Entering Link 1 = C:\G03W\l1.exe PID= 3984. 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 ****************************************** %NoSave ------------------------------------ # opt rb3lyp/3-21g geom=connectivity ------------------------------------ 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-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=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ---------- [No Title] ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.00785 1.61758 -0.68563 C 0.20053 1.13955 0.494 C 0.24939 -0.60448 0.68411 C -0.55794 -1.08252 1.86373 C 2.06002 2.4417 -0.61762 C -1.99047 -2.20455 1.77114 H 0.6921 1.23578 -1.65842 H 0.56425 1.61805 1.41358 H -0.87972 1.44898 0.37211 H -0.40806 -1.46941 -0.97813 H 1.30096 -0.9057 0.80276 H -0.24218 -0.70072 2.83652 H 2.86206 2.88919 -1.91059 H 2.40999 2.84493 0.33012 H -2.53965 -2.51097 2.65648 H -2.34044 -2.60779 0.82339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5073 estimate D2E/DX2 ! ! R2 R(1,5) 1.3382 estimate D2E/DX2 ! ! R3 R(1,7) 1.0917 estimate D2E/DX2 ! ! R4 R(2,3) 1.755 estimate D2E/DX2 ! ! R5 R(2,8) 1.0986 estimate D2E/DX2 ! ! R6 R(2,9) 1.1303 estimate D2E/DX2 ! ! R7 R(3,4) 1.5073 estimate D2E/DX2 ! ! R8 R(3,10) 1.9858 estimate D2E/DX2 ! ! R9 R(3,11) 1.1003 estimate D2E/DX2 ! ! R10 R(4,6) 1.822 estimate D2E/DX2 ! ! R11 R(4,12) 1.0917 estimate D2E/DX2 ! ! R12 R(5,13) 1.586 estimate D2E/DX2 ! ! R13 R(5,14) 1.0878 estimate D2E/DX2 ! ! R14 R(6,15) 1.086 estimate D2E/DX2 ! ! R15 R(6,16) 1.0878 estimate D2E/DX2 ! ! A1 A(2,1,5) 125.2167 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.566 estimate D2E/DX2 ! ! A3 A(5,1,7) 119.2138 estimate D2E/DX2 ! ! A4 A(1,2,3) 112.6457 estimate D2E/DX2 ! ! A5 A(1,2,8) 109.8549 estimate D2E/DX2 ! ! A6 A(1,2,9) 109.9192 estimate D2E/DX2 ! ! A7 A(3,2,8) 109.4471 estimate D2E/DX2 ! ! A8 A(3,2,9) 108.0798 estimate D2E/DX2 ! ! A9 A(8,2,9) 106.7049 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.6457 estimate D2E/DX2 ! ! A11 A(2,3,10) 109.4471 estimate D2E/DX2 ! ! A12 A(2,3,11) 108.0798 estimate D2E/DX2 ! ! A13 A(4,3,10) 109.8549 estimate D2E/DX2 ! ! A14 A(4,3,11) 109.9192 estimate D2E/DX2 ! ! A15 A(10,3,11) 106.7049 estimate D2E/DX2 ! ! A16 A(3,4,6) 125.2167 estimate D2E/DX2 ! ! A17 A(3,4,12) 115.566 estimate D2E/DX2 ! ! A18 A(6,4,12) 119.2138 estimate D2E/DX2 ! ! A19 A(1,5,13) 122.0011 estimate D2E/DX2 ! ! A20 A(1,5,14) 121.7029 estimate D2E/DX2 ! ! A21 A(13,5,14) 116.2956 estimate D2E/DX2 ! ! A22 A(4,6,15) 122.0011 estimate D2E/DX2 ! ! A23 A(4,6,16) 121.7029 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.2956 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -118.7388 estimate D2E/DX2 ! ! D2 D(5,1,2,8) 3.5509 estimate D2E/DX2 ! ! D3 D(5,1,2,9) 120.6744 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 60.5665 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -177.1438 estimate D2E/DX2 ! ! D6 D(7,1,2,9) -60.0203 estimate D2E/DX2 ! ! D7 D(2,1,5,13) 179.5897 estimate D2E/DX2 ! ! D8 D(2,1,5,14) -0.6444 estimate D2E/DX2 ! ! D9 D(7,1,5,13) 0.3077 estimate D2E/DX2 ! ! D10 D(7,1,5,14) -179.9264 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -180.0 estimate D2E/DX2 ! ! D12 D(1,2,3,10) -57.481 estimate D2E/DX2 ! ! D13 D(1,2,3,11) 58.3637 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 57.481 estimate D2E/DX2 ! ! D15 D(8,2,3,10) 180.0 estimate D2E/DX2 ! ! D16 D(8,2,3,11) -64.1553 estimate D2E/DX2 ! ! D17 D(9,2,3,4) -58.3637 estimate D2E/DX2 ! ! D18 D(9,2,3,10) 64.1553 estimate D2E/DX2 ! ! D19 D(9,2,3,11) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,6) 118.7388 estimate D2E/DX2 ! ! D21 D(2,3,4,12) -60.5665 estimate D2E/DX2 ! ! D22 D(10,3,4,6) -3.5509 estimate D2E/DX2 ! ! D23 D(10,3,4,12) 177.1438 estimate D2E/DX2 ! ! D24 D(11,3,4,6) -120.6744 estimate D2E/DX2 ! ! D25 D(11,3,4,12) 60.0203 estimate D2E/DX2 ! ! D26 D(3,4,6,15) -179.5897 estimate D2E/DX2 ! ! D27 D(3,4,6,16) 0.6444 estimate D2E/DX2 ! ! D28 D(12,4,6,15) -0.3077 estimate D2E/DX2 ! ! D29 D(12,4,6,16) 179.9264 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 1.007855 1.617583 -0.685629 2 6 0 0.200529 1.139548 0.493997 3 6 0 0.249391 -0.604481 0.684108 4 6 0 -0.557935 -1.082516 1.863734 5 6 0 2.060020 2.441695 -0.617617 6 6 0 -1.990467 -2.204551 1.771135 7 1 0 0.692101 1.235784 -1.658416 8 1 0 0.564246 1.618047 1.413582 9 1 0 -0.879715 1.448984 0.372115 10 1 0 -0.408064 -1.469415 -0.978133 11 1 0 1.300965 -0.905704 0.802756 12 1 0 -0.242181 -0.700717 2.836521 13 1 0 2.862060 2.889189 -1.910591 14 1 0 2.409990 2.844931 0.330124 15 1 0 -2.539653 -2.510966 2.656481 16 1 0 -2.340437 -2.607787 0.823394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507253 0.000000 3 C 2.718274 1.755040 0.000000 4 C 4.030072 2.718274 1.507253 0.000000 5 C 1.338222 2.527643 3.775189 5.042901 0.000000 6 C 5.443742 4.196968 2.959529 1.822000 6.610611 7 H 1.091689 2.209929 3.011641 4.398027 2.099687 8 H 2.145571 1.098585 2.360275 2.958879 2.653583 9 H 2.170292 1.130280 2.364093 2.955835 3.256852 10 H 3.408803 3.056835 1.985800 2.871996 4.638770 11 H 2.944177 2.342935 1.100282 2.147661 3.714660 12 H 4.398027 3.011641 2.209929 1.091689 5.206337 13 H 2.560389 3.990869 5.075847 6.458818 1.585970 14 H 2.122291 2.795873 4.085576 5.156101 1.087792 15 H 6.387442 5.050859 3.911995 2.568292 7.510363 16 H 5.598389 4.539551 3.277170 2.566334 6.851116 6 7 8 9 10 6 C 0.000000 7 H 5.549224 0.000000 8 H 4.611578 3.098329 0.000000 9 H 4.066859 2.576648 1.788368 0.000000 10 H 3.256209 2.998541 4.024687 3.250027 0.000000 11 H 3.668553 3.318742 2.699108 3.238112 2.531820 12 H 2.540289 4.982707 2.837559 3.331810 3.894868 13 H 7.940296 2.739719 4.236257 4.613655 5.528165 14 H 6.851116 3.081361 2.466961 3.573876 5.316629 15 H 1.085971 6.565112 5.312977 4.863632 4.340382 16 H 1.087792 5.488961 5.161703 4.335291 2.876709 11 12 13 14 15 11 H 0.000000 12 H 2.561156 0.000000 13 H 4.919398 6.712585 0.000000 14 H 3.939616 5.087991 2.286292 0.000000 15 H 4.556699 2.930493 8.899343 7.654837 0.000000 16 H 4.019617 3.477395 8.047197 7.248586 1.846421 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.005438 0.429856 -0.217792 2 6 0 -0.715896 -0.288271 -0.523056 3 6 0 0.583724 0.164135 0.566202 4 6 0 1.873266 -0.553991 0.260938 5 6 0 -3.152758 -0.161110 0.136120 6 6 0 3.435351 0.250614 -0.220916 7 1 0 -1.966652 1.518537 -0.288877 8 1 0 -0.872998 -1.374448 -0.473807 9 1 0 -0.385935 -0.055257 -1.578690 10 1 0 0.867701 2.127508 0.477180 11 1 0 0.262521 -0.062694 1.593820 12 1 0 1.834480 -1.642673 0.332024 13 1 0 -4.465323 0.671925 0.450009 14 1 0 -3.236516 -1.242376 0.220624 15 1 0 4.334112 -0.319796 -0.435847 16 1 0 3.519110 1.331879 -0.305419 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8735643 1.1276315 1.1074632 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 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 194.3126445923 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= 402 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= 402 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= 5709084. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 6 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -233.006425339 A.U. after 16 cycles Convg = 0.9391D-08 -V/T = 2.0159 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 -- -10.19739 -10.18206 -10.16497 -10.15688 -10.15653 Alpha occ. eigenvalues -- -10.13586 -0.79925 -0.74958 -0.67439 -0.64260 Alpha occ. eigenvalues -- -0.55372 -0.55233 -0.45447 -0.43960 -0.42869 Alpha occ. eigenvalues -- -0.40110 -0.38536 -0.37128 -0.36127 -0.31495 Alpha occ. eigenvalues -- -0.26684 -0.26221 -0.20446 Alpha virt. eigenvalues -- -0.06084 -0.05701 0.01349 0.01614 0.08327 Alpha virt. eigenvalues -- 0.13041 0.14089 0.15303 0.16472 0.17889 Alpha virt. eigenvalues -- 0.18987 0.19884 0.19938 0.22458 0.30131 Alpha virt. eigenvalues -- 0.31628 0.42091 0.63548 0.65653 0.67571 Alpha virt. eigenvalues -- 0.70500 0.71511 0.73869 0.74362 0.75023 Alpha virt. eigenvalues -- 0.77826 0.80813 0.83656 0.85312 0.86919 Alpha virt. eigenvalues -- 0.87965 0.91256 0.91869 0.95643 1.00853 Alpha virt. eigenvalues -- 1.02719 1.04114 1.04333 1.07283 1.07656 Alpha virt. eigenvalues -- 1.09093 1.12800 1.17894 1.31159 1.33814 Alpha virt. eigenvalues -- 1.40637 1.44647 1.59911 1.74786 1.80970 Alpha virt. eigenvalues -- 2.11340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.181958 0.289025 -0.040457 0.001919 0.540762 -0.000003 2 C 0.289025 5.389366 0.256321 -0.051375 -0.074466 -0.000055 3 C -0.040457 0.256321 5.282885 0.285407 0.000275 -0.024877 4 C 0.001919 -0.051375 0.285407 5.242611 -0.000017 0.465930 5 C 0.540762 -0.074466 0.000275 -0.000017 5.144585 0.000000 6 C -0.000003 -0.000055 -0.024877 0.465930 0.000000 5.276259 7 H 0.376916 -0.045386 0.000461 0.000021 -0.040059 0.000000 8 H -0.047133 0.348755 -0.027175 0.001315 -0.001653 -0.000001 9 H -0.041334 0.354201 -0.028191 0.001522 0.001512 0.000317 10 H -0.000577 -0.007540 0.230141 -0.008590 0.000037 -0.004081 11 H 0.001606 -0.040671 0.341343 -0.057363 0.000634 0.000594 12 H -0.000021 0.000895 -0.058634 0.349059 0.000002 -0.021746 13 H -0.017751 0.001566 -0.000015 0.000000 0.311781 0.000000 14 H -0.066204 -0.003271 -0.000020 0.000001 0.376041 0.000000 15 H 0.000000 -0.000010 0.000634 -0.019724 0.000000 0.346959 16 H 0.000000 -0.000020 0.000513 -0.019945 0.000000 0.352959 7 8 9 10 11 12 1 C 0.376916 -0.047133 -0.041334 -0.000577 0.001606 -0.000021 2 C -0.045386 0.348755 0.354201 -0.007540 -0.040671 0.000895 3 C 0.000461 -0.027175 -0.028191 0.230141 0.341343 -0.058634 4 C 0.000021 0.001315 0.001522 -0.008590 -0.057363 0.349059 5 C -0.040059 -0.001653 0.001512 0.000037 0.000634 0.000002 6 C 0.000000 -0.000001 0.000317 -0.004081 0.000594 -0.021746 7 H 0.495395 0.003381 -0.001631 0.002722 0.000019 0.000003 8 H 0.003381 0.545765 -0.029290 0.000437 0.000325 0.001375 9 H -0.001631 -0.029290 0.522102 -0.000600 0.001968 0.000010 10 H 0.002722 0.000437 -0.000600 0.832317 -0.006960 0.000794 11 H 0.000019 0.000325 0.001968 -0.006960 0.530972 0.001123 12 H 0.000003 0.001375 0.000010 0.000794 0.001123 0.521402 13 H -0.004008 -0.000026 -0.000031 0.000000 -0.000001 0.000000 14 H 0.003191 0.004875 0.000015 0.000001 0.000025 0.000000 15 H 0.000000 0.000001 -0.000002 0.000087 -0.000021 0.000613 16 H 0.000000 0.000001 0.000000 0.003393 -0.000027 0.000786 13 14 15 16 1 C -0.017751 -0.066204 0.000000 0.000000 2 C 0.001566 -0.003271 -0.000010 -0.000020 3 C -0.000015 -0.000020 0.000634 0.000513 4 C 0.000000 0.000001 -0.019724 -0.019945 5 C 0.311781 0.376041 0.000000 0.000000 6 C 0.000000 0.000000 0.346959 0.352959 7 H -0.004008 0.003191 0.000000 0.000000 8 H -0.000026 0.004875 0.000001 0.000001 9 H -0.000031 0.000015 -0.000002 0.000000 10 H 0.000000 0.000001 0.000087 0.003393 11 H -0.000001 0.000025 -0.000021 -0.000027 12 H 0.000000 0.000000 0.000613 0.000786 13 H 0.666346 -0.017899 0.000000 0.000000 14 H -0.017899 0.516066 0.000000 0.000000 15 H 0.000000 0.000000 0.516446 -0.037619 16 H 0.000000 0.000000 -0.037619 0.499352 Mulliken atomic charges: 1 1 C -0.178706 2 C -0.417335 3 C -0.218610 4 C -0.190770 5 C -0.259435 6 C -0.392255 7 H 0.208975 8 H 0.199048 9 H 0.219432 10 H -0.041580 11 H 0.226434 12 H 0.204340 13 H 0.060040 14 H 0.187180 15 H 0.192636 16 H 0.200606 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.030269 2 C 0.001145 3 C -0.033756 4 C 0.013569 5 C -0.012214 6 C 0.000986 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1093.0258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2096 Y= -1.1087 Z= -0.1728 Tot= 1.1415 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7493 YY= -36.7560 ZZ= -41.9805 XY= 0.4562 XZ= -1.6026 YZ= -1.1410 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4126 YY= 2.4060 ZZ= -2.8186 XY= 0.4562 XZ= -1.6026 YZ= -1.1410 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.2978 YYY= -3.4760 ZZZ= -0.9953 XYY= -0.1333 XXY= 2.0955 XXZ= -3.9983 XZZ= -0.6768 YZZ= -1.6301 YYZ= -0.8102 XYZ= -1.1942 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1219.1262 YYYY= -121.4154 ZZZZ= -91.8277 XXXY= 0.7161 XXXZ= -50.8113 YYYX= 3.5694 YYYZ= -3.7680 ZZZX= 1.0528 ZZZY= -2.9294 XXYY= -220.6626 XXZZ= -268.6516 YYZZ= -40.9560 XXYZ= -2.0295 YYXZ= -1.0611 ZZXY= 0.1983 N-N= 1.943126445923D+02 E-N=-9.255790704418D+02 KE= 2.293502106655D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009510330 -0.001285482 -0.015326462 2 6 -0.018527423 -0.029626564 -0.002353334 3 6 -0.032019239 0.013973164 -0.031535676 4 6 -0.113262200 -0.087132943 -0.031024522 5 6 0.030223926 0.015027317 -0.060337531 6 6 0.112377654 0.089972061 0.007887867 7 1 -0.000392089 0.000039542 0.003649015 8 1 0.001214152 -0.008042204 0.002670794 9 1 0.018236257 -0.012157245 0.001613521 10 1 0.025419387 