1 0.003810496 -0.001546034 0.003752898 4 6 0.003515544 0.013738289 0.010032188 5 1 0.010029729 0.012055260 0.002442332 6 1 0.011044694 0.015300162 -0.004677643 7 6 0.011053270 -0.008765504 0.013136523 8 1 -0.005329752 0.004331517 -0.003809652 9 6 0.056537328 -0.079529335 -0.035667389 10 1 -0.065439265 0.015282540 0.025375095 11 6 0.029034452 0.030083537 -0.004503746 12 1 -0.043789868 -0.026873707 0.008153618 13 1 -0.010552866 -0.001824579 0.004015787 14 6 -0.007321406 0.007336872 -0.009527038 15 1 -0.000683705 0.000709338 0.001242429 16 1 0.000927047 -0.000466371 0.000409435 ------------------------------------------------------------------- Cartesian Forces: Max 0.079529335 RMS 0.021715571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071303776 RMS 0.016622408 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 9.61D-01 RLast= 5.56D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.01562 0.03195 0.03196 Eigenvalues --- 0.03202 0.03204 0.04014 0.04618 0.04640 Eigenvalues --- 0.05204 0.05631 0.05688 0.06499 0.08648 Eigenvalues --- 0.09224 0.12536 0.12750 0.14195 0.14359 Eigenvalues --- 0.15757 0.15997 0.16000 0.16000 0.16085 Eigenvalues --- 0.16849 0.20052 0.21987 0.22146 0.23829 Eigenvalues --- 0.27988 0.31183 0.35065 0.35215 0.35520 Eigenvalues --- 0.36389 0.36600 0.36826 0.37161 0.42527 Eigenvalues --- 0.62906 0.634661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.08777263D-02. Quartic linear search produced a step of 0.65461. Iteration 1 RMS(Cart)= 0.27425972 RMS(Int)= 0.03647659 Iteration 2 RMS(Cart)= 0.03993087 RMS(Int)= 0.00773448 Iteration 3 RMS(Cart)= 0.00741239 RMS(Int)= 0.00111872 Iteration 4 RMS(Cart)= 0.00000335 RMS(Int)= 0.00111871 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00111871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08419 -0.01066 -0.00178 -0.02756 -0.02934 2.05485 R2 2.03950 0.00248 0.00168 0.00535 0.00702 2.04653 R3 2.95678 -0.00996 -0.00619 -0.03670 -0.04289 2.91389 R4 2.87559 0.00148 -0.09959 0.12433 0.02474 2.90033 R5 2.07129 -0.00769 -0.00796 -0.00937 -0.01733 2.05396 R6 2.07603 -0.00907 -0.00852 -0.01310 -0.02162 2.05441 R7 3.15078 -0.07066 0.03252 -0.27133 -0.23882 2.91196 R8 2.02745 0.00184 0.00052 0.00446 0.00497 2.03242 R9 2.47582 0.00733 0.00431 0.00568 0.00999 2.48581 R10 2.35056 -0.07130 -0.23877 -0.20847 -0.44724 1.90331 R11 2.47640 0.00130 -0.00429 0.00120 -0.00309 2.47331 R12 2.20089 -0.05197 -0.24568 0.05405 -0.19163 2.00926 R13 2.00946 0.00783 0.00673 0.01245 0.01918 2.02864 R14 2.03036 -0.00006 0.00051 -0.00138 -0.00088 2.02948 R15 2.02862 0.00016 -0.00039 0.00143 0.00104 2.02966 A1 1.88828 0.00125 0.00451 -0.00348 0.00049 1.88876 A2 1.90499 -0.00621 -0.00796 -0.00554 -0.01373 1.89126 A3 1.85987 0.00429 0.00432 0.02055 0.02488 1.88475 A4 1.96346 -0.00384 0.00116 -0.02830 -0.02725 1.93621 A5 1.89468 0.00114 -0.00391 0.01537 0.01145 1.90613 A6 1.94878 0.00378 0.00217 0.00381 0.00604 1.95482 A7 1.82719 0.01770 0.02103 0.04616 0.06410 1.89128 A8 1.80659 0.02105 0.02475 0.05519 0.07715 1.88374 A9 2.15405 -0.02651 -0.02457 -0.10041 -0.12443 2.02961 A10 1.82265 -0.00029 -0.00083 0.01505 0.00989 1.83254 A11 1.91167 -0.00239 -0.00647 0.00364 -0.00123 1.91043 A12 1.91324 -0.00491 -0.00874 -0.00095 -0.00727 1.90597 A13 1.98068 0.00327 0.00050 0.01902 0.01952 2.00020 A14 2.13937 0.00893 0.00452 0.02401 0.02852 2.16789 A15 2.16275 -0.01218 -0.00497 -0.04295 -0.04793 2.11482 A16 1.85129 0.01212 -0.00468 0.08903 0.08435 1.93564 A17 2.51651 -0.04462 -0.02195 -0.18965 -0.21160 2.30491 A18 1.91534 0.03250 0.02664 0.10061 0.12724 2.04259 A19 2.08226 0.00225 0.00152 0.00959 0.01110 2.09336 A20 2.23643 -0.00939 -0.00006 -0.05375 -0.05381 2.18262 A21 1.96421 0.00716 -0.00143 0.04427 0.04283 2.00704 A22 2.11490 0.00287 0.00313 0.00638 0.00951 2.12440 A23 2.13825 -0.00253 -0.00242 -0.00689 -0.00931 2.12894 A24 2.03003 -0.00034 -0.00071 0.00052 -0.00020 2.02984 D1 1.07021 0.00923 0.00564 0.03910 0.04679 1.11700 D2 -0.83471 -0.00416 -0.00831 -0.01316 -0.02404 -0.85875 D3 -3.01478 0.00231 -0.00196 0.01019 0.00833 -3.00646 D4 -3.11686 0.00412 0.00666 0.01280 0.02176 -3.09510 D5 1.26141 -0.00927 -0.00730 -0.03946 -0.04907 1.21234 D6 -0.91867 -0.00281 -0.00094 -0.01611 -0.01670 -0.93537 D7 -0.98146 0.00560 0.00401 0.01499 0.02122 -0.96024 D8 -2.88638 -0.00780 -0.00994 -0.03727 -0.04961 -2.93599 D9 1.21673 -0.00133 -0.00359 -0.01392 -0.01724 1.19949 D10 -1.33640 0.00273 0.00379 0.00846 0.01224 -1.32416 D11 1.77646 0.00307 0.00518 0.01061 0.01586 1.79232 D12 2.91662 -0.00153 -0.00180 -0.00585 -0.00778 2.90883 D13 -0.25371 -0.00119 -0.00041 -0.00370 -0.00416 -0.25787 D14 0.74224 -0.00003 -0.00197 0.01662 0.01467 0.75692 D15 -2.42809 0.00031 -0.00058 0.01877 0.01830 -2.40979 D16 3.13548 0.00085 0.00058 0.00294 0.00362 3.13910 D17 0.00550 0.00087 0.00031 0.00274 0.00313 0.00863 D18 -0.98685 0.00155 0.00344 -0.01223 -0.00744 -0.99429 D19 2.16637 0.00156 0.00317 -0.01242 -0.00793 2.15843 D20 1.00330 -0.00281 -0.00610 0.00722 -0.00029 1.00301 D21 -2.12668 -0.00279 -0.00637 0.00702 -0.00078 -2.12746 D22 -3.11327 -0.00036 -0.00148 -0.00007 -0.00148 -3.11475 D23 0.02864 -0.00013 -0.00080 -0.00015 -0.00089 0.02775 D24 -0.00344 0.00032 0.00018 0.00348 0.00359 0.00016 D25 3.13847 0.00055 0.00085 0.00341 0.00419 -3.14053 D26 3.12723 -0.00008 0.00010 -0.00033 -0.00025 3.12698 D27 -0.04222 0.00087 0.00119 0.00555 0.00673 -0.03549 D28 -0.00250 0.00003 -0.00005 -0.00041 -0.00044 -0.00294 D29 3.11124 0.00099 0.00104 0.00548 0.00654 3.11777 Item Value Threshold Converged? Maximum Force 0.071304 0.000450 NO RMS Force 0.016622 0.000300 NO Maximum Displacement 1.128123 0.001800 NO RMS Displacement 0.292155 0.001200 NO Predicted change in Energy=-5.918200D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908870 -1.131100 0.688795 2 1 0 -1.360751 -2.111885 0.816318 3 1 0 -0.889312 -0.639309 1.653469 4 6 0 0.518887 -1.321935 0.138567 5 1 0 0.448306 -1.773872 -0.847404 6 1 0 1.018076 -2.066147 0.754072 7 6 0 -1.792219 -0.323544 -0.271998 8 1 0 -1.697422 -0.600232 -1.306976 9 6 0 1.395479 -0.056936 0.061893 10 1 0 2.307998 -0.273765 -0.305161 11 6 0 1.166639 1.189548 0.388866 12 1 0 1.929678 1.919482 0.264441 13 1 0 0.236749 1.566014 0.770961 14 6 0 -2.629965 0.617017 0.107332 15 1 0 -3.247497 1.141104 -0.597913 16 1 0 -2.734408 0.904286 1.136969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087381 0.000000 3 H 1.082976 1.758283 0.000000 4 C 1.541966 2.148583 2.178057 0.000000 5 H 2.148253 2.480909 3.054639 1.086907 0.000000 6 H 2.142824 2.380081 2.546156 1.087147 1.724758 7 C 1.534788 2.137465 2.149970 2.550796 2.730292 8 H 2.210597 2.628083 3.069007 2.742714 2.488531 9 C 2.618560 3.519769 2.844739 1.540945 2.161441 10 H 3.474365 4.253953 3.767312 2.120488 2.450062 11 C 3.127795 4.179698 3.028344 2.605720 3.290323 12 H 4.188494 5.232916 4.052593 3.537366 4.131770 13 H 2.931487 4.010113 2.628741 2.969810 3.717351 14 C 2.521146 3.092001 2.645519 3.698078 4.012932 15 H 3.505382 4.017686 3.714785 4.560111 4.713628 16 H 2.770603 3.329720 2.460454 4.066546 4.608680 6 7 8 9 10 6 H 0.000000 7 C 3.462260 0.000000 8 H 3.710897 1.075510 0.000000 9 C 2.158350 3.216206 3.425640 0.000000 10 H 2.449185 4.100653 4.141692 1.007191 0.000000 11 C 3.279481 3.388367 3.779159 1.308817 1.981328 12 H 4.117766 4.378522 4.687661 2.057334 2.297369 13 H 3.715286 2.962247 3.570919 2.116460 2.972020 14 C 4.574478 1.315433 2.086049 4.081725 5.034592 15 H 5.505400 2.090275 2.436751 4.840234 5.740303 16 H 4.801168 2.092959 3.051522 4.374438 5.375258 11 12 13 14 15 11 C 0.000000 12 H 1.063256 0.000000 13 H 1.073508 1.802085 0.000000 14 C 3.849838 4.744622 3.091770 0.000000 15 H 4.523347 5.305908 3.767536 1.073957 0.000000 16 H 3.982361 4.852383 3.065879 1.074051 1.824598 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 -0.502959 -0.965156 0.499991 2 1 0 -0.941051 -1.951561 0.632197 3 1 0 -0.456036 -0.482947 1.468552 4 6 0 0.907483 -1.136424 -0.099158 5 1 0 0.808482 -1.579070 -1.086899 6 1 0 1.433857 -1.881872 0.491710 7 6 0 -1.425330 -0.156658 -0.422579 8 1 0 -1.362337 -0.421955 -1.462950 9 6 0 1.769030 0.137818 -0.191651 10 1 0 2.670870 -0.066341 -0.590949 11 6 0 1.539384 1.378639 0.155666 12 1 0 2.290926 2.117238 0.013645 13 1 0 0.619172 1.742097 0.572231 14 6 0 -2.258884 0.771772 -0.005961 15 1 0 -2.904427 1.296861 -0.684885 16 1 0 -2.331795 1.047608 1.029502 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4801944 2.3898699 1.8380657 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7989854924 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) = -231.682449863 A.U. after 13 cycles Convg = 0.6985D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007126166 0.009495577 -0.010053138 2 1 0.000752131 0.000287219 0.000833281 3 1 0.001236652 -0.001387398 0.001073760 4 6 -0.003362946 0.010895347 0.005513688 5 1 0.001602318 0.003429490 -0.002213832 6 1 0.003962612 0.003563929 0.001294485 7 6 0.006883809 -0.007210324 0.009948454 8 1 -0.001678302 0.001320858 -0.000954353 9 6 -0.049925637 -0.013034304 0.015529040 10 1 0.058397739 -0.013488553 -0.023133495 11 6 -0.015971573 0.004065400 0.006083550 12 1 0.006578300 0.005580796 -0.001152959 13 1 -0.000557463 -0.004211285 -0.000308732 14 6 -0.000924422 0.000753528 -0.003312378 15 1 0.000104677 0.000053467 0.000366843 16 1 0.000028270 -0.000113746 0.000485786 ------------------------------------------------------------------- Cartesian Forces: Max 0.058397739 RMS 0.012996658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064243005 RMS 0.008940077 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 7.30D-01 RLast= 6.43D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.01505 0.03196 0.03196 Eigenvalues --- 0.03202 0.03204 0.04011 0.04608 0.05064 Eigenvalues --- 0.05312 0.05639 0.06105 0.07314 0.09069 Eigenvalues --- 0.09165 0.11982 0.12727 0.13895 0.15355 Eigenvalues --- 0.15995 0.16000 0.16000 0.16043 0.16090 Eigenvalues --- 0.18163 0.21488 0.22014 0.22596 0.25537 Eigenvalues --- 0.28441 0.33180 0.35073 0.35303 0.35519 Eigenvalues --- 0.36388 0.36603 0.36828 0.37210 0.42528 Eigenvalues --- 0.62913 0.634801000.000001000.000001000.00000 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=-3.24751808D-02. Quartic linear search produced a step of -0.11357. Iteration 1 RMS(Cart)= 0.22408972 RMS(Int)= 0.02159698 Iteration 2 RMS(Cart)= 0.03020972 RMS(Int)= 0.00066608 Iteration 3 RMS(Cart)= 0.00038927 RMS(Int)= 0.00060745 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00060745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05485 -0.00047 0.00333 -0.02859 -0.02526 2.02959 R2 2.04653 0.00035 -0.00080 0.00564 0.00484 2.05137 R3 2.91389 0.00049 0.00487 -0.02880 -0.02393 2.88997 R4 2.90033 -0.00937 -0.00281 -0.08507 -0.08788 2.81245 R5 2.05396 0.00048 0.00197 -0.01101 -0.00904 2.04491 R6 2.05441 0.00011 0.00245 -0.01457 -0.01211 2.04230 R7 2.91196 -0.01800 0.02712 -0.27442 -0.24730 2.66466 R8 2.03242 0.00043 -0.00056 0.00372 0.00315 2.03557 R9 2.48581 0.00029 -0.00113 0.00638 0.00524 2.49105 R10 1.90331 0.06424 0.05079 0.28552 0.33631 2.23962 R11 2.47331 0.00807 0.00035 0.00396 0.00431 2.47761 R12 2.00926 0.00869 0.02176 -0.11002 -0.08826 1.92100 R13 2.02864 -0.00110 -0.00218 0.01014 0.00796 2.03660 R14 2.02948 -0.00027 0.00010 -0.00106 -0.00096 2.02852 R15 2.02966 0.00043 -0.00012 0.00158 0.00146 2.03113 A1 1.88876 -0.00007 -0.00006 -0.00044 -0.00061 1.88815 A2 1.89126 -0.00078 0.00156 -0.00891 -0.00745 1.88381 A3 1.88475 -0.00039 -0.00283 0.01307 0.01025 1.89500 A4 1.93621 -0.00199 0.00309 -0.02176 -0.01871 1.91750 A5 1.90613 0.00055 -0.00130 0.00711 0.00587 1.91200 A6 1.95482 0.00263 -0.00069 0.01137 0.01070 1.96553 A7 1.89128 0.00209 -0.00728 0.05752 0.04838 1.93966 A8 1.88374 0.00319 -0.00876 0.06976 0.05901 1.94274 A9 2.02961 -0.00102 0.01413 -0.09936 -0.08494 1.94467 A10 1.83254 0.00128 -0.00112 0.01945 0.01599 1.84853 A11 1.91043 -0.00204 0.00014 -0.01203 -0.01101 1.89942 A12 1.90597 -0.00318 0.00083 -0.02262 -0.02066 1.88531 A13 2.00020 0.00123 -0.00222 0.01670 0.01448 2.01467 A14 2.16789 0.00220 -0.00324 0.02182 0.01858 2.18647 A15 2.11482 -0.00343 0.00544 -0.03842 -0.03298 2.08184 A16 1.93564 0.01052 -0.00958 0.10015 0.09057 2.02620 A17 2.30491 -0.02028 0.02403 -0.21693 -0.19290 2.11201 A18 2.04259 0.00975 -0.01445 0.11677 0.10232 2.14491 A19 2.09336 0.00206 -0.00126 0.01947 0.01821 2.11157 A20 2.18262 -0.00519 0.00611 -0.05637 -0.05027 2.13235 A21 2.00704 0.00313 -0.00486 0.03702 0.03215 2.03919 A22 2.12440 0.00050 -0.00108 0.00765 0.00657 2.13098 A23 2.12894 -0.00048 0.00106 -0.00737 -0.00631 2.12263 A24 2.02984 -0.00003 0.00002 -0.00028 -0.00026 2.02958 D1 1.11700 0.00270 -0.00531 0.04845 0.04417 1.16117 D2 -0.85875 -0.00142 0.00273 -0.03749 -0.03601 -0.89475 D3 -3.00646 0.00095 -0.00095 0.00689 0.00602 -3.00044 D4 -3.09510 0.00097 -0.00247 0.02962 0.02829 -3.06682 D5 1.21234 -0.00315 0.00557 -0.05632 -0.05189 1.16044 D6 -0.93537 -0.00078 0.00190 -0.01194 -0.00987 -0.94524 D7 -0.96024 0.00210 -0.00241 0.03119 0.02985 -0.93039 D8 -2.93599 -0.00202 0.00563 -0.05476 -0.05033 -2.98632 D9 1.19949 0.00035 0.00196 -0.01037 -0.00831 1.19118 D10 -1.32416 -0.00003 -0.00139 0.00575 0.00432 -1.31984 D11 1.79232 -0.00004 -0.00180 0.00940 0.00759 1.79991 D12 2.90883 -0.00003 0.00088 -0.00496 -0.00408 2.90475 D13 -0.25787 -0.00004 0.00047 -0.00131 -0.00080 -0.25868 D14 0.75692 0.00033 -0.00167 0.00999 0.00832 0.76523 D15 -2.40979 0.00032 -0.00208 0.01364 0.01160 -2.39820 D16 3.13910 0.00012 -0.00041 0.00181 0.00155 3.14065 D17 0.00863 0.00019 -0.00036 0.00228 0.00207 0.01070 D18 -0.99429 0.00049 0.00084 -0.00495 -0.00346 -0.99774 D19 2.15843 0.00057 0.00090 -0.00447 -0.00294 2.15549 D20 1.00301 -0.00083 0.00003 -0.00066 -0.00141 1.00160 D21 -2.12746 -0.00075 0.00009 -0.00019 -0.00090 -2.12835 D22 -3.11475 -0.00009 0.00017 -0.00334 -0.00314 -3.11789 D23 0.02775 -0.00013 0.00010 -0.00352 -0.00339 0.02437 D24 0.00016 -0.00003 -0.00041 0.00137 0.00094 0.00109 D25 -3.14053 -0.00007 -0.00048 0.00119 0.00069 -3.13984 D26 3.12698 -0.00007 0.00003 -0.00084 -0.00082 3.12616 D27 -0.03549 0.00021 -0.00076 0.00692 0.00615 -0.02934 D28 -0.00294 0.00002 0.00005 -0.00009 -0.00004 -0.00298 D29 3.11777 0.00030 -0.00074 0.00767 0.00693 3.12471 Item Value Threshold Converged? Maximum Force 0.064243 0.000450 NO RMS Force 0.008940 0.000300 NO Maximum Displacement 1.003644 0.001800 NO RMS Displacement 0.243429 0.001200 NO Predicted change in Energy=-2.123277D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.828300 -1.050585 0.692404 2 1 0 -1.308409 -1.992931 0.879452 3 1 0 -0.741025 -0.521613 1.636312 4 6 0 0.563289 -1.335355 0.125692 5 1 0 0.499879 -1.795963 -0.851451 6 1 0 1.105394 -2.033372 0.747693 7 6 0 -1.677117 -0.263448 -0.242966 8 1 0 -1.644545 -0.577494 -1.272833 9 6 0 1.329202 -0.155802 0.023949 10 1 0 2.426259 -0.282120 -0.406295 11 6 0 0.841375 1.001005 0.401832 12 1 0 1.398572 1.849047 0.340741 13 1 0 -0.163457 1.105050 0.777289 14 6 0 -2.457040 0.742426 0.099977 15 1 0 -3.065414 1.262150 -0.615606 16 1 0 -2.517296 1.087730 1.116040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074014 0.000000 3 H 1.085537 1.749154 0.000000 4 C 1.529306 2.122219 2.155316 0.000000 5 H 2.168672 2.510922 3.058231 1.082122 0.000000 6 H 2.169816 2.417735 2.546434 1.080737 1.726347 7 C 1.488285 2.094487 2.115326 2.510838 2.730964 8 H 2.179961 2.597842 3.046736 2.721168 2.502156 9 C 2.429462 3.326247 2.649410 1.410078 2.035738 10 H 3.519919 4.304388 3.776412 2.205214 2.490145 11 C 2.661065 3.716630 2.519186 2.369001 3.083888 12 H 3.672941 4.730618 3.446217 3.299146 3.938917 13 H 2.257428 3.304366 1.928091 2.628367 3.392445 14 C 2.493723 3.067427 2.627323 3.666091 4.011484 15 H 3.473372 3.989714 3.695366 4.523720 4.703083 16 H 2.757637 3.317808 2.452713 4.042540 4.614114 6 7 8 9 10 6 H 0.000000 7 C 3.443313 0.000000 8 H 3.710024 1.077178 0.000000 9 C 2.024640 3.020063 3.271489 0.000000 10 H 2.478559 4.106667 4.172479 1.185158 0.000000 11 C 3.065415 2.890918 3.387619 1.311096 2.193476 12 H 3.914683 3.776667 4.213346 2.030908 2.481144 13 H 3.385343 2.281419 3.037693 2.094110 3.167292 14 C 4.562404 1.318208 2.070493 3.892072 5.015239 15 H 5.487685 2.096111 2.415596 4.661788 5.708507 16 H 4.795919 2.092482 3.039963 4.187431 5.350955 11 12 13 14 15 11 C 0.000000 12 H 1.016551 0.000000 13 H 1.077720 1.784389 0.000000 14 C 3.322277 4.018498 2.418837 0.000000 15 H 4.045538 4.602849 3.222762 1.073448 0.000000 16 H 3.434863 4.063830 2.378152 1.074825 1.824679 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 -0.257231 -0.941585 0.506102 2 1 0 -0.537011 -1.959811 0.702176 3 1 0 -0.253084 -0.403834 1.449075 4 6 0 1.148890 -0.947026 -0.095203 5 1 0 1.153813 -1.413114 -1.071793 6 1 0 1.833257 -1.522905 0.511425 7 6 0 -1.267447 -0.339582 -0.406065 8 1 0 -1.198705 -0.643145 -1.437295 9 6 0 1.663988 0.360370 -0.212311 10 1 0 2.753513 0.452359 -0.669555 11 6 0 0.966666 1.398799 0.180603 12 1 0 1.343703 2.340070 0.108302 13 1 0 -0.029420 1.303078 0.580765 14 6 0 -2.222062 0.493115 -0.041374 15 1 0 -2.938443 0.880930 -0.740436 16 1 0 -2.324446 0.821824 0.976820 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0953421 2.7414212 2.1216796 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9581140779 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) = -231.659890081 A.U. after 13 cycles Convg = 0.5065D-08 -V/T = 2.0000 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001717686 -0.011927442 0.008084009 2 1 -0.005609300 -0.007992553 0.003230225 3 1 -0.000938295 -0.007160893 0.000922437 4 6 -0.021256469 -0.049175717 0.001131634 5 1 -0.006135468 -0.006078401 -0.003091604 6 1 -0.003721320 -0.008098499 0.005043910 7 6 -0.016017315 0.005484283 -0.010903105 8 1 -0.000173481 0.000206317 -0.000093885 9 6 0.077514791 0.044343347 -0.021968591 10 1 -0.053140193 0.012281516 0.021142951 11 6 -0.009790960 -0.015586344 0.004785030 12 1 0.026731489 0.043728274 -0.002661863 13 1 0.017474467 0.004633621 -0.004477070 14 6 -0.002915829 -0.004681255 -0.001876984 15 1 0.000261632 -0.000515224 0.000104187 16 1 -0.000566062 0.000538970 0.000628718 ------------------------------------------------------------------- Cartesian Forces: Max 0.077514791 RMS 0.019943800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.106947097 RMS 0.023451477 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 8 7 Trust test=-1.06D+00 RLast= 5.27D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00230 0.00230 0.01467 0.03196 0.03196 Eigenvalues --- 0.03202 0.03203 0.03965 0.04584 0.05325 Eigenvalues --- 0.05379 0.05636 0.05948 0.08451 0.09163 Eigenvalues --- 0.11474 0.12774 0.13496 0.15053 0.15919 Eigenvalues --- 0.15999 0.16000 0.16002 0.16056 0.18039 Eigenvalues --- 0.20891 0.21334 0.22115 0.22793 0.28021 Eigenvalues --- 0.31522 0.35066 0.35220 0.35517 0.36382 Eigenvalues --- 0.36596 0.36821 0.36870 0.42517 0.51366 Eigenvalues --- 0.62910 0.635101000.000001000.000001000.00000 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=-1.25560392D-02. Quartic linear search produced a step of -0.67774. Iteration 1 RMS(Cart)= 0.26093619 RMS(Int)= 0.01291747 Iteration 2 RMS(Cart)= 0.04195411 RMS(Int)= 0.00062642 Iteration 3 RMS(Cart)= 0.00075132 RMS(Int)= 0.00052942 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00052942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02959 0.01008 0.01712 0.00495 0.02207 2.05167 R2 2.05137 -0.00276 -0.00328 -0.00108 -0.00436 2.04701 R3 2.88997 0.02037 0.01622 0.02046 0.03667 2.92664 R4 2.81245 0.01925 0.05956 -0.04186 0.01770 2.83015 R5 2.04491 0.00574 0.00613 0.00323 0.00935 2.05427 R6 2.04230 0.00627 0.00821 0.00271 0.01092 2.05322 R7 2.66466 0.10695 0.16761 0.03486 0.20247 2.86713 R8 2.03557 0.00002 -0.00214 0.00110 -0.00103 2.03454 R9 2.49105 -0.00195 -0.00355 0.00023 -0.00333 2.48773 R10 2.23962 -0.05817 -0.22793 0.16779 -0.06014 2.17948 R11 2.47761 0.01544 -0.00292 0.01645 0.01353 2.49114 R12 1.92100 0.05129 0.05982 0.07167 0.13148 2.05249 R13 2.03660 -0.01741 -0.00539 -0.01449 -0.01988 2.01671 R14 2.02852 -0.00047 0.00065 -0.00077 -0.00012 2.02840 R15 2.03113 0.00080 -0.00099 0.00142 0.00043 2.03155 A1 1.88815 -0.00058 0.00041 -0.02070 -0.01998 1.86818 A2 1.88381 -0.00512 0.00505 -0.03416 -0.02883 1.85498 A3 1.89500 -0.00857 -0.00695 -0.01642 -0.02297 1.87203 A4 1.91750 -0.00187 0.01268 -0.00211 0.00939 1.92689 A5 1.91200 0.00178 -0.00398 0.03383 0.02893 1.94093 A6 1.96553 0.01368 -0.00725 0.03600 0.02809 1.99361 A7 1.93966 -0.02749 -0.03279 -0.01046 -0.04227 1.89739 A8 1.94274 -0.02352 -0.03999 0.00489 -0.03328 1.90947 A9 1.94467 0.07740 0.05757 0.08475 0.14267 2.08735 A10 1.84853 0.01087 -0.01084 0.02149 0.01047 1.85900 A11 1.89942 -0.01802 0.00747 -0.04172 -0.03491 1.86451 A12 1.88531 -0.02292 0.01400 -0.06511 -0.05188 1.83342 A13 2.01467 -0.00144 -0.00981 0.00802 -0.00185 2.01282 A14 2.18647 0.00348 -0.01259 0.01582 0.00318 2.18965 A15 2.08184 -0.00207 0.02235 -0.02417 -0.00187 2.07997 A16 2.02620 -0.03118 -0.06138 -0.00587 -0.06726 1.95894 A17 2.11201 0.07604 0.13074 0.01755 0.14827 2.26029 A18 2.14491 -0.04487 -0.06935 -0.01178 -0.08114 2.06377 A19 2.11157 -0.00227 -0.01234 0.00763 -0.00472 2.10685 A20 2.13235 0.00783 0.03407 -0.01425 0.01981 2.15216 A21 2.03919 -0.00555 -0.02179 0.00679 -0.01501 2.02418 A22 2.13098 -0.00083 -0.00445 0.00350 -0.00095 2.13002 A23 2.12263 0.00100 0.00428 -0.00257 0.00171 2.12434 A24 2.02958 -0.00017 0.00017 -0.00093 -0.00076 2.02882 D1 1.16117 -0.00830 -0.02994 0.05022 0.01974 1.18091 D2 -0.89475 0.01095 0.02440 0.02694 0.05207 -0.84268 D3 -3.00044 0.00323 -0.00408 0.04843 0.04406 -2.95638 D4 -3.06682 -0.01300 -0.01917 0.00445 -0.01536 -3.08218 D5 1.16044 0.00624 0.03517 -0.01883 0.01697 1.17742 D6 -0.94524 -0.00148 0.00669 0.00266 0.00896 -0.93628 D7 -0.93039 -0.00260 -0.02023 0.07135 0.05079 -0.87961 D8 -2.98632 0.01665 0.03411 0.04808 0.08312 -2.90320 D9 1.19118 0.00893 0.00563 0.06956 0.07511 1.26629 D10 -1.31984 -0.00113 -0.00292 -0.00709 -0.01005 -1.32990 D11 1.79991 -0.00324 -0.00515 -0.02515 -0.03036 1.76955 D12 2.90475 0.00354 0.00277 0.00811 0.01134 2.91609 D13 -0.25868 0.00142 0.00054 -0.00994 -0.00897 -0.26764 D14 0.76523 -0.00475 -0.00564 -0.03835 -0.04437 0.72086 D15 -2.39820 -0.00686 -0.00786 -0.05640 -0.06468 -2.46287 D16 3.14065 0.00163 -0.00105 0.00554 0.00388 -3.13865 D17 0.01070 0.00331 -0.00140 0.01557 0.01363 0.02433 D18 -0.99774 0.00564 0.00234 0.01959 0.02096 -0.97678 D19 2.15549 0.00732 0.00199 0.02962 0.03072 2.18621 D20 1.00160 -0.00284 0.00096 -0.01067 -0.00825 0.99335 D21 -2.12835 -0.00116 0.00061 -0.00064 0.00151 -2.12685 D22 -3.11789 0.00122 0.00213 0.00837 0.01047 -3.10742 D23 0.02437 0.00093 0.00230 0.00698 0.00925 0.03361 D24 0.00109 -0.00096 -0.00063 -0.00993 -0.01054 -0.00945 D25 -3.13984 -0.00125 -0.00047 -0.01133 -0.01177 3.13158 D26 3.12616 -0.00065 0.00056 -0.00476 -0.00415 3.12201 D27 -0.02934 -0.00005 -0.00417 0.01059 0.00648 -0.02286 D28 -0.00298 0.00097 0.00002 0.00591 0.00588 0.00290 D29 3.12471 0.00158 -0.00470 0.02126 0.01650 3.14121 Item Value Threshold Converged? Maximum Force 0.106947 0.000450 NO RMS Force 0.023451 0.000300 NO Maximum Displacement 1.239749 0.001800 NO RMS Displacement 0.295405 0.001200 NO Predicted change in Energy=-1.465626D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934914 -1.060404 0.676617 2 1 0 -1.353262 -2.052318 0.817419 3 1 0 -0.907706 -0.586266 1.650189 4 6 0 0.501761 -1.267699 0.136706 5 1 0 0.441004 -1.688238 -0.863884 6 1 0 1.015301 -2.002952 0.750059 7 6 0 -1.842888 -0.323962 -0.259440 8 1 0 -1.757529 -0.600287 -1.296499 9 6 0 1.451068 -0.086654 0.059888 10 1 0 2.482695 -0.382575 -0.362423 11 6 0 1.260250 1.167366 0.418798 12 1 0 2.054619 1.900879 0.315773 13 1 0 0.339073 1.528933 0.818317 14 6 0 -2.738929 0.573423 0.093894 15 1 0 -3.383858 1.046661 -0.621834 16 1 0 -2.865317 0.872819 1.118650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085696 0.000000 3 H 1.083231 1.743942 0.000000 4 C 1.548713 2.126055 2.177517 0.000000 5 H 2.158812 2.485705 3.058419 1.087072 0.000000 6 H 2.167286 2.370035 2.552487 1.086518 1.741744 7 C 1.497653 2.094415 2.142440 2.558310 2.728144 8 H 2.186684 2.596243 3.066817 2.757519 2.490852 9 C 2.649802 3.507414 2.888335 1.517219 2.106812 10 H 3.635809 4.346796 3.948027 2.226359 2.474817 11 C 3.138180 4.166019 3.048210 2.566014 3.235880 12 H 4.223353 5.243384 4.091690 3.533175 4.108176 13 H 2.889254 3.960980 2.592399 2.883091 3.631857 14 C 2.502684 3.055827 2.668391 3.727417 4.018013 15 H 3.481812 3.974725 3.736290 4.585813 4.708273 16 H 2.767526 3.306581 2.498741 4.108923 4.628306 6 7 8 9 10 6 H 0.000000 7 C 3.465160 0.000000 8 H 3.720813 1.076630 0.000000 9 C 2.082889 3.317895 3.521179 0.000000 10 H 2.452852 4.327206 4.347344 1.153331 0.000000 11 C 3.196976 3.509064 3.895361 1.318254 2.122969 12 H 4.063088 4.524527 4.836086 2.092854 2.420199 13 H 3.596687 3.058714 3.660842 2.102824 3.105339 14 C 4.600272 1.316448 2.067349 4.241807 5.327994 15 H 5.525832 2.093925 2.410924 5.012549 6.043712 16 H 4.844080 2.092075 3.038121 4.546729 5.689537 11 12 13 14 15 11 C 0.000000 12 H 1.086130 0.000000 13 H 1.067199 1.825923 0.000000 14 C 4.056077 4.978903 3.303314 0.000000 15 H 4.760800 5.584427 4.020800 1.073384 0.000000 16 H 4.194860 5.089921 3.284631 1.075052 1.824387 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 -0.534750 -0.880246 0.507755 2 1 0 -0.951768 -1.868819 0.673750 3 1 0 -0.470221 -0.396496 1.474819 4 6 0 0.880485 -1.099365 -0.081828 5 1 0 0.781667 -1.529641 -1.075218 6 1 0 1.412962 -1.830718 0.519928 7 6 0 -1.473125 -0.149177 -0.402165 8 1 0 -1.426659 -0.436266 -1.438772 9 6 0 1.831208 0.076596 -0.205089 10 1 0 2.845578 -0.228154 -0.661547 11 6 0 1.658711 1.334992 0.147724 12 1 0 2.451812 2.063877 0.008457 13 1 0 0.754159 1.704661 0.576726 14 6 0 -2.352039 0.755703 -0.025685 15 1 0 -3.020615 1.224617 -0.722304 16 1 0 -2.439859 1.065922 0.999883 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8589761 2.2107502 1.7661345 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3694873456 