0.032882660 0.060387388 11 1 -0.002838139 0.000294890 -0.011636986 12 1 -0.007605925 -0.005746284 0.002009444 13 1 -0.048540645 -0.026624791 0.077806726 14 1 0.006522860 0.003786304 -0.005778836 15 1 0.008491460 0.006697198 0.006010913 16 1 0.011189633 0.007942375 -0.004042320 ------------------------------------------------------------------- Cartesian Forces: Max 0.113262200 RMS 0.037211826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.168755407 RMS 0.026889295 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 0.00230 0.00487 0.00670 Eigenvalues --- 0.00670 0.01600 0.02906 0.02906 0.04041 Eigenvalues --- 0.04041 0.04409 0.05407 0.05407 0.09327 Eigenvalues --- 0.09327 0.09370 0.12839 0.12839 0.13224 Eigenvalues --- 0.15604 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21946 0.21946 0.22000 Eigenvalues --- 0.22000 0.30544 0.31628 0.31628 0.33651 Eigenvalues --- 0.33839 0.34618 0.34618 0.35069 0.35069 Eigenvalues --- 0.35282 0.576051000.000001000.000001000.00000 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=-1.71096160D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.06012327 RMS(Int)= 0.00172423 Iteration 2 RMS(Cart)= 0.00254518 RMS(Int)= 0.00001426 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00001426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84829 -0.00431 0.00000 -0.00340 -0.00340 2.84489 R2 2.52887 -0.01349 0.00000 -0.00694 -0.00694 2.52193 R3 2.06299 -0.00315 0.00000 -0.00234 -0.00234 2.06065 R4 3.31654 -0.05868 0.00000 -0.06897 -0.06897 3.24757 R5 2.07602 -0.00087 0.00000 -0.00065 -0.00065 2.07537 R6 2.13592 -0.02093 0.00000 -0.01689 -0.01689 2.11903 R7 2.84829 -0.02470 0.00000 -0.01949 -0.01949 2.82880 R8 3.75262 -0.07329 0.00000 -0.13095 -0.13095 3.62166 R9 2.07923 -0.00405 0.00000 -0.00307 -0.00307 2.07617 R10 3.44308 -0.16876 0.00000 -0.21391 -0.21391 3.22917 R11 2.06299 -0.00242 0.00000 -0.00180 -0.00180 2.06120 R12 2.99705 -0.09549 0.00000 -0.13866 -0.13866 2.85839 R13 2.05563 -0.00153 0.00000 -0.00113 -0.00113 2.05450 R14 2.05219 -0.00128 0.00000 -0.00094 -0.00094 2.05125 R15 2.05563 -0.00302 0.00000 -0.00223 -0.00223 2.05340 A1 2.18544 -0.00682 0.00000 -0.00671 -0.00671 2.17874 A2 2.01701 0.00148 0.00000 0.00111 0.00111 2.01812 A3 2.08067 0.00534 0.00000 0.00560 0.00560 2.08627 A4 1.96604 -0.00603 0.00000 -0.00658 -0.00658 1.95946 A5 1.91733 0.00644 0.00000 0.00827 0.00822 1.92555 A6 1.91845 0.00450 0.00000 0.00585 0.00581 1.92427 A7 1.91021 -0.00460 0.00000 -0.00729 -0.00728 1.90294 A8 1.88635 -0.00238 0.00000 -0.00442 -0.00441 1.88194 A9 1.86235 0.00236 0.00000 0.00453 0.00447 1.86683 A10 1.96604 -0.00005 0.00000 0.00057 0.00056 1.96660 A11 1.91021 -0.00336 0.00000 -0.00584 -0.00585 1.90436 A12 1.88635 -0.00038 0.00000 0.00025 0.00022 1.88657 A13 1.91733 0.00022 0.00000 -0.00038 -0.00038 1.91695 A14 1.91845 0.00646 0.00000 0.01033 0.01032 1.92877 A15 1.86235 -0.00309 0.00000 -0.00528 -0.00529 1.85706 A16 2.18544 -0.00567 0.00000 -0.00557 -0.00557 2.17987 A17 2.01701 0.01257 0.00000 0.01409 0.01409 2.03110 A18 2.08067 -0.00691 0.00000 -0.00853 -0.00853 2.07215 A19 2.12932 -0.00643 0.00000 -0.00747 -0.00747 2.12185 A20 2.12412 0.01285 0.00000 0.01492 0.01492 2.13904 A21 2.02974 -0.00642 0.00000 -0.00745 -0.00745 2.02229 A22 2.12932 -0.00724 0.00000 -0.00841 -0.00841 2.12091 A23 2.12412 -0.01075 0.00000 -0.01248 -0.01248 2.11163 A24 2.02974 0.01799 0.00000 0.02089 0.02089 2.05063 D1 -2.07238 0.00063 0.00000 0.00096 0.00096 -2.07142 D2 0.06197 -0.00480 0.00000 -0.00699 -0.00703 0.05495 D3 2.10617 0.00455 0.00000 0.00688 0.00691 2.11308 D4 1.05709 0.00069 0.00000 0.00107 0.00107 1.05816 D5 -3.09174 -0.00474 0.00000 -0.00688 -0.00691 -3.09866 D6 -1.04755 0.00461 0.00000 0.00699 0.00702 -1.04053 D7 3.13443 0.00052 0.00000 0.00101 0.00101 3.13544 D8 -0.01125 0.00034 0.00000 0.00067 0.00067 -0.01058 D9 0.00537 0.00049 0.00000 0.00093 0.00093 0.00630 D10 -3.14031 0.00031 0.00000 0.00058 0.00058 -3.13972 D11 3.14159 0.00355 0.00000 0.00619 0.00619 -3.13540 D12 -1.00323 0.00139 0.00000 0.00190 0.00190 -1.00133 D13 1.01864 -0.00428 0.00000 -0.00736 -0.00735 1.01129 D14 1.00323 0.00274 0.00000 0.00535 0.00534 1.00857 D15 3.14159 0.00057 0.00000 0.00105 0.00104 -3.14055 D16 -1.11972 -0.00510 0.00000 -0.00820 -0.00820 -1.12792 D17 -1.01864 0.00370 0.00000 0.00629 0.00629 -1.01235 D18 1.11972 0.00154 0.00000 0.00199 0.00200 1.12172 D19 3.14159 -0.00413 0.00000 -0.00726 -0.00725 3.13434 D20 2.07238 -0.00319 0.00000 -0.00607 -0.00608 2.06630 D21 -1.05709 -0.00293 0.00000 -0.00556 -0.00557 -1.06266 D22 -0.06197 0.00100 0.00000 0.00132 0.00132 -0.06066 D23 3.09174 0.00126 0.00000 0.00183 0.00183 3.09357 D24 -2.10617 0.00081 0.00000 0.00186 0.00187 -2.10430 D25 1.04755 0.00107 0.00000 0.00237 0.00238 1.04993 D26 -3.13443 -0.00043 0.00000 -0.00091 -0.00092 -3.13535 D27 0.01125 0.00021 0.00000 0.00049 0.00049 0.01174 D28 -0.00537 -0.00057 0.00000 -0.00130 -0.00129 -0.00666 D29 3.14031 0.00006 0.00000 0.00011 0.00011 3.14042 Item Value Threshold Converged? Maximum Force 0.168755 0.000450 NO RMS Force 0.026889 0.000300 NO Maximum Displacement 0.175638 0.001800 NO RMS Displacement 0.062084 0.001200 NO Predicted change in Energy=-6.083994D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.987876 1.584016 -0.682701 2 6 0 0.182393 1.111169 0.497978 3 6 0 0.234497 -0.596926 0.679840 4 6 0 -0.570603 -1.077931 1.846577 5 6 0 2.038259 2.404002 -0.609658 6 6 0 -1.914480 -2.128059 1.740613 7 1 0 0.670782 1.201836 -1.653510 8 1 0 0.547053 1.580888 1.421295 9 1 0 -0.891624 1.411283 0.380384 10 1 0 -0.399697 -1.419105 -0.930999 11 1 0 1.285949 -0.896620 0.787939 12 1 0 -0.268344 -0.710760 2.828175 13 1 0 2.800630 2.826504 -1.845870 14 1 0 2.397430 2.812270 0.331779 15 1 0 -2.463441 -2.438098 2.624225 16 1 0 -2.247977 -2.514843 0.781497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505453 0.000000 3 C 2.679666 1.718540 0.000000 4 C 3.988994 2.679158 1.496939 0.000000 5 C 1.334548 2.518434 3.731211 4.996310 0.000000 6 C 5.298644 4.053840 2.843890 1.708801 6.456586 7 H 1.090450 2.208086 2.978324 4.357635 2.098768 8 H 2.149683 1.098239 2.321707 2.915363 2.650657 9 H 2.166219 1.121342 2.321794 2.906710 3.248059 10 H 3.317491 2.963628 1.916503 2.803664 4.545662 11 H 2.899170 2.309357 1.098659 2.144848 3.662425 12 H 4.378394 2.992058 2.209332 1.090738 5.180816 13 H 2.486527 3.910391 4.968312 6.343815 1.512593 14 H 2.127116 2.797812 4.052413 5.122256 1.087193 15 H 6.246979 4.911076 3.801238 2.457158 7.359975 16 H 5.423584 4.374363 3.138697 2.452080 6.670995 6 7 8 9 10 6 C 0.000000 7 H 5.412195 0.000000 8 H 4.462891 3.100552 0.000000 9 H 3.927264 2.573267 1.783832 0.000000 10 H 3.151935 2.921862 3.928051 3.157976 0.000000 11 H 3.559041 3.277594 2.661796 3.199115 2.463562 12 H 2.429257 4.962407 2.809953 3.298973 3.827583 13 H 7.722876 2.685666 4.159872 4.537818 5.394838 14 H 6.707029 3.084832 2.475327 3.575333 5.227147 15 H 1.085473 6.432067 5.163561 4.724739 4.235209 16 H 1.086612 5.316212 4.999655 4.173134 2.747621 11 12 13 14 15 11 H 0.000000 12 H 2.571563 0.000000 13 H 4.805504 6.616459 0.000000 14 H 3.898633 5.074454 2.214707 0.000000 15 H 4.450396 2.800668 8.683791 7.513304 0.000000 16 H 3.886813 3.370839 7.805221 7.082386 1.856869 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.970916 0.429962 -0.213938 2 6 0 -0.682465 -0.286376 -0.519130 3 6 0 0.584321 0.168201 0.549510 4 6 0 1.872441 -0.532615 0.248793 5 6 0 -3.109416 -0.167907 0.142976 6 6 0 3.324459 0.243989 -0.207858 7 1 0 -1.935207 1.517268 -0.288588 8 1 0 -0.827316 -1.373461 -0.460878 9 1 0 -0.348722 -0.056393 -1.564660 10 1 0 0.837842 2.065310 0.451092 11 1 0 0.258797 -0.048432 1.576231 12 1 0 1.860291 -1.620891 0.321032 13 1 0 -4.361606 0.626591 0.440854 14 1 0 -3.199664 -1.247488 0.234346 15 1 0 4.227479 -0.320046 -0.419217 16 1 0 3.377562 1.326011 -0.292331 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3035626 1.1756741 1.1540959 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 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 197.4717139750 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= 402 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= 402 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= 5709079. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 4 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -233.071930156 A.U. after 13 cycles Convg = 0.6542D-08 -V/T = 2.0153 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006924025 -0.001019955 -0.011573153 2 6 -0.015631308 -0.031135310 -0.001841998 3 6 -0.028713307 0.012164596 -0.040175716 4 6 -0.119797551 -0.091900539 -0.026416581 5 6 0.035728471 0.018614626 -0.064727443 6 6 0.116224224 0.092245506 0.009950855 7 1 -0.000402267 -0.000079929 0.002871599 8 1 0.001435682 -0.006267061 0.001915951 9 1 0.013907656 -0.009274997 0.001049615 10 1 0.026379039 0.033678120 0.063656651 11 1 -0.002297893 -0.000396061 -0.010520213 12 1 -0.005304136 -0.004176345 0.001017529 13 1 -0.048166856 -0.026326987 0.077862638 14 1 0.004681278 0.002610822 -0.004669040 15 1 0.006507814 0.005068862 0.003940677 16 1 0.008525129 0.006194653 -0.002341371 ------------------------------------------------------------------- Cartesian Forces: Max 0.119797551 RMS 0.038491311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.167554564 RMS 0.026365419 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= 1.08D+00 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 1.41421. Iteration 1 RMS(Cart)= 0.07301274 RMS(Int)= 0.01247712 Iteration 2 RMS(Cart)= 0.01860815 RMS(Int)= 0.00005160 Iteration 3 RMS(Cart)= 0.00002445 RMS(Int)= 0.00004886 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84489 -0.00242 -0.00481 0.00000 -0.00481 2.84009 R2 2.52193 -0.00878 -0.00982 0.00000 -0.00982 2.51211 R3 2.06065 -0.00241 -0.00331 0.00000 -0.00331 2.05734 R4 3.24757 -0.05261 -0.09755 0.00000 -0.09755 3.15002 R5 2.07537 -0.00059 -0.00092 0.00000 -0.00092 2.07445 R6 2.11903 -0.01591 -0.02389 0.00000 -0.02389 2.09514 R7 2.82880 -0.01649 -0.02756 0.00000 -0.02756 2.80124 R8 3.62166 -0.07668 -0.18520 0.00000 -0.18520 3.43647 R9 2.07617 -0.00313 -0.00434 0.00000 -0.00434 2.07183 R10 3.22917 -0.16755 -0.30252 0.00000 -0.30252 2.92664 R11 2.06120 -0.00196 -0.00254 0.00000 -0.00254 2.05866 R12 2.85839 -0.09526 -0.19610 0.00000 -0.19610 2.66229 R13 2.05450 -0.00152 -0.00160 0.00000 -0.00160 2.05290 R14 2.05125 -0.00153 -0.00133 0.00000 -0.00133 2.04992 R15 2.05340 -0.00276 -0.00315 0.00000 -0.00315 2.05025 A1 2.17874 -0.00462 -0.00949 0.00000 -0.00949 2.16925 A2 2.01812 0.00065 0.00157 0.00000 0.00157 2.01969 A3 2.08627 0.00396 0.00792 0.00000 0.00792 2.09419 A4 1.95946 -0.00418 -0.00930 0.00000 -0.00929 1.95017 A5 1.92555 0.00454 0.01163 0.00000 0.01148 1.93703 A6 1.92427 0.00331 0.00822 0.00000 0.00810 1.93236 A7 1.90294 -0.00371 -0.01029 0.00000 -0.01024 1.89269 A8 1.88194 -0.00187 -0.00623 0.00000 -0.00620 1.87574 A9 1.86683 0.00199 0.00633 0.00000 0.00612 1.87295 A10 1.96660 0.00093 0.00079 0.00000 0.00074 1.96734 A11 1.90436 -0.00321 -0.00827 0.00000 -0.00830 1.89607 A12 1.88657 -0.00018 0.00031 0.00000 0.00021 1.88678 A13 1.91695 -0.00037 -0.00054 0.00000 -0.00055 1.91641 A14 1.92877 0.00534 0.01460 0.00000 0.01457 1.94334 A15 1.85706 -0.00280 -0.00749 0.00000 -0.00752 1.84954 A16 2.17987 -0.00380 -0.00788 0.00000 -0.00788 2.17199 A17 2.03110 0.00864 0.01993 0.00000 0.01993 2.05103 A18 2.07215 -0.00484 -0.01206 0.00000 -0.01206 2.06009 A19 2.12185 -0.00463 -0.01056 0.00000 -0.01056 2.11129 A20 2.13904 0.00945 0.02110 0.00000 0.02110 2.16014 A21 2.02229 -0.00481 -0.01054 0.00000 -0.01054 2.01175 A22 2.12091 -0.00517 -0.01190 0.00000 -0.01190 2.10901 A23 2.11163 -0.00813 -0.01765 0.00000 -0.01765 2.09398 A24 2.05063 0.01330 0.02955 0.00000 0.02954 2.08018 D1 -2.07142 0.00064 0.00136 0.00000 0.00137 -2.07005 D2 0.05495 -0.00377 -0.00994 0.00000 -0.01006 0.04489 D3 2.11308 0.00351 0.00977 0.00000 0.00988 2.12296 D4 1.05816 0.00064 0.00152 0.00000 0.00153 1.05969 D5 -3.09866 -0.00376 -0.00978 0.00000 -0.00990 -3.10855 D6 -1.04053 0.00351 0.00993 0.00000 0.01004 -1.03049 D7 3.13544 0.00036 0.00143 0.00000 0.00143 3.13687 D8 -0.01058 0.00024 0.00094 0.00000 0.00094 -0.00964 D9 0.00630 0.00038 0.00131 0.00000 0.00131 0.00761 D10 -3.13972 0.00026 0.00083 0.00000 0.00083 -3.13890 D11 -3.13540 0.00317 0.00876 0.00000 0.00876 -3.12663 D12 -1.00133 0.00103 0.00268 0.00000 0.00269 -0.99865 D13 1.01129 -0.00406 -0.01039 0.00000 -0.01036 1.00093 D14 1.00857 0.00281 0.00755 0.00000 0.00752 1.01609 D15 -3.14055 0.00067 0.00148 0.00000 0.00144 -3.13911 D16 -1.12792 -0.00442 -0.01160 0.00000 -0.01161 -1.13953 D17 -1.01235 0.00340 0.00890 0.00000 0.00890 -1.00344 D18 1.12172 0.00127 0.00282 0.00000 0.00283 1.12455 D19 3.13434 -0.00383 -0.01025 0.00000 -0.01022 3.12412 D20 2.06630 -0.00302 -0.00860 0.00000 -0.00864 2.05766 D21 -1.06266 -0.00285 -0.00788 0.00000 -0.00791 -1.07057 D22 -0.06066 0.00072 0.00186 0.00000 0.00186 -0.05880 D23 3.09357 0.00089 0.00258 0.00000 0.00259 3.09616 D24 -2.10430 0.00119 0.00264 0.00000 0.00268 -2.10162 D25 1.04993 0.00136 0.00337 0.00000 0.00341 1.05334 D26 -3.13535 -0.00030 -0.00129 0.00000 -0.00130 -3.13665 D27 0.01174 0.00011 0.00070 0.00000 0.00069 0.01243 D28 -0.00666 -0.00038 -0.00183 0.00000 -0.00182 -0.00849 D29 3.14042 0.00003 0.00016 0.00000 0.00017 3.14059 Item Value Threshold Converged? Maximum Force 0.167555 0.000450 NO RMS Force 0.026365 0.000300 NO Maximum Displacement 0.249077 0.001800 NO RMS Displacement 0.087403 0.001200 NO Predicted change in Energy=-9.065782D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.960015 1.536971 -0.678852 2 6 0 0.156830 1.070976 0.502874 3 6 0 0.213152 -0.586312 0.672735 4 6 0 -0.589009 -1.071753 1.820889 5 6 0 2.007793 2.351109 -0.598124 6 6 0 -1.807283 -2.020243 1.699695 7 1 0 0.641309 1.154640 -1.647104 8 1 0 0.522566 1.527902 1.431588 9 1 0 -0.908185 1.358130 0.391037 10 1 0 -0.387818 -1.348840 -0.864903 11 1 0 1.264272 -0.883692 0.766153 12 1 0 -0.306222 -0.725893 2.814464 13 1 0 2.714772 2.739456 -1.753177 14 1 0 2.379647 2.765979 0.334484 15 1 0 -2.356133 -2.335767 2.580566 16 1 0 -2.117004 -2.383037 0.725243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502908 0.000000 3 C 2.625438 1.666921 0.000000 4 C 3.931110 2.623876 1.482354 0.000000 5 C 1.329352 2.505394 3.669368 4.930618 0.000000 6 C 5.095999 3.853019 2.681971 1.548714 6.240473 7 H 1.088697 2.205476 2.931875 4.300870 2.097421 8 H 2.155320 1.097750 2.267486 2.854008 2.646375 9 H 2.160282 1.108703 2.262212 2.837372 3.235332 10 H 3.190481 2.832483 1.818501 2.707533 4.415851 11 H 2.835528 2.261961 1.096364 2.140674 3.588594 12 H 4.350537 2.964221 2.208219 1.089393 5.144742 13 H 2.383132 3.796928 4.817041 6.181766 1.408822 14 H 2.133697 2.800411 4.005742 5.074496 1.086347 15 H 6.051343 4.715685 3.647141 2.301645 7.149457 16 H 5.177451 4.141253 2.942891 2.292308 6.416961 6 7 8 9 10 6 C 0.000000 7 H 5.222696 0.000000 8 H 4.253165 3.103509 0.000000 9 H 3.732877 2.568338 1.777250 0.000000 10 H 3.007130 2.817508 3.791874 3.029166 0.000000 11 H 3.405540 3.219734 2.609352 3.144208 2.367722 12 H 2.274035 4.933539 2.771070 3.252462 3.732621 13 H 7.417955 2.611923 4.051711 4.430749 5.208575 14 H 6.504007 3.089485 2.487011 3.577020 5.101874 15 H 1.084769 6.248264 4.953281 4.531607 4.088954 16 H 1.084944 5.074592 4.770922 3.945791 2.566752 11 12 13 14 15 11 H 0.000000 12 H 2.585910 0.000000 13 H 4.645231 6.480617 0.000000 14 H 3.840637 5.055429 2.114554 0.000000 15 H 4.302087 2.616971 8.381724 7.314391 0.000000 16 H 3.699019 3.223337 7.465157 6.847257 1.871267 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.922922 0.429735 -0.208998 2 6 0 -0.635368 -0.283191 -0.513421 3 6 0 0.584775 0.175353 0.525624 4 6 0 1.871081 -0.500252 0.231779 5 6 0 -3.048383 -0.178434 0.152450 6 6 0 3.169206 0.232189 -0.188833 7 1 0 -1.892489 1.515031 -0.289433 8 1 0 -0.762010 -1.371249 -0.441684 9 1 0 -0.296596 -0.057760 -1.544749 10 1 0 0.796191 1.978076 0.414087 11 1 0 0.253029 -0.026608 1.550891 12 1 0 1.897450 -1.586766 0.306415 13 1 0 -4.215817 0.560736 0.427231 14 1 0 -3.146846 -1.255505 0.254295 15 1 0 4.078661 -0.322113 -0.394661 16 1 0 3.178087 1.313750 -0.273998 --------------------------------------------------------------------- Rotational constants (GHZ): 13.9570151 1.2477509 1.2240963 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 202.3257705422 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= 402 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= 402 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= 5709075. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -233.159368785 A.U. after 14 cycles Convg = 0.3416D-08 -V/T = 2.0140 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002925442 -0.000486044 -0.005950163 2 6 -0.011090971 -0.030986818 -0.001461882 3 6 -0.022609716 0.008506811 -0.051971818 4 6 -0.112062916 -0.085948372 -0.018379926 5 6 0.042034091 0.022833075 -0.068377676 6 6 0.104335752 0.082075281 0.011653414 7 1 -0.000433885 -0.000249829 0.001685793 8 1 0.001751690 -0.003544179 0.000879719 9 1 0.007225911 -0.004936329 0.000223832 10 1 0.027466667 0.034314697 0.067869520 11 1 -0.001378512 -0.001508825 -0.008817647 12 1 -0.001195652 -0.001209987 0.000011268 13 1 -0.045646446 -0.024880237 0.074776512 14 1 0.002018103 0.000986263 -0.002774535 15 1 0.002892563 0.002198105 0.000962722 16 1 0.003767879 0.002836390 -0.000329134 ------------------------------------------------------------------- Cartesian Forces: Max 0.112062916 RMS 0.036651948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.141625355 RMS 0.023292436 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 0.514 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.07257475 RMS(Int)= 0.01247678 Iteration 2 RMS(Cart)= 0.01856400 RMS(Int)= 0.00006050 Iteration 3 RMS(Cart)= 0.00002508 RMS(Int)= 0.00005755 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84009 0.00043 -0.00481 0.00000 -0.00481 2.83528 R2 2.51211 -0.00169 -0.00982 0.00000 -0.00982 2.50229 R3 2.05734 -0.00128 -0.00331 0.00000 -0.00331 2.05403 R4 3.15002 -0.04089 -0.09755 0.00000 -0.09755 3.05248 R5 2.07445 -0.00015 -0.00092 0.00000 -0.00092 2.07352 R6 2.09514 -0.00824 -0.02389 0.00000 -0.02389 2.07126 R7 2.80124 -0.00347 -0.02756 0.00000 -0.02756 2.77368 R8 3.43647 -0.08085 -0.18520 0.00000 -0.18520 3.25127 R9 2.07183 -0.00166 -0.00434 0.00000 -0.00434 2.06749 R10 2.92664 -0.14163 -0.30252 0.00000 -0.30252 2.62412 R11 2.05866 -0.00068 -0.00254 0.00000 -0.00254 2.05611 R12 2.66229 -0.09107 -0.19610 0.00000 -0.19610 2.46619 R13 2.05290 -0.00132 -0.00160 0.00000 -0.00160 2.05130 R14 2.04992 -0.00132 -0.00133 0.00000 -0.00133 2.04859 R15 2.05025 -0.00173 -0.00315 0.00000 -0.00315 2.04710 A1 2.16925 -0.00127 -0.00949 0.00000 -0.00949 2.15976 A2 2.01969 -0.00059 0.00157 0.00000 0.00157 2.02126 A3 2.09419 0.00186 0.00792 0.00000 0.00792 2.10210 A4 1.95017 -0.00129 -0.00929 0.00000 -0.00928 1.94089 A5 1.93703 0.00175 0.01148 0.00000 0.01130 1.94834 A6 1.93236 0.00151 0.00810 0.00000 0.00795 1.94031 A7 1.89269 -0.00244 -0.01024 0.00000 -0.01019 1.88251 A8 1.87574 -0.00110 -0.00620 0.00000 -0.00616 1.86958 A9 1.87295 0.00152 0.00612 0.00000 0.00588 1.87883 A10 1.96734 0.00259 0.00074 0.00000 0.00068 1.96802 A11 1.89607 -0.00295 -0.00830 0.00000 -0.00832 1.88775 A12 1.88678 0.00008 0.00021 0.00000 0.00008 1.88686 A13 1.91641 -0.00136 -0.00055 0.00000 -0.00056 1.91585 A14 1.94334 0.00355 0.01457 0.00000 0.01453 1.95787 A15 1.84954 -0.00234 -0.00752 0.00000 -0.00756 1.84198 A16 2.17199 0.00019 -0.00788 0.00000 -0.00788 2.16411 A17 2.05103 0.00150 0.01993 0.00000 0.01993 2.07095 A18 2.06009 -0.00168 -0.01206 0.00000 -0.01206 2.04804 A19 2.11129 -0.00188 -0.01056 0.00000 -0.01056 2.10073 A20 2.16014 0.00435 0.02110 0.00000 0.02110 2.18124 A21 2.01175 -0.00246 -0.01054 0.00000 -0.01054 2.00121 A22 2.10901 -0.00180 -0.01190 0.00000 -0.01190 2.09710 A23 2.09398 -0.00361 -0.01765 0.00000 -0.01766 2.07632 A24 2.08018 0.00541 0.02954 0.00000 0.02954 2.10972 D1 -2.07005 0.00067 0.00137 0.00000 0.00139 -2.06866 D2 0.04489 -0.00211 -0.01006 0.00000 -0.01020 0.03469 D3 2.12296 0.00190 0.00988 0.00000 0.01000 2.13296 D4 1.05969 0.00058 0.00153 0.00000 0.00155 1.06124 D5 -3.10855 -0.00221 -0.00990 0.00000 -0.01004 -3.11859 D6 -1.03049 0.00180 0.01004 0.00000 0.01016 -1.02033 D7 3.13687 0.00009 0.00143 0.00000 0.00143 3.13830 D8 -0.00964 0.00006 0.00094 0.00000 0.00094 -0.00869 D9 0.00761 0.00020 0.00131 0.00000 0.00131 0.00892 D10 -3.13890 0.00018 0.00083 0.00000 0.00083 -3.13807 D11 -3.12663 0.00259 0.00876 0.00000 0.00877 -3.11787 D12 -0.99865 0.00050 0.00269 0.00000 0.00269 -0.99595 D13 1.00093 -0.00372 -0.01036 0.00000 -0.01033 0.99060 D14 1.01609 0.00291 0.00752 0.00000 0.00748 1.02357 D15 -3.13911 0.00082 0.00144 0.00000 0.00140 -3.13770 D16 -1.13953 -0.00341 -0.01161 0.00000 -0.01162 -1.15115 D17 -1.00344 0.00295 0.00890 0.00000 0.00891 -0.99453 D18 1.12455 0.00086 0.00283 0.00000 0.00284 1.12738 D19 3.12412 -0.00337 -0.01022 0.00000 -0.01019 3.11393 D20 2.05766 -0.00279 -0.00864 0.00000 -0.00870 2.04896 D21 -1.07057 -0.00270 -0.00791 0.00000 -0.00795 -1.07852 D22 -0.05880 0.00019 0.00186 0.00000 0.00185 -0.05696 D23 3.09616 0.00027 0.00259 0.00000 0.00259 3.09875 D24 -2.10162 0.00178 0.00268 0.00000 0.00272 -2.09890 D25 1.05334 0.00186 0.00341 0.00000 0.00346 1.05680 D26 -3.13665 -0.00008 -0.00130 0.00000 -0.00131 -3.13796 D27 0.01243 0.00005 0.00069 0.00000 0.00068 0.01311 D28 -0.00849 -0.00014 -0.00182 0.00000 -0.00182 -0.01030 D29 3.14059 -0.00001 0.00017 0.00000 0.00017 3.14076 Item Value Threshold Converged? Maximum Force 0.141625 0.000450 NO RMS Force 0.023292 0.000300 NO Maximum Displacement 0.249738 0.001800 NO RMS Displacement 0.086920 0.001200 NO Predicted change in Energy=-7.562201D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.932684 1.490490 -0.675341 2 6 0 0.131373 1.030732 0.506866 3 6 0 0.191484 -0.575751 0.664350 4 6 0 -0.608029 -1.065917 1.793447 5 6 0 1.977747 2.298750 -0.586189 6 6 0 -1.700463 -1.912941 1.661465 7 1 0 0.612748 1.108497 -1.641349 8 1 0 0.497828 1.474392 1.441135 9 1 0 -0.924414 1.305191 0.400372 10 1 0 -0.375857 -1.279648 -0.799471 11 1 0 1.242095 -0.870626 0.743416 12 1 0 -0.345219 -0.742129 2.798406 13 1 0 2.630159 2.654266 -1.659094 14 1 0 2.361854 2.719598 0.337749 15 1 0 -2.249488 -2.234397 2.539209 16 1 0 -1.985800 -2.250882 0.672593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500364 0.000000 3 C 2.571673 1.615302 0.000000 4 C 3.873491 2.568646 1.467768 0.000000 5 C 1.324156 2.492335 3.607955 4.865171 0.000000 6 C 4.896680 3.654304 2.522257 1.388626 6.026569 7 H 1.086945 2.202861 2.886244 4.244549 2.096017 8 H 2.160748 1.097261 2.213668 2.792886 2.641925 9 H 2.154138 1.096063 2.202919 2.768196 3.222267 10 H 3.066163 2.702158 1.720500 2.612050 4.288342 11 H 2.771909 2.214684 1.094069 2.136273 3.514823 12 H 4.322562 2.936210 2.206791 1.088049 5.108679 13 H 2.281133 3.683908 4.666749 6.020438 1.305051 14 H 2.139996 2.802840 3.959355 5.026866 1.085501 15 H 5.859552 4.523272 3.496362 2.148464 6.941690 16 H 4.932783 3.908821 2.747125 2.135113 6.163878 6 7 8 9 10 6 C 0.000000 7 H 5.038712 0.000000 8 H 4.044139 3.106250 0.000000 9 H 3.542454 2.563236 1.770476 0.000000 10 H 2.865632 2.718333 3.656279 2.902056 0.000000 11 H 3.253903 3.162296 2.557314 3.089599 2.272789 12 H 2.121349 4.904482 2.732376 3.205862 3.637936 13 H 7.116164 2.541588 3.943394 4.323933 5.025014 14 H 6.301989 3.093840 2.498517 3.578271 4.978182 15 H 1.084065 6.069959 4.744326 4.342710 3.945735 16 H 1.083276 4.836549 4.542767 3.721061 2.387925 11 12 13 14 15 11 H 0.000000 12 H 2.599819 0.000000 13 H 4.485939 6.344894 0.000000 14 H 3.782609 5.036529 2.015847 0.000000 15 H 4.156429 2.433164 8.083053 7.117090 0.000000 16 H 3.511329 3.080084 7.127715 6.612101 1.885221 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.875957 0.429195 0.204561 2 6 0 0.588528 -0.279159 0.507632 3 6 0 -0.584717 0.183947 -0.501442 4 6 0 -1.869396 -0.465477 -0.214753 5 6 0 2.987678 -0.189995 -0.161592 6 6 0 -3.016011 0.217387 0.168985 7 1 0 1.851902 1.512403 0.291334 8 1 0 0.695912 -1.367778 0.421848 9 1 0 0.245094 -0.058246 1.524788 10 1 0 -0.755398 1.891483 -0.377711 11 1 0 -0.246580 -0.003386 -1.524945 12 1 0 -1.935255 -1.548754 -0.292356 13 1 0 4.070951 0.492958 -0.413094 14 1 0 3.093211 -1.264440 -0.274476 15 1 0 -3.932371 -0.326229 0.368891 16 1 0 -2.979696 1.296602 0.255375 --------------------------------------------------------------------- Rotational constants (GHZ): 14.6665725 1.3249084 1.2990796 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 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 207.7238093952 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= 402 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= 402 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= 5708632. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -233.226903985 A.U. after 16 cycles Convg = 0.4681D-08 -V/T = 2.0119 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001515641 0.000239312 -0.000006093 2 6 -0.006022268 -0.027354610 -0.001426511 3 6 -0.013960684 0.003430028 -0.063183654 4 6 -0.058615178 -0.045266429 -0.004522750 5 6 0.045115446 0.025240288 -0.066590872 6 6 0.045917483 0.036085821 0.008135486 7 1 -0.000473270 -0.000414568 0.000395479 8 1 0.002058779 -0.000544676 -0.000119940 9 1 -0.000156862 -0.000264465 -0.000640034 10 1 0.028137404 0.034206711 0.071271193 11 1 -0.000205978 -0.002786946 -0.006938591 12 1 0.004213970 0.002820547 -0.000315974 13 1 -0.039314541 -0.021452401 0.065555642 14 1 -0.000675282 -0.000560023 -0.000494079 15 1 -0.002032770 -0.001574090 -0.002047942 16 1 -0.002470608 -0.001804497 0.000928640 ------------------------------------------------------------------- Cartesian Forces: Max 0.071271193 RMS 0.026821483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.083912493 RMS 0.015926575 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 Eigenvalues --- 0.00230 0.00230 0.00230 0.00497 0.00670 Eigenvalues --- 0.00670 0.01611 0.02906 0.02906 0.03589 Eigenvalues --- 0.03993 0.04244 0.05423 0.05543 0.08205 Eigenvalues --- 0.08991 0.09326 0.12644 0.12869 0.15207 Eigenvalues --- 0.15897 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.21720 0.21911 0.21955 0.21994 Eigenvalues --- 0.28654 0.30609 0.31628 0.33623 0.33831 Eigenvalues --- 0.34101 0.34616 0.34802 0.35068 0.35178 Eigenvalues --- 0.35372 0.576661000.000001000.000001000.00000 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=-6.18891659D-02. Quartic linear search produced a step of 0.75638. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.605 Iteration 1 RMS(Cart)= 0.05153667 RMS(Int)= 0.04049868 Iteration 2 RMS(Cart)= 0.02889558 RMS(Int)= 0.01174924 Iteration 3 RMS(Cart)= 0.01127275 RMS(Int)= 0.00006114 Iteration 4 RMS(Cart)= 0.00001287 RMS(Int)= 0.00006015 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83528 0.00351 -0.00364 0.00826 0.00463 2.83990 R2 2.50229 0.00591 -0.00743 0.00864 0.00121 2.50351 R3 2.05403 -0.00007 -0.00251 0.00091 -0.00160 2.05243 R4 3.05248 -0.02461 -0.07378 -0.02281 -0.09659 2.95589 R5 2.07352 0.00036 -0.00070 0.00096 0.00026 2.07379 R6 2.07126 0.00015 -0.01807 0.00847 -0.00959 2.06166 R7 2.77368 0.01200 -0.02085 0.03270 0.01185 2.78553 R8 3.25127 -0.08391 -0.14008 -0.35664 -0.49672 2.75455 R9 2.06749 0.00005 -0.00328 0.00153 -0.00175 2.06574 R10 2.62412 -0.05320 -0.22882 0.05638 -0.17244 2.45169 R11 2.05611 0.00157 -0.00192 0.00402 0.00210 2.05822 R12 2.46619 -0.07939 -0.14833 -0.20463 -0.35295 2.11324 R13 2.05130 -0.00088 -0.00121 -0.00092 -0.00213 2.04917 R14 2.04859 -0.00016 -0.00101 0.00062 -0.00038 2.04820 R15 2.04710 0.00037 -0.00238 0.00213 -0.00026 2.04684 A1 2.15976 0.00233 -0.00717 0.01008 0.00290 2.16267 A2 2.02126 -0.00192 0.00119 -0.00574 -0.00455 2.01671 A3 2.10210 -0.00041 0.00599 -0.00436 0.00162 2.10372 A4 1.94089 0.00192 -0.00702 0.00982 0.00280 1.94369 A5 1.94834 -0.00117 0.00855 -0.01281 -0.00433 1.94401 A6 1.94031 -0.00042 0.00601 -0.00553 0.00041 1.94072 A7 1.88251 -0.00115 -0.00771 0.00397 -0.00372 1.87879 A8 1.86958 -0.00029 -0.00466 0.00685 0.00220 1.87177 A9 1.87883 0.00109 0.00445 -0.00160 0.00276 1.88158 A10 1.96802 0.00448 0.00051 0.01296 0.01331 1.98133 A11 1.88775 -0.00258 -0.00629 -0.00432 -0.01057 1.87717 A12 1.88686 0.00033 0.00006 0.00625 0.00602 1.89288 A13 1.91585 -0.00246 -0.00042 -0.01028 -0.01063 1.90522 A14 1.95787 0.00153 0.01099 0.00088 0.01164 1.96951 A15 1.84198 -0.00183 -0.00572 -0.00683 -0.01252 1.82947 A16 2.16411 0.00667 -0.00596 0.02211 0.01615 2.18027 A17 2.07095 -0.00829 0.01507 -0.03690 -0.02183 2.04913 A18 2.04804 0.00162 -0.00912 0.01479 0.00567 2.05371 A19 2.10073 0.00114 -0.00799 0.00956 0.00157 2.10230 A20 2.18124 -0.00108 0.01596 -0.01502 0.00094 2.18218 A21 2.00121 -0.00006 -0.00797 0.00546 -0.00251 1.99870 A22 2.09710 0.00231 -0.00900 0.01450 0.00549 2.10259 A23 2.07632 0.00210 -0.01335 0.01736 0.00400 2.08032 A24 2.10972 -0.00441 0.02235 -0.03181 -0.00947 2.10025 D1 -2.06866 0.00073 0.00105 0.00423 0.00529 -2.06337 D2 0.03469 -0.00021 -0.00771 0.00729 -0.00047 0.03422 D3 2.13296 0.00010 0.00757 -0.00723 0.00038 2.13334 D4 1.06124 0.00051 0.00117 0.00186 0.00304 1.06428 D5 -3.11859 -0.00043 -0.00759 0.00492 -0.00272 -3.12131 D6 -1.02033 -0.00012 0.00769 -0.00960 -0.00187 -1.02219 D7 3.13830 -0.00025 0.00108 -0.00410 -0.00302 3.13528 D8 -0.00869 -0.00014 0.00071 -0.00255 -0.00184 -0.01053 D9 0.00892 -0.00001 0.00099 -0.00162 -0.00063 0.00829 D10 -3.13807 0.00010 0.00062 -0.00007 0.00056 -3.13752 D11 -3.11787 0.00197 0.00663 0.00417 0.01084 -3.10702 D12 -0.99595 -0.00005 0.00204 -0.00346 -0.00144 -0.99739 D13 0.99060 -0.00331 -0.00781 -0.01046 -0.01829 0.97230 D14 1.02357 0.00298 0.00566 0.01126 0.01694 1.04051 D15 -3.13770 0.00096 0.00106 0.00362 0.00466 -3.13304 D16 -1.15115 -0.00230 -0.00879 -0.00337 -0.01220 -1.16335 D17 -0.99453 0.00242 0.00674 0.00769 0.01447 -0.98006 D18 1.12738 0.00041 0.00214 0.00006 0.00220 1.12958 D19 3.11393 -0.00285 -0.00771 -0.00694 -0.01466 3.09927 D20 2.04896 -0.00255 -0.00658 -0.00796 -0.01463 2.03433 D21 -1.07852 -0.00250 -0.00602 -0.00813 -0.01424 -1.09276 D22 -0.05696 -0.00052 0.00140 -0.00389 -0.00250 -0.05946 D23 3.09875 -0.00047 0.00196 -0.00407 -0.00211 3.09664 D24 -2.09890 0.00238 0.00206 0.01063 0.01279 -2.08611 D25 1.05680 0.00244 0.00262 0.01046 0.01318 1.06999 D26 -3.13796 0.00022 -0.00099 0.00484 0.00385 -3.13411 D27 0.01311 0.00007 0.00052 -0.00038 0.00013 0.01324 D28 -0.01030 0.00010 -0.00137 0.00462 0.00325 -0.00705 D29 3.14076 -0.00005 0.00013 -0.00060 -0.00047 3.14029 Item Value Threshold Converged? Maximum Force 0.083912 0.000450 NO RMS Force 0.015927 0.000300 NO Maximum Displacement 0.365561 0.001800 NO RMS Displacement 0.082344 0.001200 NO Predicted change in Energy=-7.152444D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.921936 1.463503 -0.692988 2 6 0 0.120977 0.996453 0.489710 3 6 0 0.180929 -0.559343 0.640023 4 6 0 -0.627585 -1.073742 1.760066 5 6 0 1.969261 2.269949 -0.604420 6 6 0 -1.651006 -1.861535 1.636874 7 1 0 0.597528 1.084276 -1.657641 8 1 0 0.493591 1.435534 1.423869 9 1 0 -0.929893 1.271281 0.387765 10 1 0 -0.303292 -1.140399 -0.606024 11 1 0 1.229903 -0.861008 0.700163 12 1 0 -0.351114 -0.757114 2.764845 13 1 0 2.527760 2.576645 -1.523419 14 1 0 2.357363 2.687102 0.318201 15 1 0 -2.199226 -2.191283 2.511791 16 1 0 -1.948429 -2.190694 0.648750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502812 0.000000 3 C 2.533360 1.564190 0.000000 4 C 3.854361 2.541625 1.474041 0.000000 5 C 1.324798 2.497012 3.570947 4.849193 0.000000 6 C 4.806679 3.553028 2.458740 1.297376 5.932865 7 H 1.086098 2.201347 2.855574 4.223584 2.096842 8 H 2.159941 1.097401 2.166034 2.768850 2.643447 9 H 2.152730 1.090986 2.156095 2.733812 3.222866 10 H 2.879071 2.438601 1.457646 2.389140 4.098167 11 H 2.727465 2.173516 1.093144 2.149165 3.471524 12 H 4.302140 2.911033 2.199330 1.089161 5.089126 13 H 2.123057 3.513161 4.474653 5.836334 1.118276 14 H 2.140128 2.808760 3.921713 5.013266 1.084376 15 H 5.776653 4.431006 3.439750 2.069793 6.854899 16 H 4.836570 3.803372 2.682452 2.056024 6.067624 6 7 8 9 10 6 C 0.000000 7 H 4.958582 0.000000 8 H 3.938950 3.103207 0.000000 9 H 3.448886 2.559624 1.768276 0.000000 10 H 2.714215 2.620411 3.375044 2.682620 0.000000 11 H 3.190317 3.121421 2.517938 3.051060 2.033439 12 H 2.044941 4.883547 2.705448 3.178032 3.392927 13 H 6.866365 2.443558 3.758522 4.160765 4.761605 14 H 6.204516 3.093546 2.502513 3.579866 4.752161 15 H 1.083863 5.994605 4.646357 4.255824 3.797328 16 H 1.083142 4.746237 4.440023 3.618121 2.320356 11 12 13 14 15 11 H 0.000000 12 H 2.602560 0.000000 13 H 4.294905 6.147445 0.000000 14 H 3.742478 5.018420 1.852782 0.000000 15 H 4.100067 2.352954 7.833291 7.026591 0.000000 16 H 3.445650 3.014038 6.890726 6.514752 1.879847 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.856874 0.439262 0.190269 2 6 0 0.560523 -0.253101 0.504199 3 6 0 -0.570186 0.177606 -0.487103 4 6 0 -1.876392 -0.439146 -0.193435 5 6 0 2.966464 -0.193404 -0.161345 6 6 0 -2.944266 0.211823 0.151627 7 1 0 1.836637 1.523239 0.255040 8 1 0 0.663166 -1.343696 0.438202 9 1 0 0.217571 -0.010594 1.511088 10 1 0 -0.696753 1.627507 -0.406485 11 1 0 -0.228714 -0.016983 -1.507150 12 1 0 -1.944612 -1.524177 -0.259200 13 1 0 3.898751 0.380955 -0.388271 14 1 0 3.067323 -1.269225 -0.252489 15 1 0 -3.867613 -0.316927 0.358057 16 1 0 -2.903857 1.291657 0.225931 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6377886 1.3644418 1.3403920 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.8384216954 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= 402 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= 402 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= 5708477. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -233.292375176 A.U. after 13 cycles Convg = 0.9443D-08 -V/T = 2.0096 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003754614 0.000479910 0.006530197 2 6 -0.001775409 -0.012613825 0.001914007 3 6 -0.016110045 -0.017648478 -0.077208410 4 6 0.022976647 0.017420706 0.012011320 5 6 0.019218863 0.011047355 -0.024688401 6 6 -0.030088258 -0.022807343 -0.002608041 7 1 -0.000185951 -0.000261399 -0.001328636 8 1 0.001403146 0.002274977 -0.001026513 9 1 -0.003664053 0.002498598 -0.001047058 10 1 0.027976909 0.032871645 0.072276402 11 1 0.000828514 -0.002423086 -0.001167819 12 1 0.005204777 0.003715427 -0.000267015 13 1 -0.009141211 -0.005192888 0.015707838 14 1 -0.003195068 -0.001885005 0.003070468 15 1 -0.004166961 -0.003250564 -0.002870064 16 1 -0.005527286 -0.004226029 0.000701725 ------------------------------------------------------------------- Cartesian Forces: Max 0.077208410 RMS 0.019309050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.084182763 RMS 0.012515095 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 9.15D-01 RLast= 6.44D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00494 0.00670 Eigenvalues --- 0.00670 0.01615 0.02727 0.02906 0.02906 Eigenvalues --- 0.03887 0.04238 0.05419 0.05542 0.09008 Eigenvalues --- 0.09466 0.11476 0.12657 0.12973 0.15191 Eigenvalues --- 0.15914 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16123 0.21902 0.21964 0.21984 0.22161 Eigenvalues --- 0.30399 0.31380 0.31628 0.33643 0.33839 Eigenvalues --- 0.34603 0.34619 0.35050 0.35071 0.35279 Eigenvalues --- 0.54472 0.584481000.000001000.000001000.00000 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=-5.35807152D-02. Quartic linear search produced a step of 0.49667. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.956 Iteration 1 RMS(Cart)= 0.03681755 RMS(Int)= 0.07611286 Iteration 2 RMS(Cart)= 0.02327580 RMS(Int)= 0.05186036 Iteration 3 RMS(Cart)= 0.02327364 RMS(Int)= 0.02760801 Iteration 4 RMS(Cart)= 0.02327093 RMS(Int)= 0.00335642 Iteration 5 RMS(Cart)= 0.00321789 RMS(Int)= 0.00003523 Iteration 6 RMS(Cart)= 0.00000048 RMS(Int)= 0.00003522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83990 0.00343 0.00230 0.00491 0.00721 2.84711 R2 2.50351 0.00746 0.00060 0.00669 0.00730 2.51080 R3 2.05243 0.00133 -0.00079 0.00249 0.00169 2.05412 R4 2.95589 -0.00351 -0.04797 -0.01934 -0.06731 2.88858 R5 2.07379 0.00051 0.00013 0.00072 0.00085 2.07464 R6 2.06166 0.00426 -0.00477 0.00395 -0.00081 2.06085 R7 2.78553 0.01485 0.00589 0.02050 0.02639 2.81192 R8 2.75455 -0.08418 -0.24671 -0.58092 -0.82763 1.92692 R9 2.06574 0.00140 -0.00087 0.00217 0.00130 2.06705 R10 2.45169 0.05022 -0.08564 0.13975 0.05411 2.50579 R11 2.05822 0.00216 0.00104 0.00265 0.00370 2.06191 R12 2.11324 -0.01890 -0.17530 -0.00542 -0.18072 1.93252 R13 2.04917 0.00074 -0.00106 0.00195 0.00090 2.05007 R14 2.04820 0.00078 -0.00019 0.00080 0.00061 2.04882 R15 2.04684 0.00216 -0.00013 0.00336 0.00323 2.05007 A1 2.16267 0.00372 0.00144 0.00764 0.00908 2.17175 A2 2.01671 -0.00153 -0.00226 -0.00206 -0.00432 2.01239 A3 2.10372 -0.00220 0.00081 -0.00559 -0.00478 2.09894 A4 1.94369 0.00191 0.00139 0.00103 0.00242 1.94611 A5 1.94401 -0.00256 -0.00215 -0.00725 -0.00940 1.93460 A6 1.94072 -0.00124 0.00021 -0.00343 -0.00324 1.93749 A7 1.87879 0.00118 -0.00185 0.00635 0.00451 1.88330 A8 1.87177 0.00064 0.00109 0.00228 0.00337 1.87515 A9 1.88158 0.00022 0.00137 0.00167 0.00300 1.88459 A10 1.98133 0.00118 0.00661 -0.00240 0.00410 1.98543 A11 1.87717 -0.00013 -0.00525 0.00264 -0.00257 1.87460 A12 1.89288 0.00130 0.00299 0.00537 0.00821 1.90109 A13 1.90522 -0.00122 -0.00528 -0.00141 -0.00665 1.89857 A14 1.96951 -0.00063 0.00578 -0.00373 0.00188 1.97139 A15 1.82947 -0.00064 -0.00622 -0.00001 -0.00620 1.82327 A16 2.18027 0.00508 0.00802 0.00410 0.01212 2.19238 A17 2.04913 -0.00874 -0.01084 -0.01425 -0.02510 2.02403 A18 2.05371 0.00366 0.00282 0.01014 0.01296 2.06667 A19 2.10230 0.00364 0.00078 0.01131 0.01209 2.11439 A20 2.18218 -0.00670 0.00047 -0.02245 -0.02198 2.16019 A21 1.99870 0.00305 -0.00125 0.01114 0.00989 2.00859 A22 2.10259 0.00360 0.00273 0.00732 0.01005 2.11264 A23 2.08032 0.00500 0.00199 0.01146 0.01345 2.09377 A24 2.10025 -0.00861 -0.00470 -0.01881 -0.02351 2.07674 D1 -2.06337 0.00028 0.00263 0.00070 0.00332 -2.06004 D2 0.03422 0.00133 -0.00024 0.00454 0.00429 0.03851 D3 2.13334 -0.00097 0.00019 -0.00058 -0.00038 2.13296 D4 1.06428 0.00008 0.00151 0.00039 0.00190 1.06618 D5 -3.12131 0.00113 -0.00135 0.00423 0.00287 -3.11845 D6 -1.02219 -0.00118 -0.00093 -0.00089 -0.00181 -1.02400 D7 3.13528 -0.00028 -0.00150 0.00028 -0.00122 3.13406 D8 -0.01053 -0.00020 -0.00091 -0.00017 -0.00108 -0.01160 D9 0.00829 -0.00008 -0.00031 0.00057 0.00026 0.00855 D10 -3.13752 0.00001 0.00028 0.00013 0.00040 -3.13711 D11 -3.10702 0.00025 0.00539 -0.00100 0.00442 -3.10261 D12 -0.99739 -0.00063 -0.00071 -0.00245 -0.00317 -1.00055 D13 0.97230 -0.00081 -0.00909 0.00144 -0.00768 0.96462 D14 1.04051 0.00145 0.00841 0.00314 0.01159 1.05210 D15 -3.13304 0.00057 0.00232 0.00169 0.00401 -3.12903 D16 -1.16335 0.00040 -0.00606 0.00559 -0.00050 -1.16385 D17 -0.98006 0.00030 0.00719 -0.00311 0.00411 -0.97595 D18 1.12958 -0.00058 0.00109 -0.00456 -0.00347 1.12610 D19 3.09927 -0.00076 -0.00728 -0.00067 -0.00799 3.09128 D20 2.03433 -0.00099 -0.00727 -0.00249 -0.00979 2.02454 D21 -1.09276 -0.00092 -0.00707 -0.00123 -0.00835 -1.10111 D22 -0.05946 -0.00074 -0.00124 -0.00328 -0.00452 -0.06398 D23 3.09664 -0.00067 -0.00105 -0.00203 -0.00308 3.09355 D24 -2.08611 0.00121 0.00635 -0.00016 0.00624 -2.07987 D25 1.06999 0.00127 0.00655 0.00110 0.00768 1.07767 D26 -3.13411 0.00023 0.00191 -0.00216 -0.00024 -3.13435 D27 0.01324 0.00014 0.00006 0.00214 0.00221 0.01545 D28 -0.00705 0.00008 0.00162 -0.00361 -0.00200 -0.00905 D29 3.14029 -0.00002 -0.00023 0.00069 0.00045 3.14074 Item Value Threshold Converged? Maximum Force 0.084183 0.000450 NO RMS Force 0.012515 0.000300 NO Maximum Displacement 0.637797 0.001800 NO RMS Displacement 0.102053 0.001200 NO Predicted change in Energy=-6.478829D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.918003 1.455443 -0.716886 2 6 0 0.122872 0.974559 0.469049 3 6 0 0.182648 -0.546863 0.604052 4 6 0 -0.629916 -1.081114 1.730316 5 6 0 1.970999 2.261891 -0.638297 6 6 0 -1.681761 -1.879917 1.612702 7 1 0 0.583614 1.083633 -1.682028 8 1 0 0.507109 1.411379 1.400086 9 1 0 -0.927238 1.253275 0.374728 10 1 0 -0.164260 -0.944395 -0.268517 11 1 0 1.230300 -0.858159 0.648667 12 1 0 -0.326813 -0.765616 2.729880 13 1 0 2.478666 2.552211 -1.477219 14 1 0 2.355544 2.662476 0.293669 15 1 0 -2.225478 -2.220787 2.486568 16 1 0 -2.005586 -2.208390 0.630792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506627 0.000000 3 C 2.508954 1.528569 0.000000 4 C 3.849542 2.526514 1.488004 0.000000 5 C 1.328659 2.509784 3.553973 4.852914 0.000000 6 C 4.828082 3.565484 2.504083 1.326008 5.963575 7 H 1.086995 2.202570 2.836451 4.219346 2.098215 8 H 2.156930 1.097852 2.138611 2.759420 2.649783 9 H 2.153464 1.090555 2.127189 2.715767 3.231610 10 H 2.670496 2.075773 1.019683 2.056906 3.869928 11 H 2.704629 2.148840 1.093833 2.163349 3.455376 12 H 4.285191 2.888214 2.196941 1.091117 5.078420 13 H 2.053454 3.438999 4.382653 5.757831 1.022645 14 H 2.131824 2.804397 3.888144 4.999139 1.084851 15 H 5.801573 4.449198 3.484962 2.101568 6.889818 16 H 4.877221 3.832448 2.747682 2.090974 6.116145 6 7 8 9 10 6 C 0.000000 7 H 4.976927 0.000000 8 H 3.958407 3.100435 0.000000 9 H 3.452358 2.557674 1.770228 0.000000 10 H 2.591717 2.582679 2.963890 2.413639 0.000000 11 H 3.233180 3.101758 2.497687 3.031199 1.671365 12 H 2.079816 4.869654 2.683856 3.159615 3.008117 13 H 6.819129 2.406219 3.669798 4.088658 4.546677 14 H 6.218763 3.088018 2.491207 3.573384 4.435649 15 H 1.084187 6.015595 4.673339 4.267833 3.669916 16 H 1.084852 4.784403 4.473050 3.634767 2.407680 11 12 13 14 15 11 H 0.000000 12 H 2.600887 0.000000 13 H 4.208139 6.048005 0.000000 14 H 3.713094 4.988183 1.778585 0.000000 15 H 4.144518 2.404506 7.786018 7.045624 0.000000 16 H 3.506338 3.050581 6.871357 6.546636 1.868798 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.856537 -0.457372 0.167094 2 6 0 -0.551580 0.214930 0.506244 3 6 0 0.545346 -0.154984 -0.491974 4 6 0 1.871175 0.440919 -0.173802 5 6 0 -2.975058 0.187920 -0.145706 6 6 0 2.966426 -0.236483 0.142189 7 1 0 -1.835521 -1.544121 0.176775 8 1 0 -0.661148 1.307269 0.497898 9 1 0 -0.205165 -0.081070 1.497047 10 1 0 0.632347 -1.170936 -0.486994 11 1 0 0.201250 0.084842 -1.502198 12 1 0 1.922402 1.530650 -0.193807 13 1 0 -3.832607 -0.320212 -0.374207 14 1 0 -3.058890 1.269075 -0.177000 15 1 0 3.895045 0.275643 0.367696 16 1 0 2.943660 -1.320726 0.170515 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4017976 1.3610651 1.3407156 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.5338352494 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= 402 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= 402 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= 5708477. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -233.326551317 A.U. after 14 cycles Convg = 0.7374D-08 -V/T = 2.0077 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002391714 0.001469304 0.006881607 2 6 0.003624458 0.008108110 0.009297540 3 6 0.021263513 0.008619964 0.028341929 4 6 0.004432650 0.002913495 0.017317742 5 6 -0.019258632 -0.011155995 0.034010984 6 6 -0.001213583 -0.001129944 -0.002683680 7 1 0.000120555 0.000132221 -0.002135037 8 1 -0.000114066 0.004465525 -0.002043161 9 1 -0.004477419 0.003601317 -0.001244328 10 1 -0.023697551 -0.026249208 -0.054456592 11 1 0.004051021 0.000222881 0.008195664 12 1 0.000873775 0.000628976 -0.000343802 13 1 0.026176820 0.014582897 -0.043169700 14 1 -0.003335735 -0.001829251 0.003467391 15 1 -0.002315220 -0.001539958 -0.001977953 16 1 -0.003738871 -0.002840332 0.000541396 ------------------------------------------------------------------- Cartesian Forces: Max 0.054456592 RMS 0.014948976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064893431 RMS 0.010790356 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= 5.28D-01 RLast= 8.54D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00490 0.00670 Eigenvalues --- 0.00670 0.01614 0.02906 0.02906 0.03826 Eigenvalues --- 0.04227 0.05405 0.05530 0.08975 0.09434 Eigenvalues --- 0.09550 0.12667 0.13014 0.15057 0.15748 Eigenvalues --- 0.15995 0.15999 0.16000 0.16000 0.16040 Eigenvalues --- 0.21154 0.21912 0.21965 0.21976 0.23582 Eigenvalues --- 0.30380 0.31263 0.31627 0.33664 0.33839 Eigenvalues --- 0.34602 0.34624 0.35051 0.35071 0.35278 Eigenvalues --- 0.46610 0.574771000.000001000.000001000.00000 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=-8.04273912D-03. Quartic linear search produced a step of -0.22457. Iteration 1 RMS(Cart)= 0.04096934 RMS(Int)= 0.00047812 Iteration 2 RMS(Cart)= 0.00061039 RMS(Int)= 0.00013710 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00013710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84711 0.00246 -0.00162 0.00960 0.00798 2.85509 R2 2.51080 0.00347 -0.00164 0.00855 0.00691 2.51771 R3 2.05412 0.00181 -0.00038 0.00459 0.00421 2.05833 R4 2.88858 0.01881 0.01512 0.04413 0.05924 2.94782 R5 2.07464 0.00000 -0.00019 0.00043 0.00024 2.07488 R6 2.06085 0.00534 0.00018 0.01551 0.01569 2.07654 R7 2.81192 0.01151 -0.00593 0.04144 0.03552 2.84744 R8 1.92692 0.06489 0.18586 -0.08774 0.09812 2.02504 R9 2.06705 0.00415 -0.00029 0.01002 0.00973 2.07677 R10 2.50579 0.00945 -0.01215 -0.00950 -0.02165 2.48414 R11 2.06191 0.00011 -0.00083 0.00180 0.00097 2.06288 R12 1.93252 0.05255 0.04058 0.16041 0.20099 2.13351 R13 2.05007 0.00112 -0.00020 0.00229 0.00209 2.05216 R14 2.04882 0.00005 -0.00014 0.00014 0.00001 2.04882 R15 2.05007 0.00149 -0.00073 0.00414 0.00341 2.05349 A1 2.17175 0.00256 -0.00204 0.01342 0.01137 2.18312 A2 2.01239 -0.00013 0.00097 -0.00207 -0.00111 2.01127 A3 2.09894 -0.00243 0.00107 -0.01148 -0.01042 2.08853 A4 1.94611 0.00015 -0.00054 0.00416 0.00369 1.94981 A5 1.93460 -0.00281 0.00211 -0.02594 -0.02396 1.91064 A6 1.93749 -0.00137 0.00073 -0.01494 -0.01431 1.92318 A7 1.88330 0.00385 -0.00101 0.02821 0.02719 1.91049 A8 1.87515 0.00125 -0.00076 0.01344 0.01264 1.88778 A9 1.88459 -0.00084 -0.00067 -0.00284 -0.00406 1.88053 A10 1.98543 -0.00397 -0.00092 -0.01349 -0.01466 1.97077 A11 1.87460 0.00309 0.00058 0.02085 0.02141 1.89601 A12 1.90109 0.00107 -0.00184 0.00116 -0.00129 1.89980 A13 1.89857 0.00124 0.00149 0.00391 0.00557 1.90414 A14 1.97139 -0.00256 -0.00042 -0.02693 -0.02762 1.94378 A15 1.82327 0.00194 0.00139 0.01992 0.02127 1.84454 A16 2.19238 -0.00324 -0.00272 -0.00278 -0.00554 2.18684 A17 2.02403 0.00046 0.00564 -0.01583 -0.01023 2.01380 A18 2.06667 0.00278 -0.00291 0.01836 0.01540 2.08207 A19 2.11439 0.00323 -0.00271 0.02031 0.01760 2.13199 A20 2.16019 -0.00676 0.00494 -0.04010 -0.03516 2.12503 A21 2.00859 0.00353 -0.00222 0.01979 0.01757 2.02616 A22 2.11264 0.00158 -0.00226 0.01338 0.01110 2.12374 A23 2.09377 0.00381 -0.00302 0.02462 0.02158 2.11535 A24 2.07674 -0.00539 0.00528 -0.03792 -0.03266 2.04409 D1 -2.06004 -0.00057 -0.00075 0.01392 0.01321 -2.04684 D2 0.03851 0.00251 -0.00096 0.03485 0.03372 0.07224 D3 2.13296 -0.00132 0.00009 0.00420 0.00445 2.13740 D4 1.06618 -0.00073 -0.00043 0.00415 0.00374 1.06992 D5 -3.11845 0.00234 -0.00064 0.02509 0.02426 -3.09419 D6 -1.02400 -0.00149 0.00041 -0.00557 -0.00502 -1.02902 D7 3.13406 -0.00034 0.00027 -0.01153 -0.01124 3.12282 D8 -0.01160 -0.00028 0.00024 -0.00961 -0.00935 -0.02095 D9 0.00855 -0.00018 -0.00006 -0.00140 -0.00147 0.00708 D10 -3.13711 -0.00013 -0.00009 0.00053 0.00042 -3.13669 D11 -3.10261 -0.00229 -0.00099 -0.01896 -0.01990 -3.12251 D12 -1.00055 -0.00105 0.00071 -0.00795 -0.00730 -1.00785 D13 0.96462 0.00327 0.00172 0.02622 0.02800 0.99262 D14 1.05210 -0.00145 -0.00260 -0.00808 -0.01059 1.04151 D15 -3.12903 -0.00021 -0.00090 0.00293 0.00201 -3.12702 D16 -1.16385 0.00411 0.00011 0.03710 0.03731 -1.12654 D17 -0.97595 -0.00307 -0.00092 -0.02604 -0.02701 -1.00296 D18 1.12610 -0.00183 0.00078 -0.01503 -0.01440 1.11170 D19 3.09128 0.00250 0.00179 0.01913 0.02090 3.11218 D20 2.02454 0.00191 0.00220 -0.00349 -0.00144 2.02310 D21 -1.10111 0.00210 0.00188 0.01466 0.01628 -1.08483 D22 -0.06398 -0.00033 0.00102 -0.02398 -0.02297 -0.08694 D23 3.09355 -0.00014 0.00069 -0.00584 -0.00524 3.08831 D24 -2.07987 -0.00202 -0.00140 -0.03538 -0.03648 -2.11635 D25 1.07767 -0.00183 -0.00172 -0.01724 -0.01876 1.05891 D26 -3.13435 0.00038 0.00005 0.02824 0.02837 -3.10598 D27 0.01545 0.00015 -0.00050 0.01813 0.01770 0.03315 D28 -0.00905 0.00016 0.00045 0.00941 0.00979 0.00074 D29 3.14074 -0.00006 -0.00010 -0.00070 -0.00087 3.13987 Item Value Threshold Converged? Maximum Force 0.064893 0.000450 NO RMS Force 0.010790 0.000300 NO Maximum Displacement 0.143671 0.001800 NO RMS Displacement 0.041095 0.001200 NO Predicted change in Energy=-1.297586D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.918374 1.479527 -0.710254 2 6 0 0.116320 0.978658 0.468094 3 6 0 0.180461 -0.575059 0.591368 4 6 0 -0.632440 -1.106283 1.743512 5 6 0 1.980098 2.280288 -0.629072 6 6 0 -1.683073 -1.888842 1.634785 7 1 0 0.587615 1.119862 -1.683727 8 1 0 0.497860 1.434938 1.391022 9 1 0 -0.937640 1.270539 0.361039 10 1 0 -0.180757 -1.006103 -0.320807 11 1 0 1.232881 -0.881974 0.668665 12 1 0 -0.315813 -0.771650 2.733169 13 1 0 2.554693 2.610802 -1.542995 14 1 0 2.341831 2.654981 0.323850 15 1 0 -2.245425 -2.211113 2.503904 16 1 0 -2.026282 -2.238945 0.665011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510849 0.000000 3 C 2.541665 1.559919 0.000000 4 C 3.887468 2.556230 1.506799 0.000000 5 C 1.332316 2.524219 3.589035 4.891153 0.000000 6 C 4.859284 3.580718 2.507489 1.314553 5.993790 7 H 1.089224 2.207349 2.866110 4.265000 2.097116 8 H 2.143405 1.097980 2.186384 2.803503 2.644320 9 H 2.153169 1.098858 2.170123 2.766525 3.242393 10 H 2.745563 2.156362 1.071607 2.115530 3.945211 11 H 2.752638 2.179194 1.098981 2.164494 3.498907 12 H 4.295134 2.894975 2.207317 1.091628 5.088241 13 H 2.156567 3.557251 4.510232 5.897090 1.129005 14 H 2.115962 2.789940 3.895670 5.000884 1.085959 15 H 5.827629 4.460605 3.495624 2.097752 6.916883 16 H 4.938561 3.870722 2.764716 2.094967 6.176504 6 7 8 9 10 6 C 0.000000 7 H 5.022035 0.000000 8 H 3.982888 3.092153 0.000000 9 H 3.487088 2.555421 1.774416 0.000000 10 H 2.619260 2.639635 3.057705 2.494170 0.000000 11 H 3.232640 3.155544 2.535771 3.072313 1.729981 12 H 2.079415 4.889066 2.707850 3.191270 3.065938 13 H 6.950089 2.472267 3.771163 4.197385 4.696641 14 H 6.210051 3.076399 2.455116 3.559916 4.492502 15 H 1.084189 6.054565 4.696574 4.292326 3.700526 16 H 1.086658 4.861132 4.516171 3.687006 2.428518 11 12 13 14 15 11 H 0.000000 12 H 2.583177 0.000000 13 H 4.340289 6.161685 0.000000 14 H 3.722730 4.960816 1.879460 0.000000 15 H 4.151304 2.418268 7.916400 7.033806 0.000000 16 H 3.530373 3.058748 7.027138 6.568662 1.852114 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.874232 -0.444647 0.183780 2 6 0 -0.556080 0.217802 0.509818 3 6 0 0.559213 -0.186541 -0.503087 4 6 0 1.893229 0.438970 -0.187523 5 6 0 -2.991861 0.198075 -0.152198 6 6 0 2.979705 -0.219141 0.150869 7 1 0 -1.866891 -1.533421 0.214216 8 1 0 -0.682055 1.308479 0.499133 9 1 0 -0.225224 -0.071294 1.517015 10 1 0 0.660865 -1.253265 -0.492631 11 1 0 0.226682 0.070270 -1.518581 12 1 0 1.918529 1.529751 -0.222290 13 1 0 -3.947005 -0.348796 -0.403760 14 1 0 -3.036045 1.282179 -0.197743 15 1 0 3.902468 0.293763 0.397658 16 1 0 2.988831 -1.304780 0.197023 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0423524 1.3393375 1.3211616 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6255674509 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= 402 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= 402 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= 5708486. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -233.334063937 A.U. after 12 cycles Convg = 0.8805D-08 -V/T = 2.0092 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000811994 -0.000320950 -0.001769342 2 6 0.001250015 0.001229171 0.003929463 3 6 0.006892004 0.003080745 0.005623474 4 6 0.017483071 0.015379421 0.007433561 5 6 0.011953037 0.006545956 -0.019706295 6 6 -0.015034424 -0.011003643 -0.003401954 7 1 -0.000089668 0.000199546 -0.000525099 8 1 -0.000775535 -0.000278039 -0.000051294 9 1 0.000385713 -0.000290935 -0.000123345 10 1 -0.007554856 -0.006713868 -0.015805387 11 1 0.000161421 0.001979491 0.004023703 12 1 0.000329504 0.000019923 -0.000813201 13 1 -0.013770682 -0.007867004 0.020804396 14 1 0.000322500 0.000278708 0.000254115 15 1 -0.000873577 -0.001502376 -0.000235809 16 1 -0.001490516 -0.000736145 0.000363015 ------------------------------------------------------------------- Cartesian Forces: Max 0.020804396 RMS 0.007508184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026151285 RMS 0.004824056 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= 5.79D-01 RLast= 2.71D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00231 0.00489 0.00669 Eigenvalues --- 0.00670 0.01609 0.02906 0.02906 0.03889 Eigenvalues --- 0.04179 0.05297 0.05446 0.09075 0.09382 Eigenvalues --- 0.10038 0.12698 0.12888 0.14933 0.15459 Eigenvalues --- 0.15993 0.15996 0.15998 0.16000 0.16029 Eigenvalues --- 0.21830 0.21954 0.21970 0.22047 0.30243 Eigenvalues --- 0.30900 0.31626 0.33582 0.33835 0.34593 Eigenvalues --- 0.34607 0.35048 0.35070 0.35269 0.38419 Eigenvalues --- 0.45765 0.575101000.000001000.000001000.00000 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=-1.12252019D-02. Quartic linear search produced a step of -0.18028. Iteration 1 RMS(Cart)= 0.03987478 RMS(Int)= 0.00382013 Iteration 2 RMS(Cart)= 0.00373163 RMS(Int)= 0.00007354 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00007349 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85509 -0.00005 -0.00144 0.00145 0.00001 2.85511 R2 2.51771 -0.00174 -0.00125 -0.00082 -0.00206 2.51565 R3 2.05833 0.00043 -0.00076 0.00242 0.00166 2.06000 R4 2.94782 -0.00074 -0.01068 0.01137 0.00069 2.94851 R5 2.07488 -0.00043 -0.00004 -0.00102 -0.00106 2.07382 R6 2.07654 -0.00043 -0.00283 0.00272 -0.00011 2.07643 R7 2.84744 0.00158 -0.00640 0.01141 0.00501 2.85245 R8 2.02504 0.01870 -0.01769 0.24908 0.23139 2.25643 R9 2.07677 -0.00011 -0.00175 0.00269 0.00094 2.07771 R10 2.48414 0.02206 0.00390 0.10354 0.10745 2.59159 R11 2.06288 -0.00063 -0.00017 -0.00165 -0.00183 2.06105 R12 2.13351 -0.02615 -0.03623 -0.13912 -0.17536 1.95816 R13 2.05216 0.00043 -0.00038 0.00195 0.00157 2.05374 R14 2.04882 0.00071 0.00000 0.00147 0.00147 2.05029 R15 2.05349 0.00038 -0.00062 0.00181 0.00119 2.05468 A1 2.18312 -0.00142 -0.00205 -0.00259 -0.00464 2.17848 A2 2.01127 0.00099 0.00020 0.00418 0.00438 2.01565 A3 2.08853 0.00043 0.00188 -0.00148 0.00039 2.08892 A4 1.94981 -0.00104 -0.00067 -0.00444 -0.00513 1.94468 A5 1.91064 0.00083 0.00432 0.00226 0.00661 1.91725 A6 1.92318 0.00012 0.00258 -0.00351 -0.00093 1.92224 A7 1.91049 0.00013 -0.00490 0.00671 0.00182 1.91230 A8 1.88778 0.00019 -0.00228 -0.00013 -0.00241 1.88537 A9 1.88053 -0.00022 0.00073 -0.00074 0.00010 1.88063 A10 1.97077 -0.00304 0.00264 -0.02134 -0.01885 1.95192 A11 1.89601 0.00085 -0.00386 0.01204 0.00826 1.90428 A12 1.89980 -0.00005 0.00023 -0.00830 -0.00832 1.89147 A13 1.90414 0.00150 -0.00100 0.01316 0.01222 1.91636 A14 1.94378 -0.00034 0.00498 -0.01723 -0.01255 1.93123 A15 1.84454 0.00140 -0.00383 0.02556 0.02179 1.86632 A16 2.18684 -0.00175 0.00100 -0.01126 -0.01036 2.17648 A17 2.01380 0.00028 0.00184 0.00305 0.00479 2.01859 A18 2.08207 0.00148 -0.00278 0.00891 0.00603 2.08811 A19 2.13199 -0.00104 -0.00317 -0.00077 -0.00395 2.12805 A20 2.12503 0.00078 0.00634 -0.00539 0.00094 2.12598 A21 2.02616 0.00026 -0.00317 0.00616 0.00299 2.02915 A22 2.12374 0.00087 -0.00200 0.00530 0.00315 2.12689 A23 2.11535 0.00125 -0.00389 0.00971 0.00567 2.12103 A24 2.04409 -0.00211 0.00589 -0.01494 -0.00920 2.03488 D1 -2.04684 -0.00010 -0.00238 -0.00784 -0.01022 -2.05706 D2 0.07224 -0.00005 -0.00608 -0.00076 -0.00681 0.06543 D3 2.13740 0.00027 -0.00080 -0.00239 -0.00322 2.13418 D4 1.06992 0.00001 -0.00067 -0.00253 -0.00320 1.06672 D5 -3.09419 0.00006 -0.00437 0.00455 0.00021 -3.09398 D6 -1.02902 0.00037 0.00091 0.00293 0.00381 -1.02522 D7 3.12282 0.00018 0.00203 0.00592 0.00794 3.13076 D8 -0.02095 0.00005 0.00169 0.00294 0.00462 -0.01634 D9 0.00708 0.00006 0.00027 0.00032 0.00059 0.00767 D10 -3.13669 -0.00007 -0.00008 -0.00266 -0.00273 -3.13943 D11 -3.12251 -0.00076 0.00359 -0.01476 -0.01112 -3.13363 D12 -1.00785 -0.00024 0.00132 -0.00358 -0.00227 -1.01012 D13 0.99262 0.00184 -0.00505 0.02861 0.02348 1.01610 D14 1.04151 -0.00121 0.00191 -0.01928 -0.01731 1.02420 D15 -3.12702 -0.00069 -0.00036 -0.00809 -0.00846 -3.13548 D16 -1.12654 0.00138 -0.00673 0.02409 0.01728 -1.10926 D17 -1.00296 -0.00114 0.00487 -0.02201 -0.01706 -1.02002 D18 1.11170 -0.00061 0.00260 -0.01083 -0.00821 1.10349 D19 3.11218 0.00146 -0.00377 0.02136 0.01753 3.12971 D20 2.02310 0.00097 0.00026 0.03010 0.03026 2.05336 D21 -1.08483 0.00066 -0.00294 0.00525 0.00225 -1.08258 D22 -0.08694 0.00083 0.00414 0.01963 0.02377 -0.06317 D23 3.08831 0.00052 0.00095 -0.00522 -0.00424 3.08407 D24 -2.11635 -0.00159 0.00658 -0.00956 -0.00293 -2.11928 D25 1.05891 -0.00190 0.00338 -0.03441 -0.03094 1.02796 D26 -3.10598 -0.00073 -0.00511 -0.06323 -0.06836 3.10885 D27 0.03315 -0.00037 -0.00319 -0.03202 -0.03524 -0.00209 D28 0.00074 -0.00044 -0.00176 -0.03761 -0.03935 -0.03861 D29 3.13987 -0.00007 0.00016 -0.00640 -0.00622 3.13365 Item Value Threshold Converged? Maximum Force 0.026151 0.000450 NO RMS Force 0.004824 0.000300 NO Maximum Displacement 0.204599 0.001800 NO RMS Displacement 0.042356 0.001200 NO Predicted change in Energy=-6.449931D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.932755 1.481699 -0.716604 2 6 0 0.128332 0.987718 0.463046 3 6 0 0.189014 -0.566737 0.583358 4 6 0 -0.620898 -1.071393 1.752889 5 6 0 1.990612 2.285421 -0.632163 6 6 0 -1.708187 -1.900809 1.649738 7 1 0 0.605028 1.121299 -1.691813 8 1 0 0.505046 1.442913 1.387823 9 1 0 -0.925182 1.279191 0.351170 10 1 0 -0.216034 -1.053228 -0.429076 11 1 0 1.242319 -0.865749 0.683298 12 1 0 -0.294825 -0.729240 2.735819 13 1 0 2.516108 2.589654 -1.471824 14 1 0 2.348241 2.663278 0.322008 15 1 0 -2.239573 -2.260021 2.524808 16 1 0 -2.064053 -2.254371 0.685087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510857 0.000000 3 C 2.537547 1.560284 0.000000 4 C 3.876921 2.542632 1.509449 0.000000 5 C 1.331225 2.520239 3.585812 4.876131 0.000000 6 C 4.900562 3.622793 2.552702 1.371411 6.034294 7 H 1.090104 2.210995 2.863378 4.263421 2.097113 8 H 2.147801 1.097418 2.187631 2.778985 2.645197 9 H 2.152459 1.098801 2.168592 2.753661 3.237483 10 H 2.797901 2.253871 1.194053 2.219283 4.007132 11 H 2.750649 2.173665 1.099476 2.158215 3.495748 12 H 4.279536 2.879671 2.212147 1.090662 5.065048 13 H 2.074832 3.465746 4.427408 5.800245 1.036211 14 H 2.116232 2.784850 3.894041 4.981061 1.086792 15 H 5.879702 4.517261 3.540406 2.151466 6.965772 16 H 4.990373 3.920076 2.816872 2.149961 6.227774 6 7 8 9 10 6 C 0.000000 7 H 5.064589 0.000000 8 H 4.018392 3.097997 0.000000 9 H 3.523035 2.557391 1.773980 0.000000 10 H 2.695623 2.645224 3.170457 2.559659 0.000000 11 H 3.272742 3.161590 2.523856 3.067432 1.843725 12 H 2.133011 4.882433 2.678645 3.180833 3.182411 13 H 6.910360 2.420060 3.679261 4.108904 4.671457 14 H 6.248869 3.077656 2.454103 3.554130 4.577341 15 H 1.084967 6.107780 4.747357 4.356415 3.778425 16 H 1.087289 4.916176 4.556755 3.727544 2.469672 11 12 13 14 15 11 H 0.000000 12 H 2.567935 0.000000 13 H 4.266954 6.051501 0.000000 14 H 3.715861 4.931679 1.803173 0.000000 15 H 4.178365 2.483921 7.880921 7.080907 0.000000 16 H 3.586136 3.108326 7.006762 6.616905 1.848083 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.880247 0.449461 -0.179512 2 6 0 -0.564770 -0.217977 -0.506218 3 6 0 0.549426 0.192598 0.505949 4 6 0 1.871015 -0.460570 0.181588 5 6 0 -2.997736 -0.194162 0.150829 6 6 0 3.014732 0.216793 -0.155840 7 1 0 -1.873883 1.539103 -0.210595 8 1 0 -0.687390 -1.308471 -0.495456 9 1 0 -0.233225 0.071954 -1.512887 10 1 0 0.671218 1.380348 0.492592 11 1 0 0.218045 -0.083966 1.517160 12 1 0 1.881829 -1.550404 0.222682 13 1 0 -3.874509 0.310181 0.375867 14 1 0 -3.042305 -1.279158 0.194568 15 1 0 3.949116 -0.298781 -0.351449 16 1 0 3.036588 1.302345 -0.213253 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7654403 1.3318614 1.3112480 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 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 210.4817621261 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= 402 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= 402 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= 5708486. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -233.328227020 A.U. after 15 cycles Convg = 0.2400D-08 -V/T = 2.0099 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000951764 0.000147229 0.001372958 2 6 -0.000529231 -0.000920375 -0.002073520 3 6 -0.015915294 -0.016557481 -0.036073032 4 6 -0.031029801 -0.025765247 -0.004738819 5 6 -0.017716121 -0.010268154 0.029551208 6 6 0.032298893 0.023188220 0.002990506 7 1 -0.000092522 0.000093988 0.000283623 8 1 0.000029321 -0.000507491 0.000017062 9 1 0.000463455 -0.000163737 0.000101456 10 1 0.015380269 0.018679813 0.039063816 11 1 -0.001437928 -0.000118320 -0.000039348 12 1 -0.000659661 -0.001195916 -0.000486253 13 1 0.019715544 0.011304908 -0.031550055 14 1 -0.000926332 -0.000611548 0.000799276 15 1 -0.000206379 0.001918186 0.000480739 16 1 0.001577551 0.000775927 0.000300384 ------------------------------------------------------------------- Cartesian Forces: Max 0.039063816 RMS 0.014437874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045952351 RMS 0.008971815 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 8 7 Trust test=-9.05D-01 RLast= 3.31D-01 DXMaxT set to 3.00D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.67620. Iteration 1 RMS(Cart)= 0.02865958 RMS(Int)= 0.00017303 Iteration 2 RMS(Cart)= 0.00020466 RMS(Int)= 0.00001899 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85511 -0.00012 -0.00001 0.00000 -0.00001 2.85510 R2 2.51565 0.00103 0.00139 0.00000 0.00139 2.51704 R3 2.06000 -0.00026 -0.00113 0.00000 -0.00113 2.05887 R4 2.94851 -0.00082 -0.00047 0.00000 -0.00047 2.94804 R5 2.07382 -0.00019 0.00072 0.00000 0.00072 2.07454 R6 2.07643 -0.00050 0.00007 0.00000 0.00007 2.07651 R7 2.85245 -0.00182 -0.00339 0.00000 -0.00339 2.84906 R8 2.25643 -0.04595 -0.15647 0.00000 -0.15647 2.09997 R9 2.07771 -0.00135 -0.00063 0.00000 -0.00063 2.07708 R10 2.59159 -0.04263 -0.07265 0.00000 -0.07265 2.51894 R11 2.06105 -0.00101 0.00123 0.00000 0.00123 2.06229 R12 1.95816 0.03888 0.11857 0.00000 0.11857 2.07673 R13 2.05374 0.00018 -0.00106 0.00000 -0.00106 2.05267 R14 2.05029 -0.00015 -0.00099 0.00000 -0.00099 2.04930 R15 2.05468 -0.00104 -0.00081 0.00000 -0.00081 2.05387 A1 2.17848 0.00051 0.00314 0.00000 0.00314 2.18162 A2 2.01565 -0.00040 -0.00296 0.00000 -0.00296 2.01269 A3 2.08892 -0.00011 -0.00027 0.00000 -0.00027 2.08866 A4 1.94468 0.00108 0.00347 0.00000 0.00347 1.94815 A5 1.91725 -0.00010 -0.00447 0.00000 -0.00447 1.91278 A6 1.92224 -0.00028 0.00063 0.00000 0.00063 1.92288 A7 1.91230 -0.00084 -0.00123 0.00000 -0.00123 1.91107 A8 1.88537 -0.00013 0.00163 0.00000 0.00163 1.88700 A9 1.88063 0.00022 -0.00007 0.00000 -0.00007 1.88056 A10 1.95192 0.00161 0.01275 0.00000 0.01279 1.96471 A11 1.90428 -0.00056 -0.00559 0.00000 -0.00561 1.89867 A12 1.89147 0.00007 0.00563 0.00000 0.00571 1.89718 A13 1.91636 -0.00063 -0.00826 0.00000 -0.00828 1.90808 A14 1.93123 -0.00074 0.00849 0.00000 0.00857 1.93979 A15 1.86632 0.00019 -0.01473 0.00000 -0.01474 1.85158 A16 2.17648 0.00002 0.00701 0.00000 0.00703 2.18351 A17 2.01859 