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) = -231.683885358 A.U. after 13 cycles Convg = 0.4343D-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 0.008283223 -0.002601709 0.004365683 2 1 0.000146509 -0.002054552 0.001538867 3 1 -0.000113004 0.001248486 0.000183135 4 6 0.005427991 0.002514146 -0.002319132 5 1 -0.001058228 -0.002416623 0.000339956 6 1 -0.003967676 -0.003458852 0.000446407 7 6 -0.002749728 0.005811618 -0.006026935 8 1 0.000436307 -0.000053576 -0.000414069 9 6 0.033542571 -0.005226044 -0.014097767 10 1 -0.039180763 0.011931546 0.015768265 11 6 0.009564296 0.000070633 -0.002697804 12 1 -0.006744612 -0.006075677 0.000899092 13 1 -0.004697154 -0.000274433 0.000681513 14 6 0.000858788 0.000734372 0.001470367 15 1 0.000136550 -0.000634633 -0.000097484 16 1 0.000114929 0.000485298 -0.000040094 ------------------------------------------------------------------- Cartesian Forces: Max 0.039180763 RMS 0.008830360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043881491 RMS 0.006495384 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 8 7 9 Trust test= 9.79D-02 RLast= 3.69D-01 DXMaxT set to 1.50D-01 Maximum step size ( 0.150) exceeded in linear search. -- Step size scaled by 0.829 Quartic linear search produced a step of -0.40611. Iteration 1 RMS(Cart)= 0.03951963 RMS(Int)= 0.00034858 Iteration 2 RMS(Cart)= 0.00060476 RMS(Int)= 0.00013100 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00013100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05167 0.00202 0.00129 0.00000 0.00129 2.05296 R2 2.04701 0.00071 -0.00020 0.00000 -0.00020 2.04681 R3 2.92664 -0.00586 -0.00518 0.00000 -0.00518 2.92147 R4 2.83015 0.00704 0.02850 0.00000 0.02850 2.85865 R5 2.05427 0.00068 -0.00013 0.00000 -0.00013 2.05414 R6 2.05322 0.00072 0.00048 0.00000 0.00048 2.05370 R7 2.86713 -0.00440 0.01821 0.00000 0.01821 2.88534 R8 2.03454 0.00045 -0.00086 0.00000 -0.00086 2.03368 R9 2.48773 0.00000 -0.00078 0.00000 -0.00078 2.48695 R10 2.17948 -0.04388 -0.11215 0.00000 -0.11215 2.06733 R11 2.49114 -0.00601 -0.00724 0.00000 -0.00724 2.48390 R12 2.05249 -0.00912 -0.01755 0.00000 -0.01755 2.03493 R13 2.01671 0.00422 0.00484 0.00000 0.00484 2.02156 R14 2.02840 -0.00030 0.00044 0.00000 0.00044 2.02884 R15 2.03155 0.00008 -0.00077 0.00000 -0.00077 2.03079 A1 1.86818 -0.00071 0.00836 0.00000 0.00846 1.87664 A2 1.85498 0.00135 0.01473 0.00000 0.01474 1.86972 A3 1.87203 0.00323 0.00516 0.00000 0.00500 1.87704 A4 1.92689 0.00126 0.00379 0.00000 0.00418 1.93106 A5 1.94093 0.00029 -0.01413 0.00000 -0.01400 1.92692 A6 1.99361 -0.00505 -0.01575 0.00000 -0.01565 1.97797 A7 1.89739 0.00444 -0.00248 0.00000 -0.00262 1.89477 A8 1.90947 0.00082 -0.01045 0.00000 -0.01067 1.89879 A9 2.08735 -0.01811 -0.02345 0.00000 -0.02356 2.06379 A10 1.85900 -0.00258 -0.01075 0.00000 -0.01026 1.84874 A11 1.86451 0.00661 0.01865 0.00000 0.01884 1.88335 A12 1.83342 0.01014 0.02946 0.00000 0.02966 1.86309 A13 2.01282 0.00041 -0.00513 0.00000 -0.00512 2.00770 A14 2.18965 -0.00137 -0.00883 0.00000 -0.00883 2.18082 A15 2.07997 0.00097 0.01415 0.00000 0.01416 2.09413 A16 1.95894 0.00471 -0.00947 0.00000 -0.00946 1.94948 A17 2.26029 -0.00806 0.01812 0.00000 0.01813 2.27841 A18 2.06377 0.00336 -0.00860 0.00000 -0.00860 2.05517 A19 2.10685 0.00154 -0.00548 0.00000 -0.00547 2.10138 A20 2.15216 -0.00283 0.01237 0.00000 0.01238 2.16454 A21 2.02418 0.00130 -0.00696 0.00000 -0.00695 2.01723 A22 2.13002 -0.00079 -0.00228 0.00000 -0.00228 2.12774 A23 2.12434 0.00063 0.00187 0.00000 0.00187 2.12621 A24 2.02882 0.00016 0.00041 0.00000 0.00041 2.02923 D1 1.18091 0.00034 -0.02596 0.00000 -0.02584 1.15507 D2 -0.84268 0.00050 -0.00652 0.00000 -0.00650 -0.84918 D3 -2.95638 -0.00051 -0.02034 0.00000 -0.02023 -2.97661 D4 -3.08218 0.00088 -0.00525 0.00000 -0.00527 -3.08745 D5 1.17742 0.00104 0.01418 0.00000 0.01407 1.19148 D6 -0.93628 0.00003 0.00037 0.00000 0.00034 -0.93595 D7 -0.87961 -0.00168 -0.03275 0.00000 -0.03274 -0.91234 D8 -2.90320 -0.00151 -0.01332 0.00000 -0.01340 -2.91659 D9 1.26629 -0.00253 -0.02713 0.00000 -0.02713 1.23916 D10 -1.32990 0.00030 0.00233 0.00000 0.00233 -1.32756 D11 1.76955 0.00071 0.00925 0.00000 0.00929 1.77885 D12 2.91609 -0.00091 -0.00295 0.00000 -0.00313 2.91297 D13 -0.26764 -0.00050 0.00397 0.00000 0.00383 -0.26381 D14 0.72086 0.00118 0.01464 0.00000 0.01475 0.73562 D15 -2.46287 0.00159 0.02156 0.00000 0.02171 -2.44116 D16 -3.13865 -0.00051 -0.00221 0.00000 -0.00215 -3.14081 D17 0.02433 -0.00080 -0.00638 0.00000 -0.00632 0.01801 D18 -0.97678 -0.00207 -0.00711 0.00000 -0.00682 -0.98360 D19 2.18621 -0.00236 -0.01128 0.00000 -0.01099 2.17522 D20 0.99335 0.00228 0.00392 0.00000 0.00357 0.99692 D21 -2.12685 0.00199 -0.00025 0.00000 -0.00059 -2.12744 D22 -3.10742 0.00010 -0.00298 0.00000 -0.00295 -3.11036 D23 0.03361 0.00017 -0.00238 0.00000 -0.00235 0.03126 D24 -0.00945 0.00051 0.00390 0.00000 0.00387 -0.00558 D25 3.13158 0.00058 0.00450 0.00000 0.00447 3.13605 D26 3.12201 0.00016 0.00202 0.00000 0.00202 3.12403 D27 -0.02286 -0.00052 -0.00513 0.00000 -0.00513 -0.02799 D28 0.00290 -0.00014 -0.00237 0.00000 -0.00237 0.00053 D29 3.14121 -0.00083 -0.00952 0.00000 -0.00952 3.13169 Item Value Threshold Converged? Maximum Force 0.043881 0.000450 NO RMS Force 0.006495 0.000300 NO Maximum Displacement 0.131001 0.001800 NO RMS Displacement 0.039802 0.001200 NO Predicted change in Energy=-3.161662D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.925337 -1.089200 0.681027 2 1 0 -1.358352 -2.076421 0.815622 3 1 0 -0.901409 -0.608522 1.651358 4 6 0 0.507724 -1.290897 0.137257 5 1 0 0.442558 -1.723486 -0.857831 6 1 0 1.014327 -2.030661 0.751406 7 6 0 -1.822785 -0.322717 -0.265257 8 1 0 -1.733253 -0.598615 -1.301605 9 6 0 1.429544 -0.076067 0.061631 10 1 0 2.413372 -0.339152 -0.337951 11 6 0 1.224272 1.175126 0.408162 12 1 0 2.006534 1.906745 0.296873 13 1 0 0.299842 1.543463 0.800776 14 6 0 -2.694872 0.593292 0.098530 15 1 0 -3.328343 1.088172 -0.613131 16 1 0 -2.812454 0.887664 1.125362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086380 0.000000 3 H 1.083128 1.749851 0.000000 4 C 1.545973 2.135291 2.178025 0.000000 5 H 2.154424 2.483604 3.057028 1.087005 0.000000 6 H 2.157220 2.373989 2.549988 1.086773 1.735200 7 C 1.512734 2.111747 2.145700 2.555517 2.728568 8 H 2.196413 2.609044 3.067907 2.751646 2.489262 9 C 2.637339 3.513159 2.871251 1.526854 2.129212 10 H 3.570416 4.309842 3.875266 2.182461 2.463892 11 C 3.134079 4.172353 3.040634 2.582267 3.258185 12 H 4.209410 5.239959 4.076436 3.535085 4.118002 13 H 2.906255 3.981631 2.607208 2.918402 3.666647 14 C 2.510247 3.070485 2.659350 3.715951 4.015665 15 H 3.491451 3.992098 3.727826 4.575856 4.710095 16 H 2.768869 3.316044 2.483412 4.092196 4.620202 6 7 8 9 10 6 H 0.000000 7 C 3.464085 0.000000 8 H 3.716827 1.076176 0.000000 9 C 2.113914 3.278009 3.483497 0.000000 10 H 2.450557 4.236813 4.265027 1.093982 0.000000 11 C 3.230939 3.461443 3.849210 1.314422 2.064869 12 H 4.085859 4.466562 4.776816 2.078413 2.369087 13 H 3.645173 3.020695 3.625187 2.108421 3.050893 14 C 4.590157 1.316036 2.075027 4.178542 5.210963 15 H 5.517958 2.092445 2.421479 4.944517 5.922860 16 H 4.827082 2.092436 3.043661 4.478265 5.563778 11 12 13 14 15 11 C 0.000000 12 H 1.076841 0.000000 13 H 1.069761 1.816230 0.000000 14 C 3.974179 4.885460 3.219361 0.000000 15 H 4.666573 5.473489 3.920478 1.073616 0.000000 16 H 4.110009 4.994754 3.197158 1.074646 1.824473 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 -0.522862 -0.914836 0.504697 2 1 0 -0.949405 -1.902396 0.656380 3 1 0 -0.465121 -0.432338 1.472699 4 6 0 0.890238 -1.115581 -0.089344 5 1 0 0.790336 -1.550091 -1.080707 6 1 0 1.419421 -1.853520 0.507721 7 6 0 -1.454495 -0.151322 -0.410437 8 1 0 -1.401487 -0.429007 -1.448818 9 6 0 1.807049 0.100364 -0.199892 10 1 0 2.776416 -0.162116 -0.633745 11 6 0 1.612446 1.351912 0.151478 12 1 0 2.389209 2.084391 0.011120 13 1 0 0.702041 1.719711 0.576066 14 6 0 -2.314397 0.764167 -0.017501 15 1 0 -2.973486 1.256869 -0.707064 16 1 0 -2.395801 1.060269 1.012334 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6990424 2.2794351 1.7942662 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8983561888 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) = -231.687753908 A.U. after 11 cycles Convg = 0.7007D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001676808 0.002402637 -0.001848522 2 1 0.000374944 -0.001088028 0.001246180 3 1 0.000473011 0.000178025 0.000520698 4 6 0.002026116 0.006292295 0.001018414 5 1 0.000139262 0.000000847 -0.000634494 6 1 -0.000684030 -0.000499233 0.000702621 7 6 0.001663682 0.000479869 0.000787509 8 1 -0.000456991 0.000482750 -0.000620212 9 6 0.009151278 -0.010446109 -0.006052655 10 1 -0.009557600 0.003185682 0.003842390 11 6 -0.000627535 0.001827244 0.000830344 12 1 -0.001502398 -0.001559715 0.000188788 13 1 -0.003051901 -0.001869584 0.000233945 14 6 0.000168398 0.000726810 -0.000479064 15 1 0.000114929 -0.000354546 0.000090420 16 1 0.000092029 0.000241060 0.000173637 ------------------------------------------------------------------- Cartesian Forces: Max 0.010446109 RMS 0.003010474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013336489 RMS 0.003299233 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 8 7 9 10 Eigenvalues --- 0.00230 0.00244 0.01488 0.03195 0.03196 Eigenvalues --- 0.03202 0.03213 0.04075 0.04611 0.04924 Eigenvalues --- 0.05286 0.05636 0.06158 0.07943 0.09261 Eigenvalues --- 0.12843 0.13049 0.14219 0.14988 0.15822 Eigenvalues --- 0.16000 0.16001 0.16027 0.16314 0.17992 Eigenvalues --- 0.21180 0.22064 0.22341 0.27452 0.29898 Eigenvalues --- 0.34300 0.35073 0.35520 0.36127 0.36380 Eigenvalues --- 0.36592 0.36815 0.36939 0.42585 0.55669 Eigenvalues --- 0.62975 0.647291000.000001000.000001000.00000 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=-2.13564755D-03. Quartic linear search produced a step of 0.20613. Iteration 1 RMS(Cart)= 0.05125119 RMS(Int)= 0.00093045 Iteration 2 RMS(Cart)= 0.00138753 RMS(Int)= 0.00002429 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00002427 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05296 0.00099 0.00027 0.00134 0.00161 2.05457 R2 2.04681 0.00056 -0.00004 0.00125 0.00121 2.04802 R3 2.92147 -0.00345 -0.00107 -0.00460 -0.00566 2.91580 R4 2.85865 -0.00011 0.00587 -0.02900 -0.02313 2.83553 R5 2.05414 0.00057 -0.00003 0.00203 0.00200 2.05614 R6 2.05370 0.00042 0.00010 0.00121 0.00131 2.05502 R7 2.88534 -0.01038 0.00375 -0.03479 -0.03104 2.85430 R8 2.03368 0.00044 -0.00018 0.00159 0.00141 2.03509 R9 2.48695 0.00012 -0.00016 0.00070 0.00054 2.48749 R10 2.06733 -0.01076 -0.02312 -0.04016 -0.06328 2.00405 R11 2.48390 -0.00039 -0.00149 0.00461 0.00312 2.48701 R12 2.03493 -0.00217 -0.00362 0.05908 0.05547 2.09040 R13 2.02156 0.00208 0.00100 -0.00040 0.00059 2.02215 R14 2.02884 -0.00029 0.00009 -0.00105 -0.00096 2.02788 R15 2.03079 0.00022 -0.00016 0.00117 0.00101 2.03180 A1 1.87664 -0.00048 0.00174 -0.01036 -0.00866 1.86797 A2 1.86972 0.00057 0.00304 -0.00291 0.00009 1.86981 A3 1.87704 0.00189 0.00103 0.00825 0.00929 1.88633 A4 1.93106 -0.00014 0.00086 -0.00850 -0.00771 1.92336 A5 1.92692 0.00042 -0.00289 0.00752 0.00462 1.93154 A6 1.97797 -0.00211 -0.00323 0.00526 0.00201 1.97998 A7 1.89477 0.00369 -0.00054 0.00686 0.00632 1.90109 A8 1.89879 0.00202 -0.00220 0.00374 0.00156 1.90036 A9 2.06379 -0.01128 -0.00486 -0.01319 -0.01804 2.04575 A10 1.84874 -0.00117 -0.00212 0.00570 0.00349 1.85223 A11 1.88335 0.00296 0.00388 -0.00194 0.00191 1.88526 A12 1.86309 0.00462 0.00611 0.00064 0.00670 1.86979 A13 2.00770 0.00077 -0.00105 0.00650 0.00545 2.01315 A14 2.18082 0.00007 -0.00182 0.00594 0.00412 2.18494 A15 2.09413 -0.00082 0.00292 -0.01253 -0.00961 2.08452 A16 1.94948 0.00728 -0.00195 0.03489 0.03294 1.98242 A17 2.27841 -0.01334 0.00374 -0.05245 -0.04871 2.22970 A18 2.05517 0.00606 -0.00177 0.01753 0.01575 2.07092 A19 2.10138 0.00179 -0.00113 0.01314 0.01201 2.11339 A20 2.16454 -0.00383 0.00255 -0.02638 -0.02383 2.14071 A21 2.01723 0.00203 -0.00143 0.01322 0.01178 2.02901 A22 2.12774 -0.00026 -0.00047 -0.00059 -0.00106 2.12668 A23 2.12621 0.00017 0.00039 0.00038 0.00076 2.12697 A24 2.02923 0.00008 0.00008 0.00022 0.00030 2.02954 D1 1.15507 0.00131 -0.00533 0.03449 0.02915 1.18422 D2 -0.84918 -0.00033 -0.00134 0.02215 0.02080 -0.82838 D3 -2.97661 0.00002 -0.00417 0.02782 0.02362 -2.95299 D4 -3.08745 0.00098 -0.00109 0.01586 0.01479 -3.07266 D5 1.19148 -0.00065 0.00290 0.00351 0.00644 1.19792 D6 -0.93595 -0.00031 0.00007 0.00919 0.00926 -0.92669 D7 -0.91234 -0.00017 -0.00675 0.02313 0.01639 -0.89596 D8 -2.91659 -0.00180 -0.00276 0.01078 0.00803 -2.90856 D9 1.23916 -0.00145 -0.00559 0.01646 0.01085 1.25002 D10 -1.32756 0.00018 0.00048 -0.00193 -0.00145 -1.32901 D11 1.77885 0.00043 0.00192 -0.00488 -0.00298 1.77587 D12 2.91297 -0.00057 -0.00064 0.00161 0.00099 2.91395 D13 -0.26381 -0.00032 0.00079 -0.00134 -0.00054 -0.26435 D14 0.73562 0.00088 0.00304 0.00302 0.00606 0.74167 D15 -2.44116 0.00113 0.00447 0.00007 0.00453 -2.43663 D16 -3.14081 -0.00028 -0.00044 0.00091 0.00044 -3.14037 D17 0.01801 -0.00044 -0.00130 0.00283 0.00150 0.01952 D18 -0.98360 -0.00113 -0.00141 -0.00126 -0.00271 -0.98631 D19 2.17522 -0.00129 -0.00226 0.00065 -0.00165 2.17357 D20 0.99692 0.00114 0.00074 0.00470 0.00550 1.00242 D21 -2.12744 0.00097 -0.00012 0.00661 0.00656 -2.12088 D22 -3.11036 0.00001 -0.00061 0.00492 0.00430 -3.10606 D23 0.03126 0.00004 -0.00048 0.00403 0.00354 0.03480 D24 -0.00558 0.00030 0.00080 0.00221 0.00301 -0.00257 D25 3.13605 0.00033 0.00092 0.00132 0.00225 3.13830 D26 3.12403 0.00008 0.00042 -0.00048 -0.00006 3.12397 D27 -0.02799 -0.00022 -0.00106 -0.00297 -0.00402 -0.03201 D28 0.00053 -0.00008 -0.00049 0.00145 0.00095 0.00148 D29 3.13169 -0.00038 -0.00196 -0.00104 -0.00301 3.12869 Item Value Threshold Converged? Maximum Force 0.013336 0.000450 NO RMS Force 0.003299 0.000300 NO Maximum Displacement 0.207573 0.001800 NO RMS Displacement 0.052082 0.001200 NO Predicted change in Energy=-1.204274D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905508 -1.073428 0.679749 2 1 0 -1.344648 -2.053929 0.846621 3 1 0 -0.857883 -0.578935 1.642951 4 6 0 0.516869 -1.300608 0.126568 5 1 0 0.443355 -1.733071 -0.869149 6 1 0 1.019396 -2.043111 0.741989 7 6 0 -1.797917 -0.317387 -0.260195 8 1 0 -1.731664 -0.610092 -1.294455 9 6 0 1.427487 -0.098140 0.047598 10 1 0 2.389059 -0.318903 -0.341374 11 6 0 1.164075 1.137644 0.415694 12 1 0 1.924509 1.935645 0.322994 13 1 0 0.212411 1.433620 0.805302 14 6 0 -2.653672 0.618070 0.093797 15 1 0 -3.290161 1.103175 -0.621128 16 1 0 -2.754340 0.938177 1.115270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087231 0.000000 3 H 1.083766 1.745476 0.000000 4 C 1.542976 2.133357 2.170293 0.000000 5 H 2.157231 2.498754 3.055470 1.088063 0.000000 6 H 2.156250 2.366383 2.545529 1.087468 1.738883 7 C 1.500495 2.108571 2.138699 2.544512 2.719979 8 H 2.189679 2.611254 3.064770 2.748094 2.484487 9 C 2.606467 3.485439 2.828292 1.510428 2.117060 10 H 3.530747 4.285115 3.814157 2.165136 2.462556 11 C 3.040023 4.082343 2.922519 2.539201 3.226649 12 H 4.146178 5.184426 3.975816 3.534596 4.132130 13 H 2.747872 3.819573 2.428490 2.833616 3.589576 14 C 2.502116 3.069180 2.656606 3.706039 4.005834 15 H 3.480870 3.988309 3.724449 4.564066 4.695205 16 H 2.766662 3.318449 2.485282 4.085401 4.615057 6 7 8 9 10 6 H 0.000000 7 C 3.452499 0.000000 8 H 3.710657 1.076921 0.000000 9 C 2.105143 3.247467 3.470366 0.000000 10 H 2.454087 4.187763 4.239518 1.060498 0.000000 11 C 3.200718 3.368581 3.790052 1.316070 2.048235 12 H 4.101863 4.390071 4.739675 2.111671 2.395867 13 H 3.569718 2.871015 3.516414 2.096858 3.020596 14 C 4.581862 1.316323 2.070199 4.143784 5.147468 15 H 5.507221 2.091665 2.411963 4.913915 5.861238 16 H 4.823744 2.093584 3.041345 4.438644 5.491504 11 12 13 14 15 11 C 0.000000 12 H 1.106192 0.000000 13 H 1.070075 1.848224 0.000000 14 C 3.866363 4.769515 3.063624 0.000000 15 H 4.573446 5.364435 3.796302 1.073109 0.000000 16 H 3.985369 4.849152 3.023765 1.075180 1.824667 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 -0.481206 -0.907146 0.510578 2 1 0 -0.884992 -1.898482 0.701052 3 1 0 -0.414034 -0.402617 1.467389 4 6 0 0.926719 -1.097748 -0.091247 5 1 0 0.830700 -1.541332 -1.080132 6 1 0 1.472494 -1.819543 0.511851 7 6 0 -1.428370 -0.186204 -0.402992 8 1 0 -1.390269 -0.486367 -1.436534 9 6 0 1.798046 0.130042 -0.212555 10 1 0 2.751300 -0.066100 -0.633853 11 6 0 1.511486 1.360939 0.154620 12 1 0 2.244248 2.179935 0.028267 13 1 0 0.565931 1.632554 0.575585 14 6 0 -2.298270 0.727067 -0.026272 15 1 0 -2.973796 1.186753 -0.721914 16 1 0 -2.372013 1.053495 0.995500 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7601590 2.3501504 1.8452262 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5416775858 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) = -231.688044442 A.U. after 11 cycles Convg = 0.8346D-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 0.004282726 -0.002631548 0.003523192 2 1 -0.000070474 -0.000587456 0.000300711 3 1 0.000007219 0.000231003 0.000261931 4 6 0.000913454 -0.000957927 -0.000546260 5 1 -0.000578487 -0.000854967 0.000241794 6 1 -0.001133189 -0.000848567 0.000184970 7 6 -0.003346818 0.003402120 -0.003840187 8 1 -0.000006294 0.000036487 -0.000099089 9 6 -0.009274559 0.005705376 0.004410440 10 1 0.011576472 -0.002652161 -0.004918309 11 6 0.013356572 0.013924616 -0.001559993 12 1 -0.015140070 -0.016097187 0.001804265 13 1 -0.000752401 0.000807122 0.000103928 14 6 0.000137388 0.000502498 0.000288713 15 1 0.000017328 -0.000014138 -0.000073329 16 1 0.000011132 0.000034728 -0.000082777 ------------------------------------------------------------------- Cartesian Forces: Max 0.016097187 RMS 0.005107528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022171441 RMS 0.003363029 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 8 7 9 10 11 Trust test= 2.41D-01 RLast= 1.30D-01 DXMaxT set to 7.50D-02 Eigenvalues --- 0.00230 0.00243 0.01477 0.03193 0.03196 Eigenvalues --- 0.03202 0.03209 0.04043 0.04617 0.05002 Eigenvalues --- 0.05142 0.05635 0.06240 0.09134 0.12166 Eigenvalues --- 0.12782 0.13588 0.14122 0.15085 0.15987 Eigenvalues --- 0.16000 0.16003 0.16057 0.17674 0.19972 Eigenvalues --- 0.21622 0.22094 0.23052 0.27702 0.31370 Eigenvalues --- 0.35053 0.35244 0.35520 0.36361 0.36568 Eigenvalues --- 0.36758 0.36885 0.38917 0.42622 0.53413 Eigenvalues --- 0.62984 0.638091000.000001000.000001000.00000 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=-1.50057464D-03. Quartic linear search produced a step of -0.42691. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.663 Iteration 1 RMS(Cart)= 0.01185899 RMS(Int)= 0.00003866 Iteration 2 RMS(Cart)= 0.00005656 RMS(Int)= 0.00000715 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05457 0.00060 -0.00069 0.00373 0.00305 2.05762 R2 2.04802 0.00034 -0.00052 0.00068 0.00016 2.04818 R3 2.91580 -0.00071 0.00242 -0.00244 -0.00002 2.91578 R4 2.83553 0.00628 0.00987 0.01926 0.02913 2.86466 R5 2.05614 0.00016 -0.00085 0.00243 0.00158 2.05772 R6 2.05502 0.00016 -0.00056 0.00217 0.00161 2.05662 R7 2.85430 0.00121 0.01325 -0.00116 0.01210 2.86639 R8 2.03509 0.00008 -0.00060 0.00082 0.00022 2.03531 R9 2.48749 0.00030 -0.00023 0.00004 -0.00019 2.48730 R10 2.00405 0.01285 0.02701 -0.01276 0.01425 2.01830 R11 2.48701 -0.00068 -0.00133 0.00209 0.00076 2.48777 R12 2.09040 -0.02217 -0.02368 -0.03612 -0.05980 2.03060 R13 2.02215 0.00093 -0.00025 0.00022 -0.00003 2.02212 R14 2.02788 0.00003 0.00041 -0.00057 -0.00017 2.02772 R15 2.03180 -0.00007 -0.00043 0.00054 0.00011 2.03190 A1 1.86797 -0.00015 0.00370 -0.00689 -0.00318 1.86479 A2 1.86981 0.00034 -0.00004 0.00190 0.00188 1.87169 A3 1.88633 0.00074 -0.00397 0.00773 0.00377 1.89010 A4 1.92336 0.00011 0.00329 -0.00527 -0.00197 1.92138 A5 1.93154 -0.00005 -0.00197 0.00248 0.00050 1.93204 A6 1.97998 -0.00091 -0.00086 -0.00011 -0.00097 1.97901 A7 1.90109 0.00110 -0.00270 -0.00073 -0.00343 1.89767 A8 1.90036 0.00029 -0.00067 -0.00588 -0.00655 1.89381 A9 2.04575 -0.00518 0.00770 -0.00986 -0.00215 2.04360 A10 1.85223 -0.00075 -0.00149 -0.00094 -0.00247 1.84976 A11 1.88526 0.00204 -0.00082 0.00611 0.00529 1.89055 A12 1.86979 0.00285 -0.00286 0.01220 0.00934 1.87913 A13 2.01315 0.00009 -0.00233 0.00302 0.00069 2.01384 A14 2.18494 -0.00007 -0.00176 0.00175 -0.00001 2.18493 A15 2.08452 -0.00001 0.00410 -0.00475 -0.00065 2.08387 A16 1.98242 0.00184 -0.01406 0.01783 0.00377 1.98619 A17 2.22970 -0.00372 0.02080 -0.02243 -0.00164 2.22807 A18 2.07092 0.00189 -0.00673 0.00460 -0.00212 2.06880 A19 2.11339 -0.00056 -0.00513 0.00492 -0.00021 2.11318 A20 2.14071 0.00080 0.01017 -0.01061 -0.00044 2.14027 A21 2.02901 -0.00024 -0.00503 0.00563 0.00060 2.02961 A22 2.12668 -0.00012 0.00045 -0.00142 -0.00096 2.12571 A23 2.12697 0.00010 -0.00033 0.00112 0.00079 2.12777 A24 2.02954 0.00002 -0.00013 0.00030 0.00017 2.02970 D1 1.18422 -0.00002 -0.01244 0.01809 0.00565 1.18987 D2 -0.82838 0.00012 -0.00888 0.02278 0.01390 -0.81449 D3 -2.95299 -0.00020 -0.01008 0.01839 0.00832 -2.94468 D4 -3.07266 0.00005 -0.00632 0.00821 0.00190 -3.07076 D5 1.19792 0.00019 -0.00275 0.01291 0.01014 1.20807 D6 -0.92669 -0.00013 -0.00395 0.00852 0.00456 -0.92213 D7 -0.89596 -0.00062 -0.00700 0.00728 0.00029 -0.89567 D8 -2.90856 -0.00048 -0.00343 0.01197 0.00854 -2.90002 D9 1.25002 -0.00080 -0.00463 0.00758 0.00296 1.25297 D10 -1.32901 0.00002 0.00062 0.00335 0.00397 -1.32505 D11 1.77587 0.00021 0.00127 0.00377 0.00504 1.78091 D12 2.91395 -0.00021 -0.00042 0.00572 0.00530 2.91926 D13 -0.26435 -0.00001 0.00023 0.00615 0.00638 -0.25797 D14 0.74167 0.00038 -0.00259 0.01085 0.00826 0.74993 D15 -2.43663 0.00058 -0.00193 0.01127 0.00933 -2.42730 D16 -3.14037 -0.00013 -0.00019 0.00029 0.00011 -3.14026 D17 0.01952 -0.00031 -0.00064 0.00002 -0.00062 0.01890 D18 -0.98631 -0.00074 0.00116 -0.00281 -0.00167 -0.98797 D19 2.17357 -0.00091 0.00070 -0.00308 -0.00240 2.17118 D20 1.00242 0.00078 -0.00235 0.00506 0.00273 1.00515 D21 -2.12088 0.00061 -0.00280 0.00479 0.00200 -2.11889 D22 -3.10606 -0.00012 -0.00184 0.00239 0.00056 -3.10551 D23 0.03480 -0.00007 -0.00151 0.00226 0.00076 0.03556 D24 -0.00257 0.00009 -0.00129 0.00298 0.00170 -0.00087 D25 3.13830 0.00014 -0.00096 0.00286 0.00190 3.14020 D26 3.12397 0.00008 0.00002 0.00052 0.00055 3.12452 D27 -0.03201 -0.00017 0.00172 -0.00509 -0.00338 -0.03538 D28 0.00148 -0.00009 -0.00041 0.00014 -0.00027 0.00122 D29 3.12869 -0.00035 0.00128 -0.00547 -0.00419 3.12450 Item Value Threshold Converged? Maximum Force 0.022171 0.000450 NO RMS Force 0.003363 0.000300 NO Maximum Displacement 0.047002 0.001800 NO RMS Displacement 0.011855 0.001200 NO Predicted change in Energy=-1.066823D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899896 -1.077882 0.683230 2 1 0 -1.337232 -2.059573 0.858163 3 1 0 -0.848036 -0.581206 1.645185 4 6 0 0.521129 -1.303058 0.125800 5 1 0 0.441472 -1.736237 -0.870045 6 1 0 1.018289 -2.051868 0.739439 7 6 0 -1.804560 -0.316050 -0.265022 8 1 0 -1.746592 -0.614534 -1.298249 9 6 0 1.432323 -0.092925 0.047864 10 1 0 2.401422 -0.307769 -0.346345 11 6 0 1.164289 1.141025 0.420180 12 1 0 1.899637 1.919448 0.330880 13 1 0 0.210880 1.432107 0.809160 14 6 0 -2.653473 0.625534 0.088817 15 1 0 -3.292605 1.107992 -0.625410 16 1 0 -2.745679 0.953721 1.108583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088844 0.000000 3 H 1.083851 1.744787 0.000000 4 C 1.542967 2.135925 2.168920 0.000000 5 H 2.155310 2.501007 3.053409 1.088897 0.000000 6 H 2.152032 2.358523 2.542910 1.088319 1.738615 7 C 1.515910 2.125985 2.152704 2.556512 2.725370 8 H 2.204051 2.627894 3.077713 2.764876 2.495836 9 C 2.610187 3.492094 2.826640 1.516829 2.127161 10 H 3.542852 4.300836 3.820987 2.179225 2.481166 11 C 3.041974 4.085739 2.918248 2.544377 3.235086 12 H 4.116494 5.156351 3.940860 3.510967 4.114912 13 H 2.747677 3.819802 2.423567 2.836259 3.593231 14 C 2.515946 3.087748 2.671724 3.714692 4.009496 15 H 3.495088 4.007236 3.739640 4.574062 4.700299 16 H 2.777634 3.335622 2.498998 4.090349 4.616143 6 7 8 9 10 6 H 0.000000 7 C 3.462727 0.000000 8 H 3.723260 1.077038 0.000000 9 C 2.118291 3.259615 3.491360 0.000000 10 H 2.476664 4.206776 4.266877 1.068041 0.000000 11 C 3.212135 3.377371 3.808965 1.316471 2.053549 12 H 4.088404 4.367336 4.729705 2.085216 2.381369 13 H 3.576990 2.876095 3.530100 2.096955 3.026687 14 C 4.590602 1.316221 2.069820 4.148685 5.158719 15 H 5.516461 2.090946 2.410387 4.921427 5.874028 16 H 4.830869 2.093995 3.041454 4.435797 5.495528 11 12 13 14 15 11 C 0.000000 12 H 1.074548 0.000000 13 H 1.070057 1.821579 0.000000 14 C 3.866632 4.739580 3.061695 0.000000 15 H 4.578019 5.341566 3.799665 1.073021 0.000000 16 H 3.974523 4.807953 3.009942 1.075236 1.824736 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 -0.472620 -0.913999 0.514967 2 1 0 -0.871158 -1.907539 0.714035 3 1 0 -0.400596 -0.407259 1.470352 4 6 0 0.932914 -1.098696 -0.094219 5 1 0 0.829801 -1.543167 -1.082909 6 1 0 1.476740 -1.825677 0.505939 7 6 0 -1.436478 -0.190039 -0.404187 8 1 0 -1.407888 -0.495831 -1.436507 9 6 0 1.801013 0.139169 -0.216131 10 1 0 2.760994 -0.048162 -0.645147 11 6 0 1.507536 1.367239 0.156442 12 1 0 2.213503 2.167914 0.033220 13 1 0 0.560569 1.631221 0.579041 14 6 0 -2.301385 0.727107 -0.025749 15 1 0 -2.982208 1.182440 -0.718950 16 1 0 -2.365636 1.061371 0.994188 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7219469 2.3439488 1.8393000 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1656485115 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) = -231.688964486 A.U. after 11 cycles Convg = 0.4365D-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 -0.000344153 0.000862997 -0.000452888 2 1 -0.000070869 0.000804374 -0.000768432 3 1 -0.000494052 0.000816673 -0.000154874 4 6 0.001554235 0.000040846 -0.001266775 5 1 0.000137640 0.000012422 0.000543822 6 1 -0.000212620 0.000475576 -0.000203229 7 6 0.001142413 -0.000920033 0.001138433 8 1 0.000414722 -0.000347911 0.000290124 9 6 -0.006651016 0.001382437 0.002915682 10 1 0.006093715 -0.001891855 -0.002699816 11 6 -0.000537104 -0.001132502 -0.000320885 12 1 -0.000419680 -0.000611001 0.000035716 13 1 -0.001053779 0.000235398 0.000317180 14 6 0.000488326 0.000221969 0.000918405 15 1 0.000022442 0.000137027 -0.000138366 16 1 -0.000070220 -0.000086416 -0.000154097 ------------------------------------------------------------------- Cartesian Forces: Max 0.006651016 RMS 0.001574980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006906251 RMS 0.001368397 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 8 7 9 10 11 12 Trust test= 8.62D-01 RLast= 7.65D-02 DXMaxT set to 1.06D-01 Eigenvalues --- 0.00231 0.00246 0.01475 0.03196 0.03197 Eigenvalues --- 0.03203 0.03213 0.04004 0.04615 0.05016 Eigenvalues --- 0.05123 0.05626 0.06300 0.09080 0.12563 Eigenvalues --- 0.12914 0.13648 0.14049 0.15905 0.15957 Eigenvalues --- 0.16000 0.16003 0.16451 0.18051 0.19729 Eigenvalues --- 0.22037 0.22167 0.25845 0.29370 0.35051 Eigenvalues --- 0.35228 0.35449 0.35684 0.36416 0.36596 Eigenvalues --- 0.36819 0.37134 0.38344 0.42659 0.45783 Eigenvalues --- 0.62710 0.630291000.000001000.000001000.00000 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=-3.38781958D-04. Quartic linear search produced a step of 0.01358. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.918 Iteration 1 RMS(Cart)= 0.03322323 RMS(Int)= 0.00019747 Iteration 2 RMS(Cart)= 0.00034030 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05762 -0.00082 0.00004 -0.00106 -0.00101 2.05660 R2 2.04818 0.00021 0.00000 0.00051 0.00052 2.04870 R3 2.91578 -0.00054 0.00000 -0.00007 -0.00007 2.91571 R4 2.86466 -0.00298 0.00040 -0.00922 -0.00882 2.85583 R5 2.05772 -0.00051 0.00002 -0.00085 -0.00083 2.05689 R6 2.05662 -0.00054 0.00002 -0.00100 -0.00098 2.05564 R7 2.86639 -0.00316 0.00016 -0.00263 -0.00246 2.86393 R8 2.03531 -0.00016 0.00000 -0.00011 -0.00011 2.03520 R9 2.48730 0.00008 0.00000 0.00034 0.00033 2.48763 R10 2.01830 0.00691 0.00019 0.01057 0.01076 2.02907 R11 2.48777 -0.00100 0.00001 -0.00011 -0.00010 2.48767 R12 2.03060 -0.00073 -0.00081 -0.00205 -0.00286 2.02774 R13 2.02212 0.00112 0.00000 0.00138 0.00138 2.02350 R14 2.02772 0.00014 0.00000 0.00019 0.00019 2.02791 R15 2.03190 -0.00017 0.00000 -0.00022 -0.00022 2.03168 A1 1.86479 0.00017 -0.00004 0.00206 0.00201 1.86680 A2 1.87169 0.00051 0.00003 0.00146 0.00149 1.87318 A3 1.89010 0.00016 0.00005 -0.00061 -0.00056 1.88954 A4 1.92138 0.00063 -0.00003 0.00245 0.00242 1.92380 A5 1.93204 -0.00059 0.00001 -0.00410 -0.00409 1.92795 A6 1.97901 -0.00079 -0.00001 -0.00094 -0.00095 1.97806 A7 1.89767 0.00156 -0.00005 0.00284 0.00280 1.90047 A8 1.89381 0.00119 -0.00009 0.00142 0.00133 1.89514 A9 2.04360 -0.00480 -0.00003 -0.00941 -0.00943 2.03416 A10 1.84976 -0.00061 -0.00003 -0.00036 -0.00040 1.84936 A11 1.89055 0.00134 0.00007 0.00256 0.00263 1.89318 A12 1.87913 0.00164 0.00013 0.00368 0.00380 1.88294 A13 2.01384 -0.00028 0.00001 -0.00109 -0.00108 2.01276 A14 2.18493 -0.00065 0.00000 -0.00055 -0.00056 2.18437 A15 2.08387 0.00093 -0.00001 0.00183 0.00182 2.08569 A16 1.98619 0.00114 0.00005 0.00165 0.00170 1.98789 A17 2.22807 -0.00338 -0.00002 -0.00715 -0.00717 2.22090 A18 2.06880 0.00224 -0.00003 0.00552 0.00549 2.07429 A19 2.11318 -0.00009 0.00000 -0.00018 -0.00018 2.11299 A20 2.14027 -0.00005 -0.00001 -0.00108 -0.00108 2.13919 A21 2.02961 0.00014 0.00001 0.00124 0.00125 2.03086 A22 2.12571 -0.00007 -0.00001 -0.00038 -0.00039 2.12532 A23 2.12777 0.00007 0.00001 0.00044 0.00045 2.12822 A24 2.02970 0.00000 0.00000 -0.00006 -0.00006 2.02964 D1 1.18987 -0.00008 0.00008 -0.03451 -0.03443 1.15544 D2 -0.81449 -0.00081 0.00019 -0.03632 -0.03614 -0.85062 D3 -2.94468 -0.00053 0.00011 -0.03565 -0.03554 -2.98022 D4 -3.07076 0.00073 0.00003 -0.02997 -0.02994 -3.10071 D5 1.20807 0.00001 0.00014 -0.03179 -0.03165 1.17642 D6 -0.92213 0.00028 0.00006 -0.03112 -0.03105 -0.95318 D7 -0.89567 -0.00014 0.00000 -0.03417 -0.03416 -0.92983 D8 -2.90002 -0.00087 0.00012 -0.03598 -0.03587 -2.93589 D9 1.25297 -0.00059 0.00004 -0.03531 -0.03527 1.21770 D10 -1.32505 -0.00010 0.00005 0.00339 0.00345 -1.32159 D11 1.78091 0.00012 0.00007 0.00980 0.00987 1.79078 D12 2.91926 -0.00007 0.00007 0.00357 0.00365 2.92291 D13 -0.25797 0.00015 0.00009 0.00998 0.01007 -0.24791 D14 0.74993 0.00016 0.00011 0.00423 0.00435 0.75428 D15 -2.42730 0.00037 0.00013 0.01064 0.01076 -2.41653 D16 -3.14026 -0.00009 0.00000 0.00055 0.00055 -3.13971 D17 0.01890 -0.00025 -0.00001 -0.00097 -0.00098 0.01791 D18 -0.98797 -0.00040 -0.00002 -0.00040 -0.00043 -0.98841 D19 2.17118 -0.00057 -0.00003 -0.00193 -0.00197 2.16921 D20 1.00515 0.00038 0.00004 0.00231 0.00235 1.00750 D21 -2.11889 0.00022 0.00003 0.00078 0.00082 -2.11807 D22 -3.10551 -0.00021 0.00001 -0.00582 -0.00582 -3.11132 D23 0.03556 -0.00017 0.00001 -0.00488 -0.00487 0.03069 D24 -0.00087 -0.00002 0.00002 0.00077 0.00079 -0.00008 D25 3.14020 0.00003 0.00003 0.00171 0.00174 -3.14125 D26 3.12452 0.00006 0.00001 0.00058 0.00059 3.12511 D27 -0.03538 0.00000 -0.00005 -0.00041 -0.00045 -0.03583 D28 0.00122 -0.00009 0.00000 -0.00097 -0.00097 0.00024 D29 3.12450 -0.00015 -0.00006 -0.00196 -0.00201 3.12249 Item Value Threshold Converged? Maximum Force 0.006906 0.000450 NO RMS Force 0.001368 0.000300 NO Maximum Displacement 0.109311 0.001800 NO RMS Displacement 0.033220 0.001200 NO Predicted change in Energy=-1.699395D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898313 -1.089195 0.681239 2 1 0 -1.345432 -2.069314 0.835713 3 1 0 -0.854511 -0.605285 1.650382 4 6 0 0.526111 -1.315214 0.133005 5 1 0 0.455866 -1.763109 -0.856538 6 1 0 1.026017 -2.050724 0.759446 7 6 0 -1.784962 -0.307232 -0.260162 8 1 0 -1.721197 -0.592568 -1.296696 9 6 0 1.419745 -0.094349 0.045128 10 1 0 2.399514 -0.299503 -0.343300 11 6 0 1.123158 1.137533 0.402151 12 1 0 1.841792 1.929016 0.309818 13 1 0 0.159686 1.411890 0.780356 14 6 0 -2.621863 0.642771 0.100387 15 1 0 -3.247148 1.145393 -0.612342 16 1 0 -2.717095 0.958618 1.123641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088307 0.000000 3 H 1.084124 1.745872 0.000000 4 C 1.542929 2.136619 2.170840 0.000000 5 H 2.157017 2.490412 3.056516 1.088457 0.000000 6 H 2.152603 2.372748 2.533662 1.087800 1.737584 7 C 1.511240 2.121099 2.145869 2.551797 2.737983 8 H 2.199091 2.620905 3.071901 2.759829 2.510679 9 C 2.601490 3.488799 2.830218 1.515525 2.127633 10 H 3.542450 4.306614 3.828439 2.183615 2.486628 11 C 3.020356 4.070108 2.916620 2.538676 3.231609 12 H 4.093376 5.140195 3.935714 3.505326 4.112536 13 H 2.717464 3.793050 2.419615 2.826735 3.584378 14 C 2.511517 3.086322 2.661516 3.707359 4.021987 15 H 3.490524 4.005962 3.729546 4.565919 4.715011 16 H 2.774387 3.336575 2.488467 4.082898 4.625644 6 7 8 9 10 6 H 0.000000 7 C 3.461353 0.000000 8 H 3.728421 1.076980 0.000000 9 C 2.119594 3.226247 3.451700 0.000000 10 H 2.483811 4.185309 4.239706 1.073737 0.000000 11 C 3.209685 3.314086 3.737605 1.316420 2.061517 12 H 4.087296 4.298724 4.651254 2.083792 2.388286 13 H 3.569407 2.796376 3.445247 2.096918 3.034518 14 C 4.582172 1.316398 2.071014 4.108648 5.128251 15 H 5.509710 2.090966 2.411923 4.873306 5.834800 16 H 4.816603 2.094316 3.042371 4.402882 5.469412 11 12 13 14 15 11 C 0.000000 12 H 1.073036 0.000000 13 H 1.070789 1.821622 0.000000 14 C 3.789596 4.650001 2.964949 0.000000 15 H 4.486517 5.230846 3.690142 1.073123 0.000000 16 H 3.911535 4.731536 2.932434 1.075118 1.824687 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 -0.459796 -0.937030 0.501374 2 1 0 -0.854844 -1.937242 0.668483 3 1 0 -0.407393 -0.451889 1.469474 4 6 0 0.955121 -1.095277 -0.093266 5 1 0 0.873954 -1.545686 -1.080829 6 1 0 1.509340 -1.806520 0.515244 7 6 0 -1.412564 -0.197575 -0.409278 8 1 0 -1.369153 -0.479258 -1.447861 9 6 0 1.786740 0.166504 -0.207876 10 1 0 2.761949 0.008025 -0.628309 11 6 0 1.444056 1.382874 0.160868 12 1 0 2.121106 2.207479 0.046697 13 1 0 0.481515 1.611253 0.570683 14 6 0 -2.281240 0.711683 -0.019975 15 1 0 -2.952436 1.184397 -0.711084 16 1 0 -2.357941 1.022358 1.006415 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6760161 2.4026424 1.8676565 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8547598131 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) = -231.689139350 A.U. after 11 cycles Convg = 0.2122D-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 0.000157322 -0.000269060 0.000626940 2 1 0.000025715 0.000326488 -0.000308890 3 1 0.000084532 0.000312888 -0.000124115 4 6 0.000997861 0.000423015 -0.000697293 5 1 -0.000184597 0.000129558 0.000206368 6 1 -0.000093954 0.000311454 0.000071458 7 6 -0.000198380 0.000273122 -0.000429084 8 1 0.000039136 -0.000166997 0.000129959 9 6 -0.002828518 0.000271100 0.001413434 10 1 0.002265369 -0.000520083 -0.000971828 11 6 -0.000651386 -0.001348441 -0.000062953 12 1 0.000323442 0.000289363 -0.000033338 13 1 0.000033464 0.000109922 0.000023832 14 6 0.000111972 -0.000082878 0.000222747 15 1 -0.000057527 0.000035734 -0.000038009 16 1 -0.000024451 -0.000095185 -0.000029228 ------------------------------------------------------------------- Cartesian Forces: Max 0.002828518 RMS 0.000676648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002518047 RMS 0.000415150 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 8 7 9 10 11 12 13 Trust test= 1.03D+00 RLast= 1.06D-01 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00231 0.00299 0.01502 0.03192 0.03201 Eigenvalues --- 0.03203 0.03214 0.04066 0.04621 0.05064 Eigenvalues --- 0.05165 0.05615 0.06307 0.09187 0.12307 Eigenvalues --- 0.12887 0.14065 0.14131 0.15822 0.15994 Eigenvalues --- 0.16001 0.16016 0.16346 0.18695 0.20248 Eigenvalues --- 0.22007 0.22143 0.27111 0.30186 0.34207 Eigenvalues --- 0.35068 0.35265 0.35504 0.35545 0.36356 Eigenvalues --- 0.36597 0.36826 0.37130 0.37875 0.42749 Eigenvalues --- 0.62382 0.630161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.33886442D-05. Quartic linear search produced a step of 0.11156. Iteration 1 RMS(Cart)= 0.01714906 RMS(Int)= 0.00009289 Iteration 2 RMS(Cart)= 0.00019503 RMS(Int)= 0.00000356 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05660 -0.00035 -0.00011 -0.00128 -0.00140 2.05520 R2 2.04870 0.00003 0.00006 0.00020 0.00026 2.04896 R3 2.91571 -0.00006 -0.00001 -0.00086 -0.00087 2.91484 R4 2.85583 0.00015 -0.00098 0.00356 0.00258 2.85841 R5 2.05689 -0.00023 -0.00009 -0.00081 -0.00090 2.05599 R6 2.05564 -0.00021 -0.00011 -0.00077 -0.00088 2.05476 R7 2.86393 -0.00149 -0.00027 -0.00740 -0.00767 2.85626 R8 2.03520 -0.00008 -0.00001 -0.00021 -0.00022 2.03497 R9 2.48763 -0.00008 0.00004 -0.00007 -0.00003 2.48760 R10 2.02907 0.00252 0.00120 0.00659 0.00779 2.03686 R11 2.48767 -0.00084 -0.00001 -0.00198 -0.00199 2.48568 R12 2.02774 0.00043 -0.00032 -0.00001 -0.00033 2.02741 R13 2.02350 0.00001 0.00015 0.00039 0.00054 2.02404 R14 2.02791 0.00008 0.00002 0.00022 0.00024 2.02815 R15 2.03168 -0.00005 -0.00002 -0.00017 -0.00020 2.03148 A1 1.86680 0.00019 0.00022 0.00342 0.00364 1.87044 A2 1.87318 0.00001 0.00017 0.00050 0.00066 1.87384 A3 1.88954 -0.00022 -0.00006 -0.00253 -0.00259 1.88695 A4 1.92380 -0.00007 0.00027 0.00067 0.00094 1.92474 A5 1.92795 -0.00008 -0.00046 -0.00134 -0.00179 1.92616 A6 1.97806 0.00017 -0.00011 -0.00048 -0.00059 1.97747 A7 1.90047 0.00005 0.00031 0.00014 0.00046 1.90093 A8 1.89514 0.00019 0.00015 -0.00063 -0.00048 1.89466 A9 2.03416 -0.00072 -0.00105 -0.00604 -0.00709 2.02707 A10 1.84936 0.00003 -0.00005 0.00033 0.00028 1.84964 A11 1.89318 0.00042 0.00029 0.00520 0.00550 1.89867 A12 1.88294 0.00009 0.00042 0.00151 0.00192 1.88486 A13 2.01276 -0.00005 -0.00012 -0.00086 -0.00099 2.01177 A14 2.18437 -0.00025 -0.00006 -0.00154 -0.00160 2.18277 A15 2.08569 0.00030 0.00020 0.00225 0.00245 2.08815 A16 1.98789 0.00027 0.00019 0.00173 0.00192 1.98982 A17 2.22090 -0.00064 -0.00080 -0.00359 -0.00439 2.21651 A18 2.07429 0.00037 0.00061 0.00186 0.00247 2.07676 A19 2.11299 -0.00013 -0.00002 -0.00080 -0.00082 2.11217 A20 2.13919 0.00018 -0.00012 0.00133 0.00121 2.14039 A21 2.03086 -0.00005 0.00014 -0.00052 -0.00038 2.03047 A22 2.12532 0.00005 -0.00004 0.00008 0.00004 2.12536 A23 2.12822 -0.00006 0.00005 -0.00022 -0.00017 2.12805 A24 2.02964 0.00002 -0.00001 0.00013 0.00012 2.02977 D1 1.15544 -0.00004 -0.00384 0.02422 0.02038 1.17582 D2 -0.85062 -0.00021 -0.00403 0.02409 0.02006 -0.83056 D3 -2.98022 0.00003 -0.00396 0.02687 0.02290 -2.95732 D4 -3.10071 0.00015 -0.00334 0.02893 0.02559 -3.07512 D5 1.17642 -0.00002 -0.00353 0.02879 0.02527 1.20169 D6 -0.95318 0.00022 -0.00346 0.03157 0.02811 -0.92507 D7 -0.92983 0.00011 -0.00381 0.02732 0.02351 -0.90632 D8 -2.93589 -0.00005 -0.00400 0.02719 0.02319 -2.91270 D9 1.21770 0.00019 -0.00393 0.02997 0.02603 1.24373 D10 -1.32159 0.00004 0.00038 -0.01364 -0.01325 -1.33485 D11 1.79078 -0.00004 0.00110 -0.01951 -0.01841 1.77237 D12 2.92291 -0.00001 0.00041 -0.01553 -0.01512 2.90778 D13 -0.24791 -0.00009 0.00112 -0.02140 -0.02028 -0.26819 D14 0.75428 0.00002 0.00048 -0.01501 -0.01453 0.73975 D15 -2.41653 -0.00006 0.00120 -0.02089 -0.01968 -2.43622 D16 -3.13971 0.00001 0.00006 -0.00052 -0.00045 -3.14016 D17 0.01791 0.00000 -0.00011 -0.00084 -0.00094 0.01697 D18 -0.98841 -0.00011 -0.00005 -0.00047 -0.00053 -0.98894 D19 2.16921 -0.00012 -0.00022 -0.00079 -0.00102 2.16819 D20 1.00750 0.00019 0.00026 0.00332 0.00359 1.01109 D21 -2.11807 0.00018 0.00009 0.00300 0.00310 -2.11497 D22 -3.11132 0.00005 -0.00065 0.00348 0.00283 -3.10849 D23 0.03069 -0.00002 -0.00054 0.00095 0.00041 0.03110 D24 -0.00008 -0.00003 0.00009 -0.00267 -0.00259 -0.00266 D25 -3.14125 -0.00011 0.00019 -0.00520 -0.00501 3.13692 D26 3.12511 -0.00001 0.00007 -0.00039 -0.00033 3.12478 D27 -0.03583 0.00001 -0.00005 -0.00018 -0.00023 -0.03606 D28 0.00024 -0.00002 -0.00011 -0.00072 -0.00083 -0.00059 D29 3.12249 0.00001 -0.00022 -0.00051 -0.00073 3.12175 Item Value Threshold Converged? Maximum Force 0.002518 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.061478 0.001800 NO RMS Displacement 0.017154 0.001200 NO Predicted change in Energy=-3.226827D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.891217 -1.074890 0.683842 2 1 0 -1.339924 -2.050395 0.856626 3 1 0 -0.837666 -0.572753 1.643329 4 6 0 0.526666 -1.312853 0.125099 5 1 0 0.445701 -1.755161 -0.865614 6 1 0 1.022658 -2.055868 0.744952 7 6 0 -1.786287 -0.306579 -0.263007 8 1 0 -1.722188 -0.601082 -1.296830 9 6 0 1.423082 -0.098590 0.044261 10 1 0 2.404314 -0.303470 -0.351960 11 6 0 1.128651 1.128719 0.414687 12 1 0 1.847956 1.919989 0.327942 13 1 0 0.166735 1.400994 0.799123 14 6 0 -2.632381 0.636562 0.094019 15 1 0 -3.265134 1.128038 -0.620082 16 1 0 -2.729597 0.956064 1.115843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087567 0.000000 3 H 1.084263 1.747739 0.000000 4 C 1.542469 2.136179 2.171214 0.000000 5 H 2.156601 2.498345 3.056127 1.087981 0.000000 6 H 2.151504 2.365226 2.543131 1.087334 1.737016 7 C 1.512606 2.119839 2.145891 2.552051 2.728240 8 H 2.199561 2.623740 3.070459 2.754241 2.493509 9 C 2.591950 3.479034 2.809418 1.511466 2.127762 10 H 3.539562 4.304852 3.816298 2.184491 2.491468 11 C 3.001367 4.049190 2.875929 2.531307 3.228367 12 H 4.074191 5.119183 3.893143 3.498316 4.110671 13 H 2.694913 3.766353 2.370059 2.819366 3.579174 14 C 2.511695 3.077621 2.661542 3.712245 4.014452 15 H 3.491216 3.998692 3.729386 4.570666 4.705679 16 H 2.773272 3.322225 2.488960 4.090575 4.621625 6 7 8 9 10 6 H 0.000000 7 C 3.459214 0.000000 8 H 3.717452 1.076861 0.000000 9 C 2.117130 3.230746 3.455973 0.000000 10 H 2.486581 4.191546 4.243745 1.077861 0.000000 11 C 3.203420 3.319068 3.748171 1.315367 2.065485 12 H 4.081966 4.302853 4.662790 2.082223 2.390726 13 H 3.561661 2.803252 3.459676 2.096897 3.039235 14 C 4.586087 1.316381 2.072360 4.121857 5.143040 15 H 5.512325 2.091080 2.414234 4.891353 5.853525 16 H 4.825837 2.094117 3.043118 4.416482 5.486156 11 12 13 14 15 11 C 0.000000 12 H 1.072862 0.000000 13 H 1.071078 1.821502 0.000000 14 C 3.806627 4.666404 2.986064 0.000000 15 H 4.513989 5.260192 3.723758 1.073250 0.000000 16 H 3.925239 4.743830 2.947374 1.075014 1.824777 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 -0.451705 -0.918610 0.512505 2 1 0 -0.846502 -1.913178 0.706853 3 1 0 -0.389105 -0.407065 1.466459 4 6 0 0.955711 -1.092497 -0.094254 5 1 0 0.861770 -1.545842 -1.078813 6 1 0 1.508269 -1.806004 0.512280 7 6 0 -1.415235 -0.201541 -0.406951 8 1 0 -1.373006 -0.500621 -1.440585 9 6 0 1.789094 0.162767 -0.213888 10 1 0 2.764692 0.002202 -0.643089 11 6 0 1.448817 1.377344 0.159212 12 1 0 2.125622 2.201563 0.042458 13 1 0 0.488837 1.606061 0.575548 14 6 0 -2.292944 0.702597 -0.026139 15 1 0 -2.973156 1.157563 -0.720534 16 1 0 -2.369855 1.024962 0.996515 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7309085 2.3881424 1.8671414 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9455553679 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) = -231.689143164 A.U. after 10 cycles Convg = 0.7055D-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 -0.000666092 -0.000106995 -0.000185053 2 1 -0.000167293 -0.000040774 0.000092875 3 1 0.000046958 -0.000352855 -0.000104256 4 6 -0.000367024 -0.000554178 0.000225139 5 1 -0.000033658 0.000154576 -0.000092645 6 1 0.000201619 0.000082445 0.000212677 7 6 0.000094625 -0.000114945 0.000290823 8 1 0.000001830 0.000125420 0.000008616 9 6 0.000949233 -0.000396013 -0.000510391 10 1 -0.000425727 0.000350620 0.000209243 11 6 -0.000308672 0.000306117 0.000080858 12 1 0.000313588 0.000503399 0.000008298 13 1 0.000239436 0.000046479 -0.000115976 14 6 0.000045720 -0.000077817 -0.000158309 15 1 -0.000008771 0.000014459 0.000035006 16 1 0.000084228 0.000060063 0.000003094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000949233 RMS 0.000279084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001124151 RMS 0.000273639 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 8 7 9 10 11 12 13 14 Trust test= 1.18D-01 RLast= 8.54D-02 DXMaxT set to 7.50D-02 Eigenvalues --- 0.00231 0.00404 0.01533 0.03196 0.03202 Eigenvalues --- 0.03204 0.03220 0.04075 0.04607 0.05118 Eigenvalues --- 0.05306 0.05673 0.06277 0.09218 0.12329 Eigenvalues --- 0.12885 0.14065 0.14281 0.15832 0.15991 Eigenvalues --- 0.16001 0.16057 0.16210 0.19051 0.20404 Eigenvalues --- 0.22077 0.22285 0.26194 0.30129 0.33451 Eigenvalues --- 0.34844 0.35129 0.35305 0.35881 0.36267 Eigenvalues --- 0.36598 0.36790 0.36835 0.38194 0.42760 Eigenvalues --- 0.62997 0.634261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.37164488D-06. Quartic linear search produced a step of -0.46762. Iteration 1 RMS(Cart)= 0.01347578 RMS(Int)= 0.00005320 Iteration 2 RMS(Cart)= 0.00011530 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05520 0.00012 0.00065 -0.00033 0.00032 2.05553 R2 2.04896 -0.00025 -0.00012 -0.00031 -0.00043 2.04853 R3 2.91484 0.00044 0.00041 0.00071 0.00111 2.91596 R4 2.85841 -0.00024 -0.00121 0.00112 -0.00009 2.85832 R5 2.05599 0.00002 0.00042 -0.00035 0.00007 2.05605 R6 2.05476 0.00016 0.00041 -0.00013 0.00028 2.05505 R7 2.85626 0.00112 0.00359 -0.00084 0.00275 2.85900 R8 2.03497 -0.00004 0.00010 -0.00016 -0.00005 2.03492 R9 2.48760 -0.00011 0.00002 -0.00014 -0.00012 2.48748 R10 2.03686 -0.00053 -0.00364 0.00309 -0.00055 2.03631 R11 2.48568 0.00074 0.00093 -0.00017 0.00076 2.48644 R12 2.02741 0.00058 0.00015 0.00155 0.00171 2.02912 R13 2.02404 -0.00024 -0.00025 -0.00041 -0.00066 2.02338 R14 2.02815 -0.00001 -0.00011 0.00009 -0.00002 2.02813 R15 2.03148 0.00001 0.00009 -0.00005 0.00004 2.03152 A1 1.87044 -0.00011 -0.00170 0.00074 -0.00096 1.86949 A2 1.87384 0.00020 -0.00031 0.00085 0.00054 1.87438 A3 1.88695 0.00003 0.00121 -0.00057 0.00064 1.88759 A4 1.92474 -0.00011 -0.00044 -0.00105 -0.00149 1.92325 A5 1.92616 0.00010 0.00084 -0.00014 0.00070 1.92686 A6 1.97747 -0.00011 0.00028 0.00024 0.00051 1.97798 A7 1.90093 -0.00022 -0.00022 -0.00045 -0.00067 1.90025 A8 1.89466 -0.00019 0.00022 0.00005 0.00027 1.89493 A9 2.02707 0.00086 0.00331 0.00024 0.00355 2.03063 A10 1.84964 0.00021 -0.00013 0.00176 0.00164 1.85127 A11 1.89867 -0.00042 -0.00257 -0.00003 -0.00260 1.89607 A12 1.88486 -0.00029 -0.00090 -0.00139 -0.00229 1.88257 A13 2.01177 0.00008 0.00046 0.00006 0.00053 2.01230 A14 2.18277 0.00000 0.00075 -0.00047 0.00029 2.18305 A15 2.08815 -0.00008 -0.00115 0.00037 -0.00077 2.08737 A16 1.98982 -0.00005 -0.00090 0.00066 -0.00024 1.98957 A17 2.21651 0.00062 0.00205 0.00006 0.00211 2.21862 A18 2.07676 -0.00057 -0.00115 -0.00071 -0.00187 2.07489 A19 2.11217 0.00009 0.00039 -0.00010 0.00029 2.11246 A20 2.14039 0.00006 -0.00057 0.00079 0.00023 2.14062 A21 2.03047 -0.00015 0.00018 -0.00070 -0.00052 2.02996 A22 2.12536 0.00006 -0.00002 0.00040 0.00038 2.12575 A23 2.12805 -0.00005 0.00008 -0.00042 -0.00034 2.12771 A24 2.02977 -0.00001 -0.00006 0.00002 -0.00004 2.02973 D1 1.17582 0.00001 -0.00953 -0.00857 -0.01810 1.15772 D2 -0.83056 -0.00002 -0.00938 -0.01044 -0.01982 -0.85038 D3 -2.95732 -0.00010 -0.01071 -0.00881 -0.01952 -2.97684 D4 -3.07512 -0.00006 -0.01196 -0.00776 -0.01972 -3.09485 D5 1.20169 -0.00010 -0.01182 -0.00963 -0.02145 1.18024 D6 -0.92507 -0.00017 -0.01314 -0.00800 -0.02114 -0.94622 D7 -0.90632 -0.00010 -0.01099 -0.00858 -0.01957 -0.92589 D8 -2.91270 -0.00013 -0.01084 -0.01045 -0.02130 -2.93399 D9 1.24373 -0.00021 -0.01217 -0.00882 -0.02099 1.22274 D10 -1.33485 -0.00008 0.00620 0.00192 0.00812 -1.32673 D11 1.77237 -0.00001 0.00861 0.00094 0.00954 1.78192 D12 2.90778 -0.00003 0.00707 0.00143 0.00850 2.91628 D13 -0.26819 0.00004 0.00948 0.00045 0.00993 -0.25826 D14 0.73975 0.00012 0.00679 0.00275 0.00954 0.74929 D15 -2.43622 0.00019 0.00920 0.00176 0.01097 -2.42525 D16 -3.14016 0.00002 0.00021 0.00014 0.00035 -3.13981 D17 0.01697 -0.00002 0.00044 -0.00037 0.00007 0.01703 D18 -0.98894 0.00002 0.00025 -0.00032 -0.00007 -0.98901 D19 2.16819 -0.00003 0.00048 -0.00083 -0.00035 2.16784 D20 1.01109 -0.00010 -0.00168 0.00100 -0.00067 1.01041 D21 -2.11497 -0.00015 -0.00145 0.00049 -0.00095 -2.11592 D22 -3.10849 -0.00004 -0.00132 0.00086 -0.00046 -3.10895 D23 0.03110 0.00005 -0.00019 0.00081 0.00062 0.03172 D24 -0.00266 0.00004 0.00121 -0.00017 0.00104 -0.00162 D25 3.13692 0.00012 0.00234 -0.00021 0.00213 3.13905 D26 3.12478 0.00001 0.00015 -0.00022 -0.00007 3.12471 D27 -0.03606 -0.00001 0.00011 -0.00011 0.00000 -0.03606 D28 -0.00059 -0.00004 0.00039 -0.00077 -0.00038 -0.00096 D29 3.12175 -0.00006 0.00034 -0.00065 -0.00031 3.12144 Item Value Threshold Converged? Maximum Force 0.001124 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.043005 0.001800 NO RMS Displacement 0.013480 0.001200 NO Predicted change in Energy=-1.822022D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895431 -1.084906 0.681742 2 1 0 -1.345467 -2.062474 0.839862 3 1 0 -0.848039 -0.595510 1.647855 4 6 0 0.527467 -1.315731 0.131190 5 1 0 0.453944 -1.763559 -0.857661 6 1 0 1.026432 -2.050888 0.758246 7 6 0 -1.783450 -0.304394 -0.261688 8 1 0 -1.718576 -0.591078 -1.297629 9 6 0 1.419899 -0.097106 0.044916 10 1 0 2.403224 -0.300881 -0.345853 11 6 0 1.121143 1.132879 0.404258 12 1 0 1.839360 1.925949 0.313829 13 1 0 0.157543 1.406187 0.782722 14 6 0 -2.624065 0.641934 0.099589 15 1 0 -3.251833 1.142702 -0.612436 16 1 0 -2.720783 0.955603 1.123288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087738 0.000000 3 H 1.084034 1.747075 0.000000 4 C 1.543058 2.137224 2.170486 0.000000 5 H 2.156651 2.491749 3.055668 1.088017 0.000000 6 H 2.152332 2.373332 2.534398 1.087484 1.738234 7 C 1.512560 2.120398 2.146181 2.552938 2.736837 8 H 2.199851 2.621657 3.071438 2.758869 2.507614 9 C 2.596546 3.484518 2.821589 1.512919 2.127153 10 H 3.542848 4.308343 3.825231 2.185396 2.490194 11 C 3.010339 4.060074 2.900266 2.534307 3.229078 12 H 4.084078 5.131019 3.919119 3.501844 4.111476 13 H 2.706381 3.780729 2.401341 2.823150 3.581341 14 C 2.511783 3.081661 2.661327 3.710203 4.022046 15 H 3.491385 4.002069 3.729413 4.569462 4.715853 16 H 2.773184 3.328755 2.487627 4.085871 4.625677 6 7 8 9 10 6 H 0.000000 7 C 3.462072 0.000000 8 H 3.727297 1.076834 0.000000 9 C 2.116818 3.224658 3.449125 0.000000 10 H 2.485380 4.187521 4.240204 1.077568 0.000000 11 C 3.204786 3.308459 3.732621 1.315768 2.064477 12 H 4.083330 4.293064 4.646626 2.083510 2.389957 13 H 3.564679 2.790042 3.440458 2.097092 3.038231 14 C 4.583802 1.316317 2.071822 4.111303 5.134291 15 H 5.511927 2.091234 2.413785 4.877942 5.842488 16 H 4.818077 2.093882 3.042610 4.406396 5.476547 11 12 13 14 15 11 C 0.000000 12 H 1.073765 0.000000 13 H 1.070728 1.821681 0.000000 14 C 3.789516 4.649382 2.964472 0.000000 15 H 4.489619 5.233706 3.693201 1.073239 0.000000 16 H 3.912649 4.731986 2.933218 1.075036 1.824763 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 -0.454731 -0.932827 0.503591 2 1 0 -0.850070 -1.931382 0.676131 3 1 0 -0.400061 -0.440384 1.467769 4 6 0 0.959041 -1.093242 -0.093521 5 1 0 0.875469 -1.545500 -1.079553 6 1 0 1.514344 -1.801797 0.516570 7 6 0 -1.411048 -0.198772 -0.409895 8 1 0 -1.366046 -0.483258 -1.447495 9 6 0 1.786339 0.168198 -0.208729 10 1 0 2.765224 0.013122 -0.631682 11 6 0 1.438647 1.382259 0.160609 12 1 0 2.113103 2.209991 0.046849 13 1 0 0.475583 1.607747 0.570636 14 6 0 -2.285438 0.705001 -0.020891 15 1 0 -2.960430 1.172930 -0.711738 16 1 0 -2.363975 1.014836 1.005529 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6962038 2.4014826 1.8697305 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9423341144 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) = -231.689159245 A.U. after 10 cycles Convg = 0.5744D-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 -0.000149152 0.000211674 -0.000109921 2 1 0.000007072 0.000006393 -0.000030590 3 1 -0.000024335 0.000035632 0.000000967 4 6 0.000032023 -0.000107244 -0.000133616 5 1 -0.000026479 -0.000012920 -0.000008118 6 1 -0.000072128 -0.000045124 0.000048287 7 6 0.000103741 -0.000241478 0.000128841 8 1 0.000047273 -0.000006131 0.000009155 9 6 0.000269015 -0.000025659 -0.000096212 10 1 -0.000275565 0.000069377 0.000109001 11 6 0.000110242 0.000178072 0.000015411 12 1 -0.000053743 -0.000058584 0.000010271 13 1 0.000027262 0.000016477 0.000005912 14 6 -0.000007569 -0.000030169 0.000036808 15 1 0.000013362 0.000001996 0.000005121 16 1 -0.000001019 0.000007686 0.000008684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275565 RMS 0.000095753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000347446 RMS 0.000077336 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 8 7 9 10 11 12 13 14 15 Trust test= 8.83D-01 RLast= 6.54D-02 DXMaxT set to 1.06D-01 Eigenvalues --- 0.00230 0.00532 0.01523 0.03193 0.03200 Eigenvalues --- 0.03203 0.03219 0.04237 0.04615 0.05127 Eigenvalues --- 0.05310 0.05674 0.06281 0.09218 0.12108 Eigenvalues --- 0.12909 0.14094 0.14258 0.15824 0.15957 Eigenvalues --- 0.16000 0.16084 0.16215 0.19107 0.20655 Eigenvalues --- 0.22078 0.22391 0.26488 0.30111 0.34619 Eigenvalues --- 0.35026 0.35382 0.35476 0.36138 0.36472 Eigenvalues --- 0.36614 0.36830 0.36968 0.40079 0.42752 Eigenvalues --- 0.62956 0.631421000.000001000.000001000.00000 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=-1.89764750D-06. Quartic linear search produced a step of -0.09320. Iteration 1 RMS(Cart)= 0.00250867 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05553 -0.00001 -0.00003 0.00001 -0.00002 2.05551 R2 2.04853 0.00002 0.00004 -0.00003 0.00001 2.04853 R3 2.91596 0.00003 -0.00010 0.00011 0.00001 2.91597 R4 2.85832 -0.00035 0.00001 -0.00184 -0.00183 2.85649 R5 2.05605 0.00001 -0.00001 0.00005 0.00004 2.05610 R6 2.05505 0.00003 -0.00003 0.00011 0.00008 2.05513 R7 2.85900 0.00019 -0.00026 0.00077 0.00052 2.85952 R8 2.03492 0.00000 0.00000 -0.00001 -0.00001 2.03491 R9 2.48748 0.00000 0.00001 -0.00002 -0.00001 2.48747 R10 2.03631 -0.00030 0.00005 -0.00078 -0.00072 2.03558 R11 2.48644 0.00012 -0.00007 0.00028 0.00021 2.48665 R12 2.02912 -0.00008 -0.00016 -0.00034 -0.00050 2.02862 R13 2.02338 -0.00002 0.00006 -0.00003 0.00003 2.02341 R14 2.02813 -0.00001 0.00000 -0.00003 -0.00003 2.02810 R15 2.03152 0.00001 0.00000 0.00003 0.00002 2.03155 A1 1.86949 0.00002 0.00009 -0.00005 0.00004 1.86953 A2 1.87438 -0.00004 -0.00005 -0.00019 -0.00024 1.87414 A3 1.88759 -0.00004 -0.00006 -0.00015 -0.00021 1.88738 A4 1.92325 0.00003 0.00014 0.00016 0.00030 1.92355 A5 1.92686 -0.00002 -0.00007 0.00019 0.00013 1.92699 A6 1.97798 0.00005 -0.00005 0.00002 -0.00003 1.97795 A7 1.90025 -0.00006 0.00006 -0.00011 -0.00005 1.90021 A8 1.89493 -0.00010 -0.00003 -0.00039 -0.00042 1.89451 A9 2.03063 0.00013 -0.00033 0.00052 0.00019 2.03081 A10 1.85127 0.00003 -0.00015 0.00021 0.00006 1.85133 A11 1.89607 0.00000 0.00024 -0.00020 0.00004 1.89611 A12 1.88257 0.00000 0.00021 -0.00004 0.00017 1.88275 A13 2.01230 -0.00001 -0.00005 0.00003 -0.00002 2.01227 A14 2.18305 -0.00005 -0.00003 -0.00014 -0.00017 2.18289 A15 2.08737 0.00007 0.00007 0.00014 0.00022 2.08759 A16 1.98957 -0.00009 0.00002 -0.00026 -0.00024 1.98934 A17 2.21862 0.00020 -0.00020 0.00069 0.00049 2.21912 A18 2.07489 -0.00011 0.00017 -0.00043 -0.00026 2.07464 A19 2.11246 -0.00001 -0.00003 -0.00003 -0.00006 2.11240 A20 2.14062 0.00003 -0.00002 0.00012 0.00010 2.14073 A21 2.02996 -0.00002 0.00005 -0.00009 -0.00004 2.02991 A22 2.12575 0.00000 -0.00004 0.00004 0.00001 2.12576 A23 2.12771 0.00000 0.00003 -0.00003 0.00000 2.12772 A24 2.02973 0.00000 0.00000 -0.00002 -0.00001 2.02971 D1 1.15772 -0.00003 0.00169 0.00132 0.00301 1.16073 D2 -0.85038 0.00002 0.00185 0.00134 0.00319 -0.84720 D3 -2.97684 0.00001 0.00182 0.00134 0.00316 -2.97368 D4 -3.09485 -0.00002 0.00184 0.00124 0.00308 -3.09177 D5 1.18024 0.00004 0.00200 0.00126 0.00326 1.18350 D6 -0.94622 0.00003 0.00197 0.00126 0.00323 -0.94299 D7 -0.92589 0.00002 0.00182 0.00163 0.00346 -0.92244 D8 -2.93399 0.00007 0.00198 0.00165 0.00363 -2.93036 D9 1.22274 0.00007 0.00196 0.00165 0.00361 1.22635 D10 -1.32673 0.00000 -0.00076 -0.00097 -0.00172 -1.32846 D11 1.78192 0.00000 -0.00089 0.00017 -0.00072 1.78120 D12 2.91628 0.00001 -0.00079 -0.00093 -0.00172 2.91456 D13 -0.25826 0.00001 -0.00093 0.00021 -0.00072 -0.25897 D14 0.74929 -0.00006 -0.00089 -0.00130 -0.00219 0.74710 D15 -2.42525 -0.00005 -0.00102 -0.00016 -0.00118 -2.42643 D16 -3.13981 -0.00001 -0.00003 -0.00011 -0.00014 -3.13995 D17 0.01703 0.00000 -0.00001 -0.00003 -0.00004 0.01700 D18 -0.98901 0.00000 0.00001 -0.00005 -0.00004 -0.98905 D19 2.16784 0.00002 0.00003 0.00003 0.00006 2.16790 D20 1.01041 0.00003 0.00006 0.00008 0.00014 1.01056 D21 -2.11592 0.00005 0.00009 0.00016 0.00025 -2.11568 D22 -3.10895 -0.00001 0.00004 -0.00077 -0.00073 -3.10968 D23 0.03172 0.00000 -0.00006 -0.00018 -0.00024 0.03148 D24 -0.00162 -0.00001 -0.00010 0.00041 0.00032 -0.00130 D25 3.13905 0.00001 -0.00020 0.00100 0.00080 3.13986 D26 3.12471 -0.00001 0.00001 -0.00013 -0.00012 3.12459 D27 -0.03606 0.00000 0.00000 0.00007 0.00007 -0.03599 D28 -0.00096 0.00000 0.00004 -0.00005 -0.00002 -0.00098 D29 3.12144 0.00002 0.00003 0.00015 0.00018 3.12162 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.007126 0.001800 NO RMS Displacement 0.002509 0.001200 NO Predicted change in Energy=-1.114979D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895658 -1.083505 0.681837 2 1 0 -1.345070 -2.061031 0.841916 3 1 0 -0.847731 -0.592460 1.647091 4 6 0 0.526743 -1.314881 0.130220 5 1 0 0.452238 -1.761523 -0.859118 6 1 0 1.025032 -2.051365 0.756331 7 6 0 -1.784404 -0.305772 -0.261652 8 1 0 -1.718931 -0.593147 -1.297361 9 6 0 1.420576 -0.096874 0.044909 10 1 0 2.403096 -0.301409 -0.346429 11 6 0 1.123876 1.133294 0.405737 12 1 0 1.843130 1.925115 0.315773 13 1 0 0.160968 1.407759 0.785170 14 6 0 -2.625866 0.640066 0.098923 15 1 0 -3.254109 1.139712 -0.613449 16 1 0 -2.722523 0.954748 1.122330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087728 0.000000 3 H 1.084038 1.747099 0.000000 4 C 1.543062 2.137038 2.170707 0.000000 5 H 2.156635 2.492696 3.055768 1.088040 0.000000 6 H 2.152057 2.371666 2.535567 1.087526 1.738326 7 C 1.511592 2.119389 2.145425 2.552111 2.734730 8 H 2.198967 2.621251 3.070633 2.757162 2.504223 9 C 2.596932 3.484526 2.820959 1.513194 2.127440 10 H 3.542708 4.307804 3.824488 2.185182 2.490107 11 C 3.011469 4.060746 2.899383 2.534963 3.229694 12 H 4.084943 5.131355 3.918077 3.502125 4.111722 13 H 2.708049 3.782046 2.400261 2.824096 3.582300 14 C 2.510797 3.080324 2.660396 3.709682 4.019975 15 H 3.490380 4.000909 3.728420 4.568689 4.713229 16 H 2.772354 3.327301 2.486779 4.085735 4.624216 6 7 8 9 10 6 H 0.000000 7 C 3.460681 0.000000 8 H 3.724699 1.076831 0.000000 9 C 2.117217 3.226378 3.450287 0.000000 10 H 2.485455 4.188361 4.240341 1.077184 0.000000 11 C 3.205423 3.312765 3.736669 1.315881 2.064105 12 H 4.083597 4.297591 4.651036 2.083353 2.389453 13 H 3.565525 2.795800 3.445952 2.097264 3.037912 14 C 4.583125 1.316313 2.071944 4.113355 5.135676 15 H 5.510926 2.091224 2.413981 4.880088 5.843980 16 H 4.818178 2.093892 3.042709 4.408176 5.477879 11 12 13 14 15 11 C 0.000000 12 H 1.073499 0.000000 13 H 1.070744 1.821445 0.000000 14 C 3.794466 4.655137 2.970982 0.000000 15 H 4.495057 5.240435 3.700100 1.073224 0.000000 16 H 3.916653 4.736807 2.938268 1.075049 1.824753 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 -0.456212 -0.930200 0.504809 2 1 0 -0.852257 -1.927922 0.680459 3 1 0 -0.400184 -0.435122 1.467564 4 6 0 0.956684 -1.093867 -0.093505 5 1 0 0.871177 -1.545936 -1.079483 6 1 0 1.510469 -1.803919 0.516301 7 6 0 -1.412282 -0.198573 -0.409281 8 1 0 -1.367292 -0.484905 -1.446370 9 6 0 1.787224 0.165711 -0.209354 10 1 0 2.765001 0.007974 -0.632908 11 6 0 1.443455 1.380954 0.160169 12 1 0 2.120184 2.206397 0.045788 13 1 0 0.481479 1.609459 0.571120 14 6 0 -2.286128 0.706344 -0.021723 15 1 0 -2.961040 1.173350 -0.713250 16 1 0 -2.363978 1.018415 1.004084 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7006822 2.3982337 1.8684254 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9238663169 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) = -231.689160052 A.U. after 8 cycles Convg = 0.8983D-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 0.000065546 -0.000063624 0.000109891 2 1 0.000022470 -0.000029153 0.000011316 3 1 0.000008058 -0.000005066 0.000009455 4 6 0.000092036 -0.000034307 -0.000034823 5 1 -0.000009335 -0.000002119 0.000014512 6 1 -0.000015835 0.000007892 0.000005625 7 6 -0.000066607 0.000128522 -0.000115005 8 1 -0.000024366 -0.000005560 -0.000001372 9 6 -0.000037879 0.000026947 0.000022387 10 1 -0.000018914 0.000010779 0.000002975 11 6 -0.000054030 -0.000138952 -0.000002417 12 1 0.000074998 0.000085293 -0.000010980 13 1 -0.000009992 0.000002812 0.000002758 14 6 -0.000009800 0.000028848 -0.000019617 15 1 -0.000010302 -0.000004057 0.000004151 16 1 -0.000006047 -0.000008256 0.000001143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138952 RMS 0.000047537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000222221 RMS 0.000034429 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 8 7 9 10 11 12 13 14 15 16 Trust test= 7.25D-01 RLast= 1.09D-02 DXMaxT set to 1.06D-01 Eigenvalues --- 0.00229 0.00534 0.01549 0.03190 0.03201 Eigenvalues --- 0.03214 0.03225 0.04199 0.04601 0.05108 Eigenvalues --- 0.05281 0.05620 0.06235 0.09193 0.11806 Eigenvalues --- 0.12930 0.14034 0.14295 0.15837 0.15952 Eigenvalues --- 0.16000 0.16079 0.16162 0.19816 0.21430 Eigenvalues --- 0.22209 0.26359 0.28613 0.30112 0.34646 Eigenvalues --- 0.34967 0.35088 0.35704 0.35975 0.36304 Eigenvalues --- 0.36530 0.36665 0.36848 0.39194 0.42843 Eigenvalues --- 0.62916 0.638511000.000001000.000001000.00000 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=-1.56254639D-07. Quartic linear search produced a step of -0.21699. Iteration 1 RMS(Cart)= 0.00023918 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05551 0.00002 0.00000 0.00003 0.00003 2.05554 R2 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R3 2.91597 0.00003 0.00000 0.00010 0.00010 2.91606 R4 2.85649 0.00022 0.00040 0.00036 0.00076 2.85725 R5 2.05610 -0.00001 -0.00001 -0.00002 -0.00003 2.05607 R6 2.05513 -0.00001 -0.00002 0.00000 -0.00002 2.05511 R7 2.85952 -0.00004 -0.00011 0.00005 -0.00006 2.85946 R8 2.03491 0.00000 0.00000 -0.00001 0.00000 2.03491 R9 2.48747 0.00002 0.00000 0.00003 0.00003 2.48750 R10 2.03558 -0.00002 0.00016 -0.00023 -0.00008 2.03551 R11 2.48665 -0.00005 -0.00005 -0.00001 -0.00006 2.48660 R12 2.02862 0.00011 0.00011 0.00024 0.00035 2.02897 R13 2.02341 0.00001 -0.00001 0.00002 0.00002 2.02343 R14 2.02810 0.00000 0.00001 0.00000 0.00000 2.02810 R15 2.03155 0.00000 -0.00001 0.00000 0.00000 2.03155 A1 1.86953 0.00000 -0.00001 0.00002 0.00001 1.86954 A2 1.87414 -0.00003 0.00005 -0.00023 -0.00018 1.87396 A3 1.88738 0.00002 0.00005 0.00005 0.00010 1.88748 A4 1.92355 -0.00001 -0.00006 0.00008 0.00002 1.92356 A5 1.92699 0.00000 -0.00003 0.00001 -0.00002 1.92697 A6 1.97795 0.00001 0.00001 0.00005 0.00006 1.97801 A7 1.90021 0.00001 0.00001 -0.00001 0.00000 1.90021 A8 1.89451 0.00001 0.00009 -0.00016 -0.00007 1.89445 A9 2.03081 -0.00007 -0.00004 -0.00019 -0.00023 2.03058 A10 1.85133 0.00000 -0.00001 0.00004 0.00003 1.85137 A11 1.89611 0.00003 -0.00001 0.00018 0.00017 1.89628 A12 1.88275 0.00003 -0.00004 0.00015 0.00012 1.88286 A13 2.01227 0.00000 0.00000 -0.00002 -0.00001 2.01226 A14 2.18289 0.00002 0.00004 -0.00002 0.00002 2.18290 A15 2.08759 -0.00002 -0.00005 0.00003 -0.00002 2.08757 A16 1.98934 0.00001 0.00005 -0.00003 0.00003 1.98936 A17 2.21912 -0.00001 -0.00011 0.00014 0.00003 2.21914 A18 2.07464 0.00000 0.00006 -0.00011 -0.00005 2.07458 A19 2.11240 0.00000 0.00001 -0.00001 0.00000 2.11240 A20 2.14073 0.00000 -0.00002 0.00007 0.00005 2.14077 A21 2.02991 0.00000 0.00001 -0.00006 -0.00005 2.02987 A22 2.12576 0.00001 0.00000 0.00003 0.00003 2.12578 A23 2.12772 -0.00001 0.00000 -0.00002 -0.00002 2.12770 A24 2.02971 0.00000 0.00000 -0.00002 -0.00001 2.02970 D1 1.16073 0.00001 -0.00065 0.00049 -0.00016 1.16056 D2 -0.84720 0.00001 -0.00069 0.00053 -0.00016 -0.84736 D3 -2.97368 0.00001 -0.00069 0.00058 -0.00010 -2.97378 D4 -3.09177 -0.00001 -0.00067 0.00043 -0.00024 -3.09201 D5 1.18350 -0.00001 -0.00071 0.00047 -0.00024 1.18325 D6 -0.94299 -0.00001 -0.00070 0.00052 -0.00018 -0.94317 D7 -0.92244 -0.00001 -0.00075 0.00055 -0.00020 -0.92264 D8 -2.93036 -0.00001 -0.00079 0.00058 -0.00021 -2.93056 D9 1.22635 -0.00001 -0.00078 0.00064 -0.00015 1.22620 D10 -1.32846 0.00002 0.00037 -0.00001 0.00037 -1.32809 D11 1.78120 0.00000 0.00016 -0.00035 -0.00020 1.78100 D12 2.91456 0.00000 0.00037 -0.00007 0.00031 2.91486 D13 -0.25897 -0.00001 0.00016 -0.00041 -0.00026 -0.25923 D14 0.74710 0.00001 0.00048 -0.00023 0.00025 0.74735 D15 -2.42643 -0.00001 0.00026 -0.00057 -0.00031 -2.42674 D16 -3.13995 0.00000 0.00003 -0.00001 0.00002 -3.13993 D17 0.01700 0.00000 0.00001 0.00000 0.00000 0.01700 D18 -0.98905 -0.00001 0.00001 -0.00002 -0.00001 -0.98905 D19 2.16790 -0.00001 -0.00001 -0.00001 -0.00002 2.16788 D20 1.01056 0.00002 -0.00003 0.00020 0.00017 1.01073 D21 -2.11568 0.00001 -0.00005 0.00021 0.00016 -2.11552 D22 -3.10968 0.00002 0.00016 0.00029 0.00045 -3.10923 D23 0.03148 0.00000 0.00005 0.00003 0.00008 0.03156 D24 -0.00130 0.00000 -0.00007 -0.00007 -0.00013 -0.00144 D25 3.13986 -0.00002 -0.00017 -0.00033 -0.00051 3.13935 D26 3.12459 0.00000 0.00003 0.00001 0.00004 3.12463 D27 -0.03599 0.00000 -0.00002 0.00002 0.00000 -0.03599 D28 -0.00098 0.00000 0.00000 0.00002 0.00002 -0.00096 D29 3.12162 0.00000 -0.00004 0.00002 -0.00001 3.12161 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000711 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-1.452841D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0877 -DE/DX = 0.0 ! ! R2 R(1,3) 1.084 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5431 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5116 -DE/DX = 0.0002 ! ! R5 R(4,5) 1.088 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0875 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5132 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0768 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3163 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0772 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3159 -DE/DX = -0.0001 ! ! R12 R(11,12) 1.0735 -DE/DX = 0.0001 ! ! R13 R(11,13) 1.0707 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0732 -DE/DX = 0.0 ! ! R15 R(14,16) 1.075 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.1162 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.3803 -DE/DX = 0.0 ! ! A3 A(2,1,7) 108.1388 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.211 -DE/DX = 0.0 ! ! A5 A(3,1,7) 110.4083 -DE/DX = 0.0 ! ! A6 A(4,1,7) 113.3283 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.8737 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.5476 -DE/DX = 0.0 ! ! A9 A(1,4,9) 116.3569 -DE/DX = -0.0001 ! ! A10 A(5,4,6) 106.0737 -DE/DX = 0.0 ! ! A11 A(5,4,9) 108.6392 -DE/DX = 0.0 ! ! A12 A(6,4,9) 107.8734 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.2948 -DE/DX = 0.0 ! ! A14 A(1,7,14) 125.0702 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.6101 -DE/DX = 0.0 ! ! A16 A(4,9,10) 113.9805 -DE/DX = 0.0 ! ! A17 A(4,9,11) 127.146 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.8679 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.0316 -DE/DX = 0.0 ! ! A20 A(9,11,13) 122.6546 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3055 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.7968 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.9092 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.294 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 66.5047 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -48.5408 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -170.3793 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -177.1452 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 67.8093 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) -54.0291 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -52.8517 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -167.8972 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 70.2644 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -76.1149 -DE/DX = 0.0 ! ! D11 D(2,1,7,14) 102.0551 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 166.9919 -DE/DX = 0.0 ! ! D13 D(3,1,7,14) -14.838 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 42.8056 -DE/DX = 0.0 ! ! D15 D(4,1,7,14) -139.0243 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) -179.9061 -DE/DX = 0.0 ! ! D17 D(1,4,9,11) 0.9738 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -56.6682 -DE/DX = 0.0 ! ! D19 D(5,4,9,11) 124.2116 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) 57.9007 -DE/DX = 0.0 ! ! D21 D(6,4,9,11) -121.2194 -DE/DX = 0.0 ! ! D22 D(1,7,14,15) -178.1715 -DE/DX = 0.0 ! ! D23 D(1,7,14,16) 1.8036 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) -0.0746 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 179.9006 -DE/DX = 0.0 ! ! D26 D(4,9,11,12) 179.0259 -DE/DX = 0.0 ! ! D27 D(4,9,11,13) -2.0621 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -0.0562 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 178.8559 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895658 -1.083505 0.681837 2 1 0 -1.345070 -2.061031 0.841916 3 1 0 -0.847731 -0.592460 1.647091 4 6 0 0.526743 -1.314881 0.130220 5 1 0 0.452238 -1.761523 -0.859118 6 1 0 1.025032 -2.051365 0.756331 7 6 0 -1.784404 -0.305772 -0.261652 8 1 0 -1.718931 -0.593147 -1.297361 9 6 0 1.420576 -0.096874 0.044909 10 1 0 2.403096 -0.301409 -0.346429 11 6 0 1.123876 1.133294 0.405737 12 1 0 1.843130 1.925115 0.315773 13 1 0 0.160968 1.407759 0.785170 14 6 0 -2.625866 0.640066 0.098923 15 1 0 -3.254109 1.139712 -0.613449 16 1 0 -2.722523 0.954748 1.122330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087728 0.000000 3 H 1.084038 1.747099 0.000000 4 C 1.543062 2.137038 2.170707 0.000000 5 H 2.156635 2.492696 3.055768 1.088040 0.000000 6 H 2.152057 2.371666 2.535567 1.087526 1.738326 7 C 1.511592 2.119389 2.145425 2.552111 2.734730 8 H 2.198967 2.621251 3.070633 2.757162 2.504223 9 C 2.596932 3.484526 2.820959 1.513194 2.127440 10 H 3.542708 4.307804 3.824488 2.185182 2.490107 11 C 3.011469 4.060746 2.899383 2.534963 3.229694 12 H 4.084943 5.131355 3.918077 3.502125 4.111722 13 H 2.708049 3.782046 2.400261 2.824096 3.582300 14 C 2.510797 3.080324 2.660396 3.709682 4.019975 15 H 3.490380 4.000909 3.728420 4.568689 4.713229 16 H 2.772354 3.327301 2.486779 4.085735 4.624216 6 7 8 9 10 6 H 0.000000 7 C 3.460681 0.000000 8 H 3.724699 1.076831 0.000000 9 C 2.117217 3.226378 3.450287 0.000000 10 H 2.485455 4.188361 4.240341 1.077184 0.000000 11 C 3.205423 3.312765 3.736669 1.315881 2.064105 12 H 4.083597 4.297591 4.651036 2.083353 2.389453 13 H 3.565525 2.795800 3.445952 2.097264 3.037912 14 C 4.583125 1.316313 2.071944 4.113355 5.135676 15 H 5.510926 2.091224 2.413981 4.880088 5.843980 16 H 4.818178 2.093892 3.042709 4.408176 5.477879 11 12 13 14 15 11 C 0.000000 12 H 1.073499 0.000000 13 H 1.070744 1.821445 0.000000 14 C 3.794466 4.655137 2.970982 0.000000 15 H 4.495057 5.240435 3.700100 1.073224 0.000000 16 H 3.916653 4.736807 2.938268 1.075049 1.824753 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 -0.456212 -0.930200 0.504809 2 1 0 -0.852257 -1.927922 0.680459 3 1 0 -0.400184 -0.435122 1.467564 4 6 0 0.956684 -1.093867 -0.093505 5 1 0 0.871177 -1.545936 -1.079483 6 1 0 1.510469 -1.803919 0.516301 7 6 0 -1.412282 -0.198573 -0.409281 8 1 0 -1.367292 -0.484905 -1.446370 9 6 0 1.787224 0.165711 -0.209354 10 1 0 2.765001 0.007974 -0.632908 11 6 0 1.443455 1.380954 0.160169 12 1 0 2.120184 2.206397 0.045788 13 1 0 0.481479 1.609459 0.571120 14 6 0 -2.286128 0.706344 -0.021723 15 1 0 -2.961040 1.173350 -0.713250 16 1 0 -2.363978 1.018415 1.004084 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7006822 2.3982337 1.8684254 ********************************************************************** 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 -- -11.17268 -11.17042 -11.16955 -11.16829 -11.15538 Alpha occ. eigenvalues -- -11.15111 -1.09938 -1.04627 -0.97694 -0.87553 Alpha occ. eigenvalues -- -0.76396 -0.73579 -0.65624 -0.63297 -0.61761 Alpha occ. eigenvalues -- -0.57446 -0.55086 -0.54384 -0.48576 -0.47728 Alpha occ. eigenvalues -- -0.46974 -0.36522 -0.35144 Alpha virt. eigenvalues -- 0.18784 0.19985 0.27427 0.29065 0.30542 Alpha virt. eigenvalues -- 0.32664 0.34766 0.35549 0.36304 0.37389 Alpha virt. eigenvalues -- 0.39142 0.39763 0.42517 0.50956 0.52389 Alpha virt. eigenvalues -- 0.59570 0.61768 0.87422 0.88867 0.92699 Alpha virt. eigenvalues -- 0.96030 0.97488 1.02563 1.02897 1.05972 Alpha virt. eigenvalues -- 1.08893 1.09457 1.11624 1.12301 1.14120 Alpha virt. eigenvalues -- 1.20397 1.23732 1.29968 1.34398 1.34921 Alpha virt. eigenvalues -- 1.37241 1.37802 1.39580 1.41225 1.43917 Alpha virt. eigenvalues -- 1.45572 1.48273 1.57864 1.63414 1.67200 Alpha virt. eigenvalues -- 1.73026 1.77558 2.02160 2.05140 2.26930 Alpha virt. eigenvalues -- 2.57189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.446063 0.388934 0.390962 0.254144 -0.043163 -0.040379 2 H 0.388934 0.501110 -0.023205 -0.046778 -0.000893 -0.002455 3 H 0.390962 -0.023205 0.491429 -0.039261 0.003138 -0.001612 4 C 0.254144 -0.046778 -0.039261 5.439372 0.382849 0.388663 5 H -0.043163 -0.000893 0.003138 0.382849 0.519238 -0.029134 6 H -0.040379 -0.002455 -0.001612 0.388663 -0.029134 0.507698 7 C 0.264455 -0.050476 -0.049074 -0.084765 -0.002439 0.003673 8 H -0.040488 0.000518 0.002115 -0.000983 0.002461 -0.000016 9 C -0.071093 0.003428 -0.001167 0.263907 -0.049266 -0.050233 10 H 0.002196 -0.000030 0.000004 -0.042555 -0.000595 -0.000558 11 C -0.001996 -0.000061 0.001621 -0.069248 0.001090 0.000792 12 H -0.000003 0.000000 -0.000025 0.002569 -0.000053 -0.000055 13 H -0.001658 0.000124 0.000410 -0.003631 0.000062 0.000054 14 C -0.079160 -0.000595 0.001947 0.001830 0.000103 -0.000045 15 H 0.002576 -0.000071 0.000044 -0.000067 0.000000 0.000000 16 H -0.001585 0.000127 0.002023 0.000025 0.000003 0.000000 7 8 9 10 11 12 1 C 0.264455 -0.040488 -0.071093 0.002196 -0.001996 -0.000003 2 H -0.050476 0.000518 0.003428 -0.000030 -0.000061 0.000000 3 H -0.049074 0.002115 -0.001167 0.000004 0.001621 -0.000025 4 C -0.084765 -0.000983 0.263907 -0.042555 -0.069248 0.002569 5 H -0.002439 0.002461 -0.049266 -0.000595 0.001090 -0.000053 6 H 0.003673 -0.000016 -0.050233 -0.000558 0.000792 -0.000055 7 C 5.271666 0.398280 0.004369 -0.000058 -0.003300 0.000031 8 H 0.398280 0.456213 0.000289 -0.000009 -0.000007 -0.000001 9 C 0.004369 0.000289 5.253941 0.404296 0.547561 -0.052787 10 H -0.000058 -0.000009 0.404296 0.466386 -0.044999 -0.002797 11 C -0.003300 -0.000007 0.547561 -0.044999 5.208003 0.396980 12 H 0.000031 -0.000001 -0.052787 -0.002797 0.396980 0.469712 13 H 0.001556 0.000087 -0.048619 0.002183 0.394854 -0.021072 14 C 0.546584 -0.039790 0.000093 0.000000 -0.001603 0.000015 15 H -0.050912 -0.002193 0.000000 0.000000 0.000009 0.000000 16 H -0.055831 0.002296 -0.000004 0.000000 -0.000025 0.000000 13 14 15 16 1 C -0.001658 -0.079160 0.002576 -0.001585 2 H 0.000124 -0.000595 -0.000071 0.000127 3 H 0.000410 0.001947 0.000044 0.002023 4 C -0.003631 0.001830 -0.000067 0.000025 5 H 0.000062 0.000103 0.000000 0.000003 6 H 0.000054 -0.000045 0.000000 0.000000 7 C 0.001556 0.546584 -0.050912 -0.055831 8 H 0.000087 -0.039790 -0.002193 0.002296 9 C -0.048619 0.000093 0.000000 -0.000004 10 H 0.002183 0.000000 0.000000 0.000000 11 C 0.394854 -0.001603 0.000009 -0.000025 12 H -0.021072 0.000015 0.000000 0.000000 13 H 0.450751 0.002514 0.000011 0.000275 14 C 0.002514 5.197715 0.396766 0.400350 15 H 0.000011 0.396766 0.465355 -0.021716 16 H 0.000275 0.400350 -0.021716 0.472040 Mulliken atomic charges: 1 1 C -0.469806 2 H 0.230323 3 H 0.220651 4 C -0.446072 5 H 0.216598 6 H 0.223605 7 C -0.193757 8 H 0.221226 9 C -0.204714 10 H 0.216537 11 C -0.429670 12 H 0.207487 13 H 0.222097 14 C -0.426722 15 H 0.210196 16 H 0.202022 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.018832 2 H 0.000000 3 H 0.000000 4 C -0.005869 5 H 0.000000 6 H 0.000000 7 C 0.027469 8 H 0.000000 9 C 0.011822 10 H 0.000000 11 C -0.000085 12 H 0.000000 13 H 0.000000 14 C -0.014505 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 702.2945 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1282 Y= -0.5196 Z= -0.0292 Tot= 0.5360 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0978 YY= -37.8963 ZZ= -38.9887 XY= -1.4903 XZ= -0.7011 YZ= 0.9616 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4368 YY= 0.7646 ZZ= -0.3277 XY= -1.4903 XZ= -0.7011 YZ= 0.9616 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3169 YYY= 0.1536 ZZZ= -0.6337 XYY= 1.6937 XXY= 5.1632 XXZ= -4.5679 XZZ= -4.3060 YZZ= -1.6716 YYZ= 1.5568 XYZ= -0.5718 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.5009 YYYY= -260.9102 ZZZZ= -88.6136 XXXY= -16.2392 XXXZ= -5.0975 YYYX= 5.9712 YYYZ= 0.4049 ZZZX= -0.1222 ZZZY= 3.3070 XXYY= -137.9756 XXZZ= -116.5726 YYZZ= -60.3634 XXYZ= -2.5567 YYXZ= 0.1714 ZZXY= -5.1110 N-N= 2.209238663169D+02 E-N=-9.800773173662D+02 KE= 2.312727033739D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|15-Feb-2011|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.8956577811,-1.083504 9444,0.6818370345|H,-1.3450695376,-2.061030739,0.8419155381|H,-0.84773 08806,-0.5924595418,1.6470912355|C,0.5267434856,-1.3148812675,0.130220 3724|H,0.4522379593,-1.7615233117,-0.8591184409|H,1.0250316865,-2.0513 647482,0.7563309051|C,-1.7844042318,-0.3057720961,-0.2616518922|H,-1.7 189314531,-0.5931473965,-1.2973607049|C,1.4205757836,-0.096874353,0.04 49091324|H,2.4030961377,-0.3014090798,-0.346428837|C,1.1238761812,1.13 32939759,0.4057373103|H,1.8431303282,1.9251151073,0.3157732907|H,0.160 9683666,1.4077585959,0.7851704449|C,-2.6258658765,0.6400656293,0.09892 33297|H,-3.2541087304,1.1397120408,-0.6134489814|H,-2.7225233674,0.954 7476489,1.1223303428||Version=IA32W-G03RevE.01|State=1-A|HF=-231.68916 01|RMSD=8.983e-009|RMSF=4.754e-005|Thermal=0.|Dipole=0.0408446,-0.2066 166,-0.0103036|PG=C01 [X(C6H10)]||@ HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 15 19:19:21 2011.