0.00092 -0.00324 0.00000 -0.00322 2.01537 A18 2.08811 -0.00094 -0.00408 0.00000 -0.00406 2.08405 A19 2.12805 0.00082 0.00267 0.00000 0.00267 2.13071 A20 2.12598 -0.00180 -0.00064 0.00000 -0.00064 2.12534 A21 2.02915 0.00098 -0.00202 0.00000 -0.00202 2.02713 A22 2.12689 -0.00056 -0.00213 0.00000 -0.00210 2.12480 A23 2.12103 -0.00115 -0.00384 0.00000 -0.00380 2.11722 A24 2.03488 0.00174 0.00622 0.00000 0.00625 2.04114 D1 -2.05706 0.00039 0.00691 0.00000 0.00691 -2.05015 D2 0.06543 -0.00001 0.00461 0.00000 0.00461 0.07003 D3 2.13418 0.00003 0.00218 0.00000 0.00218 2.13636 D4 1.06672 0.00032 0.00216 0.00000 0.00216 1.06888 D5 -3.09398 -0.00008 -0.00014 0.00000 -0.00014 -3.09412 D6 -1.02522 -0.00004 -0.00257 0.00000 -0.00257 -1.02779 D7 3.13076 -0.00011 -0.00537 0.00000 -0.00537 3.12539 D8 -0.01634 -0.00004 -0.00312 0.00000 -0.00312 -0.01946 D9 0.00767 -0.00003 -0.00040 0.00000 -0.00040 0.00727 D10 -3.13943 0.00004 0.00185 0.00000 0.00185 -3.13758 D11 -3.13363 0.00002 0.00752 0.00000 0.00750 -3.12613 D12 -1.01012 -0.00010 0.00153 0.00000 0.00154 -1.00858 D13 1.01610 -0.00014 -0.01587 0.00000 -0.01586 1.00024 D14 1.02420 0.00000 0.01170 0.00000 0.01169 1.03589 D15 -3.13548 -0.00012 0.00572 0.00000 0.00572 -3.12975 D16 -1.10926 -0.00016 -0.01169 0.00000 -0.01167 -1.12093 D17 -1.02002 0.00026 0.01153 0.00000 0.01152 -1.00850 D18 1.10349 0.00014 0.00555 0.00000 0.00555 1.10905 D19 3.12971 0.00010 -0.01186 0.00000 -0.01184 3.11787 D20 2.05336 -0.00050 -0.02046 0.00000 -0.02044 2.03292 D21 -1.08258 -0.00010 -0.00152 0.00000 -0.00150 -1.08408 D22 -0.06317 -0.00043 -0.01607 0.00000 -0.01607 -0.07925 D23 3.08407 -0.00003 0.00287 0.00000 0.00287 3.08693 D24 -2.11928 0.00018 0.00198 0.00000 0.00196 -2.11732 D25 1.02796 0.00057 0.02092 0.00000 0.02090 1.04886 D26 3.10885 0.00161 0.04623 0.00000 0.04623 -3.12811 D27 -0.00209 0.00053 0.02383 0.00000 0.02383 0.02174 D28 -0.03861 0.00120 0.02661 0.00000 0.02660 -0.01200 D29 3.13365 0.00013 0.00421 0.00000 0.00421 3.13785 Item Value Threshold Converged? Maximum Force 0.045952 0.000450 NO RMS Force 0.008972 0.000300 NO Maximum Displacement 0.138259 0.001800 NO RMS Displacement 0.028650 0.001200 NO Predicted change in Energy=-1.456961D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.923032 1.480228 -0.712325 2 6 0 0.120233 0.981594 0.466467 3 6 0 0.183288 -0.572360 0.588814 4 6 0 -0.628664 -1.095059 1.746635 5 6 0 1.983494 2.281966 -0.630109 6 6 0 -1.691260 -1.892691 1.639561 7 1 0 0.593249 1.120302 -1.686351 8 1 0 0.500215 1.437546 1.389983 9 1 0 -0.933592 1.273320 0.357860 10 1 0 -0.192073 -1.021229 -0.355913 11 1 0 1.236040 -0.876768 0.673437 12 1 0 -0.308998 -0.757989 2.734140 13 1 0 2.542143 2.603982 -1.520011 14 1 0 2.343903 2.657707 0.323210 15 1 0 -2.243765 -2.227017 2.510754 16 1 0 -2.038542 -2.243906 0.671412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510852 0.000000 3 C 2.540335 1.560037 0.000000 4 C 3.884115 2.551894 1.507657 0.000000 5 C 1.331963 2.522932 3.587993 4.886367 0.000000 6 C 4.872625 3.594325 2.522157 1.332964 6.006911 7 H 1.089509 2.208531 2.865231 4.264539 2.097116 8 H 2.144831 1.097798 2.186787 2.795649 2.644605 9 H 2.152943 1.098839 2.169630 2.762407 3.240809 10 H 2.761843 2.187497 1.111255 2.148668 3.964767 11 H 2.752043 2.177469 1.099141 2.162527 3.497931 12 H 4.290179 2.890109 2.208898 1.091315 5.080848 13 H 2.129954 3.527590 4.483357 5.865825 1.098958 14 H 2.116050 2.788294 3.895143 4.994552 1.086229 15 H 5.844699 4.479150 3.510318 2.115126 6.932941 16 H 4.955282 3.886665 2.781622 2.112750 6.193081 6 7 8 9 10 6 C 0.000000 7 H 5.035752 0.000000 8 H 3.994412 3.094048 0.000000 9 H 3.498634 2.556063 1.774275 0.000000 10 H 2.643658 2.640635 3.094025 2.514812 0.000000 11 H 3.245701 3.157541 2.531981 3.070793 1.766334 12 H 2.096736 4.887000 2.698510 3.187952 3.103449 13 H 6.937195 2.455029 3.741405 4.168669 4.687560 14 H 6.222656 3.076807 2.454788 3.558048 4.519619 15 H 1.084441 6.071975 4.713234 4.313219 3.725741 16 H 1.086863 4.878859 4.529318 3.700014 2.441267 11 12 13 14 15 11 H 0.000000 12 H 2.578323 0.000000 13 H 4.316566 6.126145 0.000000 14 H 3.720556 4.951509 1.854629 0.000000 15 H 4.160282 2.439523 7.905096 7.049296 0.000000 16 H 3.548514 3.074756 7.020473 6.584291 1.850832 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.876183 0.446236 -0.182324 2 6 0 -0.558900 -0.217792 -0.508675 3 6 0 0.556025 0.188367 0.504091 4 6 0 1.886106 -0.446044 0.185595 5 6 0 -2.993784 -0.196822 0.151698 6 6 0 2.991025 0.218502 -0.152522 7 1 0 -1.869142 1.535297 -0.212773 8 1 0 -0.683808 -1.308411 -0.498162 9 1 0 -0.227795 0.071748 -1.515642 10 1 0 0.664014 1.294306 0.492916 11 1 0 0.223877 -0.074999 1.518205 12 1 0 1.906744 -1.536549 0.222219 13 1 0 -3.923554 0.336296 0.394641 14 1 0 -3.038111 -1.281222 0.196463 15 1 0 3.917813 -0.295304 -0.382915 16 1 0 3.004228 1.304152 -0.202129 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9535119 1.3369160 1.3179581 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2334415208 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= 402 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= 402 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= 5708486. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -233.335941615 A.U. after 12 cycles Convg = 0.4790D-08 -V/T = 2.0095 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000221210 -0.000182589 -0.000737762 2 6 0.000677135 0.000532229 0.001995173 3 6 -0.002320344 -0.005391974 -0.012492389 4 6 -0.000156730 0.000807508 0.003149245 5 6 0.004296280 0.002252011 -0.006849524 6 6 0.002221153 0.001331135 -0.001017301 7 1 -0.000091310 0.000163407 -0.000267240 8 1 -0.000513944 -0.000348652 -0.000033302 9 1 0.000409329 -0.000250855 -0.000049727 10 1 0.001702517 0.003578927 0.006594365 11 1 -0.000399021 0.001319967 0.002701766 12 1 -0.000018011 -0.000403954 -0.000721781 13 1 -0.004849787 -0.002792060 0.006931554 14 1 -0.000091124 -0.000013708 0.000440994 15 1 -0.000626423 -0.000354433 -0.000017078 16 1 -0.000460931 -0.000246959 0.000373008 ------------------------------------------------------------------- Cartesian Forces: Max 0.012492389 RMS 0.003010217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008895439 RMS 0.001532916 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 Eigenvalues --- 0.00230 0.00230 0.00233 0.00489 0.00669 Eigenvalues --- 0.00670 0.01608 0.02906 0.02906 0.03901 Eigenvalues --- 0.04187 0.05262 0.05451 0.09054 0.09317 Eigenvalues --- 0.12686 0.12838 0.14808 0.15462 0.15969 Eigenvalues --- 0.15997 0.15998 0.16000 0.16020 0.21786 Eigenvalues --- 0.21936 0.21967 0.21997 0.29438 0.30226 Eigenvalues --- 0.31071 0.31626 0.33600 0.33836 0.34598 Eigenvalues --- 0.34605 0.35050 0.35072 0.35269 0.41488 Eigenvalues --- 0.53256 0.575271000.000001000.000001000.00000 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=-6.78462878D-04. Quartic linear search produced a step of -0.00574. Iteration 1 RMS(Cart)= 0.01650699 RMS(Int)= 0.00026819 Iteration 2 RMS(Cart)= 0.00030355 RMS(Int)= 0.00012875 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85510 -0.00008 0.00000 0.00019 0.00019 2.85528 R2 2.51704 -0.00081 0.00000 -0.00095 -0.00095 2.51610 R3 2.05887 0.00021 0.00000 0.00088 0.00088 2.05976 R4 2.94804 -0.00076 0.00000 0.00506 0.00506 2.95310 R5 2.07454 -0.00035 0.00000 -0.00096 -0.00096 2.07358 R6 2.07651 -0.00045 0.00000 -0.00042 -0.00042 2.07609 R7 2.84906 0.00045 -0.00001 0.00323 0.00323 2.85229 R8 2.09997 -0.00763 -0.00043 -0.01821 -0.01864 2.08133 R9 2.07708 -0.00054 0.00000 -0.00074 -0.00074 2.07633 R10 2.51894 -0.00129 -0.00020 -0.00346 -0.00366 2.51527 R11 2.06229 -0.00078 0.00000 -0.00209 -0.00209 2.06020 R12 2.07673 -0.00890 0.00033 -0.02562 -0.02530 2.05143 R13 2.05267 0.00035 0.00000 0.00115 0.00115 2.05383 R14 2.04930 0.00042 0.00000 0.00108 0.00108 2.05037 R15 2.05387 -0.00011 0.00000 -0.00004 -0.00004 2.05383 A1 2.18162 -0.00079 0.00001 -0.00254 -0.00253 2.17909 A2 2.01269 0.00054 -0.00001 0.00259 0.00259 2.01528 A3 2.08866 0.00026 0.00000 -0.00001 -0.00001 2.08864 A4 1.94815 -0.00035 0.00001 -0.00116 -0.00116 1.94699 A5 1.91278 0.00053 -0.00001 0.00381 0.00379 1.91658 A6 1.92288 -0.00001 0.00000 -0.00262 -0.00262 1.92026 A7 1.91107 -0.00018 0.00000 0.00185 0.00184 1.91292 A8 1.88700 0.00008 0.00000 -0.00043 -0.00043 1.88658 A9 1.88056 -0.00007 0.00000 -0.00151 -0.00151 1.87905 A10 1.96471 -0.00157 0.00003 -0.01344 -0.01367 1.95104 A11 1.89867 0.00042 -0.00002 0.01144 0.01148 1.91015 A12 1.89718 -0.00002 0.00002 -0.01100 -0.01145 1.88573 A13 1.90808 0.00082 -0.00002 0.01198 0.01207 1.92015 A14 1.93979 -0.00048 0.00002 -0.02055 -0.02091 1.91888 A15 1.85158 0.00100 -0.00004 0.02440 0.02448 1.87606 A16 2.18351 -0.00117 0.00002 -0.00601 -0.00600 2.17751 A17 2.01537 0.00051 -0.00001 0.00262 0.00261 2.01798 A18 2.08405 0.00066 -0.00001 0.00353 0.00351 2.08756 A19 2.13071 -0.00044 0.00001 -0.00114 -0.00113 2.12958 A20 2.12534 -0.00007 0.00000 -0.00333 -0.00333 2.12201 A21 2.02713 0.00051 -0.00001 0.00446 0.00445 2.03158 A22 2.12480 0.00036 -0.00001 0.00257 0.00215 2.12695 A23 2.11722 0.00047 -0.00001 0.00404 0.00361 2.12084 A24 2.04114 -0.00083 0.00002 -0.00624 -0.00664 2.03450 D1 -2.05015 0.00006 0.00002 0.00910 0.00912 -2.04103 D2 0.07003 -0.00004 0.00001 0.01327 0.01328 0.08331 D3 2.13636 0.00019 0.00001 0.01216 0.01216 2.14852 D4 1.06888 0.00011 0.00001 0.01144 0.01145 1.08033 D5 -3.09412 0.00001 0.00000 0.01560 0.01560 -3.07852 D6 -1.02779 0.00024 -0.00001 0.01449 0.01448 -1.01331 D7 3.12539 0.00009 -0.00001 0.00241 0.00239 3.12778 D8 -0.01946 0.00002 -0.00001 0.00061 0.00060 -0.01886 D9 0.00727 0.00003 0.00000 -0.00005 -0.00005 0.00722 D10 -3.13758 -0.00003 0.00001 -0.00185 -0.00185 -3.13942 D11 -3.12613 -0.00051 0.00002 -0.01562 -0.01552 3.14154 D12 -1.00858 -0.00019 0.00000 -0.00130 -0.00130 -1.00988 D13 1.00024 0.00120 -0.00004 0.02780 0.02768 1.02792 D14 1.03589 -0.00082 0.00003 -0.02092 -0.02081 1.01508 D15 -3.12975 -0.00051 0.00002 -0.00659 -0.00658 -3.13634 D16 -1.12093 0.00089 -0.00003 0.02250 0.02240 -1.09854 D17 -1.00850 -0.00068 0.00003 -0.01988 -0.01977 -1.02827 D18 1.10905 -0.00037 0.00002 -0.00556 -0.00555 1.10350 D19 3.11787 0.00102 -0.00003 0.02354 0.02343 3.14130 D20 2.03292 0.00049 -0.00006 0.01234 0.01213 2.04506 D21 -1.08408 0.00042 0.00000 0.00530 0.00515 -1.07893 D22 -0.07925 0.00042 -0.00004 -0.00165 -0.00172 -0.08097 D23 3.08693 0.00034 0.00001 -0.00868 -0.00870 3.07823 D24 -2.11732 -0.00102 0.00001 -0.02671 -0.02653 -2.14385 D25 1.04886 -0.00110 0.00006 -0.03375 -0.03351 1.01535 D26 -3.12811 0.00005 0.00013 0.04317 0.04328 -3.08483 D27 0.02174 -0.00008 0.00007 -0.01208 -0.01201 0.00974 D28 -0.01200 0.00012 0.00007 0.05044 0.05051 0.03851 D29 3.13785 -0.00001 0.00001 -0.00481 -0.00478 3.13307 Item Value Threshold Converged? Maximum Force 0.008895 0.000450 NO RMS Force 0.001533 0.000300 NO Maximum Displacement 0.064324 0.001800 NO RMS Displacement 0.016592 0.001200 NO Predicted change in Energy=-3.398953D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919373 1.483273 -0.715661 2 6 0 0.115608 0.975972 0.458896 3 6 0 0.182219 -0.581335 0.570412 4 6 0 -0.619070 -1.093830 1.742361 5 6 0 1.983623 2.277983 -0.622944 6 6 0 -1.678300 -1.894019 1.645629 7 1 0 0.586676 1.139088 -1.694893 8 1 0 0.487688 1.427754 1.387064 9 1 0 -0.938278 1.265220 0.346535 10 1 0 -0.186697 -1.031959 -0.364414 11 1 0 1.236505 -0.869743 0.682442 12 1 0 -0.289754 -0.752447 2.723976 13 1 0 2.535515 2.605304 -1.498583 14 1 0 2.343413 2.637757 0.337437 15 1 0 -2.251796 -2.192978 2.516821 16 1 0 -2.038019 -2.246416 0.682486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510952 0.000000 3 C 2.541649 1.562715 0.000000 4 C 3.879450 2.543839 1.509364 0.000000 5 C 1.331461 2.520930 3.583971 4.872145 0.000000 6 C 4.871313 3.586543 2.518087 1.331025 5.996807 7 H 1.089975 2.210728 2.873160 4.272524 2.097049 8 H 2.147297 1.097291 2.190130 2.776605 2.645911 9 H 2.150970 1.098619 2.171496 2.759590 3.240846 10 H 2.770046 2.191122 1.101390 2.151576 3.966464 11 H 2.755348 2.170955 1.098749 2.148675 3.488609 12 H 4.276860 2.877905 2.211306 1.090210 5.055059 13 H 2.117507 3.513174 4.469162 5.842834 1.085573 14 H 2.114176 2.781977 3.884275 4.967380 1.086838 15 H 5.832672 4.458913 3.508608 2.115114 6.912770 16 H 4.961004 3.882253 2.777501 2.113103 6.192571 6 7 8 9 10 6 C 0.000000 7 H 5.048657 0.000000 8 H 3.973982 3.097029 0.000000 9 H 3.495148 2.551240 1.772709 0.000000 10 H 2.647319 2.661151 3.093971 2.519395 0.000000 11 H 3.236195 3.179528 2.517084 3.066036 1.774183 12 H 2.096206 4.885943 2.673018 3.184931 3.102725 13 H 6.919986 2.446691 3.729233 4.155421 4.682569 14 H 6.198591 3.076117 2.451437 3.557167 4.512301 15 H 1.085012 6.074383 4.678763 4.288893 3.730163 16 H 1.086841 4.899244 4.513884 3.695116 2.449143 11 12 13 14 15 11 H 0.000000 12 H 2.551683 0.000000 13 H 4.303515 6.089880 0.000000 14 H 3.694161 4.911479 1.846327 0.000000 15 H 4.157420 2.442878 7.878155 7.014390 0.000000 16 H 3.552145 3.075069 7.015231 6.570476 1.847522 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.877584 0.448016 0.182932 2 6 0 0.555643 -0.205431 0.512256 3 6 0 -0.555920 0.201609 -0.507952 4 6 0 -1.879006 -0.448449 -0.183837 5 6 0 2.987043 -0.206680 -0.153611 6 6 0 -2.987778 0.210271 0.145312 7 1 0 1.882798 1.537498 0.215305 8 1 0 0.670739 -1.296664 0.515354 9 1 0 0.225701 0.097782 1.515334 10 1 0 -0.665507 1.297522 -0.512898 11 1 0 -0.225019 -0.101705 -1.510825 12 1 0 -1.889121 -1.538159 -0.215276 13 1 0 3.910440 0.311129 -0.393778 14 1 0 3.016165 -1.292232 -0.197736 15 1 0 -3.901158 -0.306976 0.419979 16 1 0 -3.010434 1.295788 0.193937 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8784257 1.3414438 1.3225678 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4317447673 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= 402 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= 402 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= 5708486. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -233.336224920 A.U. after 13 cycles Convg = 0.9504D-08 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000286878 -0.000270806 -0.000257291 2 6 -0.000457787 -0.000392978 -0.000320479 3 6 0.001208494 -0.000989753 -0.001966872 4 6 0.000355250 -0.000047138 0.000456332 5 6 0.000458640 0.000239281 0.000037092 6 6 -0.002547659 0.002292000 -0.000375982 7 1 -0.000061228 0.000094976 0.000139887 8 1 -0.000035564 -0.000595587 -0.000026723 9 1 0.000126964 -0.000251413 0.000027851 10 1 0.000545379 0.001397227 0.002420243 11 1 -0.000008485 0.000454813 -0.000191062 12 1 -0.000121655 0.000408264 -0.000436404 13 1 -0.000146224 -0.000110747 0.000099472 14 1 -0.000055354 -0.000055451 0.000021617 15 1 0.000836796 -0.001744015 0.000215898 16 1 0.000189310 -0.000428673 0.000156422 ------------------------------------------------------------------- Cartesian Forces: Max 0.002547659 RMS 0.000826166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002810626 RMS 0.000543225 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 Trust test= 8.34D-01 RLast= 1.16D-01 DXMaxT set to 3.49D-01 Eigenvalues --- 0.00230 0.00233 0.00319 0.00488 0.00667 Eigenvalues --- 0.00677 0.01607 0.02906 0.02907 0.04162 Eigenvalues --- 0.04448 0.04815 0.05453 0.09106 0.09184 Eigenvalues --- 0.12669 0.12760 0.15014 0.15711 0.15949 Eigenvalues --- 0.15991 0.15998 0.16001 0.16108 0.21319 Eigenvalues --- 0.21922 0.21956 0.22120 0.30174 0.30746 Eigenvalues --- 0.31331 0.31729 0.33582 0.33837 0.34464 Eigenvalues --- 0.34634 0.35040 0.35061 0.35270 0.35437 Eigenvalues --- 0.51457 0.575601000.000001000.000001000.00000 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=-1.20798243D-03. Quartic linear search produced a step of -0.14426. Maximum step size ( 0.349) exceeded in Quadratic search. -- Step size scaled by 0.688 Iteration 1 RMS(Cart)= 0.04039517 RMS(Int)= 0.00591668 Iteration 2 RMS(Cart)= 0.00605422 RMS(Int)= 0.00217207 Iteration 3 RMS(Cart)= 0.00009317 RMS(Int)= 0.00217010 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00217010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85528 -0.00011 -0.00003 0.00060 0.00058 2.85586 R2 2.51610 0.00026 0.00014 -0.00082 -0.00069 2.51541 R3 2.05976 -0.00014 -0.00013 0.00143 0.00131 2.06106 R4 2.95310 -0.00131 -0.00073 0.00704 0.00631 2.95942 R5 2.07358 -0.00028 0.00014 -0.00193 -0.00180 2.07178 R6 2.07609 -0.00019 0.00006 0.00002 0.00008 2.07617 R7 2.85229 0.00054 -0.00047 0.00825 0.00779 2.86007 R8 2.08133 -0.00281 0.00269 -0.01674 -0.01405 2.06727 R9 2.07633 -0.00015 0.00011 -0.00066 -0.00056 2.07578 R10 2.51527 0.00114 0.00053 -0.00046 0.00007 2.51534 R11 2.06020 -0.00030 0.00030 -0.00364 -0.00333 2.05686 R12 2.05143 -0.00019 0.00365 -0.03207 -0.02842 2.02301 R13 2.05383 -0.00002 -0.00017 0.00188 0.00171 2.05554 R14 2.05037 0.00021 -0.00016 0.00200 0.00184 2.05222 R15 2.05383 -0.00006 0.00001 0.00009 0.00010 2.05393 A1 2.17909 -0.00017 0.00037 -0.00371 -0.00335 2.17574 A2 2.01528 0.00003 -0.00037 0.00400 0.00363 2.01890 A3 2.08864 0.00014 0.00000 -0.00024 -0.00024 2.08840 A4 1.94699 0.00014 0.00017 -0.00152 -0.00136 1.94563 A5 1.91658 0.00025 -0.00055 0.00538 0.00483 1.92141 A6 1.92026 0.00004 0.00038 -0.00372 -0.00334 1.91693 A7 1.91292 -0.00054 -0.00027 0.00143 0.00116 1.91407 A8 1.88658 -0.00004 0.00006 0.00003 0.00009 1.88666 A9 1.87905 0.00015 0.00022 -0.00170 -0.00148 1.87757 A10 1.95104 -0.00055 0.00197 -0.02405 -0.02250 1.92854 A11 1.91015 -0.00009 -0.00166 0.01610 0.01456 1.92472 A12 1.88573 -0.00006 0.00165 -0.01732 -0.01649 1.86924 A13 1.92015 0.00004 -0.00174 0.01699 0.01545 1.93559 A14 1.91888 0.00056 0.00302 -0.02973 -0.02743 1.89146 A15 1.87606 0.00012 -0.00353 0.04004 0.03670 1.91276 A16 2.17751 0.00033 0.00086 -0.00897 -0.00814 2.16937 A17 2.01798 -0.00047 -0.00038 0.00214 0.00173 2.01971 A18 2.08756 0.00015 -0.00051 0.00707 0.00653 2.09410 A19 2.12958 -0.00007 0.00016 -0.00105 -0.00089 2.12870 A20 2.12201 -0.00005 0.00048 -0.00716 -0.00669 2.11532 A21 2.03158 0.00011 -0.00064 0.00821 0.00756 2.03915 A22 2.12695 0.00033 -0.00031 0.00893 -0.00154 2.12541 A23 2.12084 0.00003 -0.00052 0.01081 0.00012 2.12096 A24 2.03450 -0.00028 0.00096 -0.00942 -0.01887 2.01563 D1 -2.04103 0.00024 -0.00132 0.01817 0.01686 -2.02417 D2 0.08331 -0.00018 -0.00192 0.02266 0.02074 0.10406 D3 2.14852 0.00018 -0.00175 0.02160 0.01984 2.16836 D4 1.08033 0.00022 -0.00165 0.02064 0.01899 1.09931 D5 -3.07852 -0.00020 -0.00225 0.02512 0.02287 -3.05565 D6 -1.01331 0.00016 -0.00209 0.02406 0.02197 -0.99134 D7 3.12778 -0.00002 -0.00034 0.00251 0.00217 3.12995 D8 -0.01886 0.00000 -0.00009 0.00033 0.00025 -0.01862 D9 0.00722 0.00000 0.00001 -0.00009 -0.00008 0.00714 D10 -3.13942 0.00002 0.00027 -0.00227 -0.00200 -3.14143 D11 3.14154 0.00021 0.00224 -0.02187 -0.01947 3.12207 D12 -1.00988 -0.00016 0.00019 -0.00523 -0.00506 -1.01494 D13 1.02792 -0.00011 -0.00399 0.04152 0.03738 1.06530 D14 1.01508 0.00017 0.00300 -0.02864 -0.02548 0.98960 D15 -3.13634 -0.00021 0.00095 -0.01200 -0.01106 3.13579 D16 -1.09854 -0.00015 -0.00323 0.03476 0.03138 -1.06716 D17 -1.02827 0.00032 0.00285 -0.02741 -0.02439 -1.05266 D18 1.10350 -0.00006 0.00080 -0.01077 -0.00998 1.09352 D19 3.14130 0.00000 -0.00338 0.03599 0.03246 -3.10943 D20 2.04506 -0.00019 -0.00175 0.01345 0.01143 2.05648 D21 -1.07893 -0.00027 -0.00074 -0.00219 -0.00319 -1.08212 D22 -0.08097 0.00026 0.00025 -0.00259 -0.00239 -0.08336 D23 3.07823 0.00019 0.00126 -0.01823 -0.01700 3.06123 D24 -2.14385 -0.00025 0.00383 -0.04389 -0.03977 -2.18362 D25 1.01535 -0.00032 0.00483 -0.05953 -0.05438 0.96097 D26 -3.08483 -0.00170 -0.00624 -0.22479 -0.23009 2.96827 D27 0.00974 0.00038 0.00173 0.04577 0.04654 0.05628 D28 0.03851 -0.00163 -0.00729 -0.20862 -0.21494 -0.17644 D29 3.13307 0.00045 0.00069 0.06194 0.06169 -3.08842 Item Value Threshold Converged? Maximum Force 0.002811 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.200574 0.001800 NO RMS Displacement 0.043950 0.001200 NO Predicted change in Energy=-6.186904D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.921861 1.488693 -0.723636 2 6 0 0.105775 0.982492 0.443266 3 6 0 0.163236 -0.578955 0.548668 4 6 0 -0.638062 -1.059600 1.739274 5 6 0 2.000308 2.261287 -0.614676 6 6 0 -1.705563 -1.850215 1.655062 7 1 0 0.586209 1.166565 -1.710107 8 1 0 0.466941 1.428916 1.377197 9 1 0 -0.945165 1.277732 0.319079 10 1 0 -0.200841 -1.035070 -0.376610 11 1 0 1.215158 -0.853586 0.705642 12 1 0 -0.292045 -0.714628 2.711889 13 1 0 2.553078 2.586989 -1.471648 14 1 0 2.357198 2.596941 0.356484 15 1 0 -2.155652 -2.299117 2.535557 16 1 0 -2.043732 -2.248819 0.702122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511257 0.000000 3 C 2.543509 1.566055 0.000000 4 C 3.872089 2.530428 1.513486 0.000000 5 C 1.331098 2.518693 3.577035 4.850811 0.000000 6 C 4.869278 3.574021 2.516470 1.331061 5.982445 7 H 1.090666 2.213981 2.885794 4.284025 2.097155 8 H 2.150355 1.096341 2.193227 2.746788 2.647946 9 H 2.148848 1.098664 2.174522 2.752159 3.242698 10 H 2.783930 2.199265 1.093953 2.160724 3.970857 11 H 2.759553 2.161194 1.098455 2.131961 3.473059 12 H 4.258054 2.860967 2.214772 1.088446 5.017668 13 H 2.103960 3.497228 4.451542 5.813003 1.070531 14 H 2.110703 2.771802 3.864805 4.924833 1.087744 15 H 5.868640 4.501188 3.504844 2.115077 6.927717 16 H 4.979611 3.889570 2.771769 2.113252 6.199135 6 7 8 9 10 6 C 0.000000 7 H 5.067301 0.000000 8 H 3.943309 3.100725 0.000000 9 H 3.485270 2.544614 1.771021 0.000000 10 H 2.656378 2.691627 3.097257 2.527262 0.000000 11 H 3.228820 3.211297 2.494120 3.059239 1.791441 12 H 2.098684 4.885107 2.636711 3.181447 3.106418 13 H 6.899357 2.437836 3.716049 4.142290 4.680010 14 H 6.161943 3.074602 2.445242 3.556306 4.502499 15 H 1.085986 6.128166 4.702981 4.378573 3.728247 16 H 1.086894 4.939664 4.503881 3.713507 2.456237 11 12 13 14 15 11 H 0.000000 12 H 2.513165 0.000000 13 H 4.285812 6.041307 0.000000 14 H 3.651343 4.851074 1.838623 0.000000 15 H 4.098842 2.452494 7.880601 7.006109 0.000000 16 H 3.545004 3.075925 7.017192 6.555078 1.837536 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.881745 -0.451872 0.178318 2 6 0 -0.554200 0.183759 0.521091 3 6 0 0.555525 -0.214989 -0.509462 4 6 0 1.867378 0.454674 -0.161282 5 6 0 -2.977835 0.221713 -0.163282 6 6 0 2.980950 -0.199340 0.161124 7 1 0 -1.905045 -1.541925 0.206534 8 1 0 -0.655591 1.275007 0.550420 9 1 0 -0.229169 -0.146147 1.517374 10 1 0 0.669170 -1.302524 -0.542440 11 1 0 0.230007 0.151332 -1.492544 12 1 0 1.862733 1.542885 -0.183427 13 1 0 -3.894472 -0.274110 -0.408175 14 1 0 -2.982664 1.308834 -0.199778 15 1 0 3.937051 0.308079 0.249227 16 1 0 3.027539 -1.285096 0.143774 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8274325 1.3467369 1.3273598 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5965013017 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= 402 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= 402 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= 5708486. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -233.334525659 A.U. after 14 cycles Convg = 0.4620D-08 -V/T = 2.0092 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000759859 0.000063160 0.000262117 2 6 -0.001235608 -0.000986447 -0.004750970 3 6 0.000047776 0.008518282 0.009977986 4 6 -0.001656040 -0.000766568 -0.004381103 5 6 -0.004659986 -0.002648004 0.008618864 6 6 0.006370632 -0.012323553 0.001612130 7 1 -0.000058192 -0.000012040 0.000716864 8 1 0.000617128 -0.000746910 0.000163926 9 1 0.000051930 -0.000424149 0.000157321 10 1 0.000382636 -0.000487590 -0.000405658 11 1 -0.000055734 -0.001604672 -0.003454125 12 1 0.001111266 -0.000575709 0.000377560 13 1 0.005770197 0.003289194 -0.008053844 14 1 0.000168800 0.000076237 -0.000717982 15 1 -0.004844652 0.006135134 0.000693590 16 1 -0.001250295 0.002493633 -0.000816676 ------------------------------------------------------------------- Cartesian Forces: Max 0.012323553 RMS 0.003863452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010427945 RMS 0.002026297 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 8 7 9 11 10 Trust test=-2.75D+00 RLast= 3.51D-01 DXMaxT set to 1.74D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.83401. Iteration 1 RMS(Cart)= 0.03637536 RMS(Int)= 0.00295578 Iteration 2 RMS(Cart)= 0.00307309 RMS(Int)= 0.00029949 Iteration 3 RMS(Cart)= 0.00000585 RMS(Int)= 0.00029943 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85586 -0.00013 -0.00048 0.00000 -0.00048 2.85538 R2 2.51541 0.00144 0.00057 0.00000 0.00057 2.51598 R3 2.06106 -0.00063 -0.00109 0.00000 -0.00109 2.05997 R4 2.95942 -0.00115 -0.00526 0.00000 -0.00526 2.95415 R5 2.07178 0.00004 0.00150 0.00000 0.00150 2.07328 R6 2.07617 -0.00018 -0.00007 0.00000 -0.00007 2.07610 R7 2.86007 -0.00023 -0.00650 0.00000 -0.00650 2.85358 R8 2.06727 0.00042 0.01172 0.00000 0.01172 2.07899 R9 2.07578 -0.00015 0.00046 0.00000 0.00046 2.07624 R10 2.51534 0.00188 -0.00006 0.00000 -0.00006 2.51528 R11 2.05686 0.00051 0.00278 0.00000 0.00278 2.05965 R12 2.02301 0.01043 0.02371 0.00000 0.02371 2.04672 R13 2.05554 -0.00056 -0.00143 0.00000 -0.00143 2.05411 R14 2.05222 0.00003 -0.00154 0.00000 -0.00154 2.05068 R15 2.05393 0.00019 -0.00008 0.00000 -0.00008 2.05385 A1 2.17574 0.00073 0.00279 0.00000 0.00279 2.17853 A2 2.01890 -0.00072 -0.00302 0.00000 -0.00302 2.01588 A3 2.08840 0.00000 0.00020 0.00000 0.00020 2.08860 A4 1.94563 0.00121 0.00113 0.00000 0.00113 1.94677 A5 1.92141 -0.00029 -0.00403 0.00000 -0.00403 1.91738 A6 1.91693 0.00004 0.00278 0.00000 0.00278 1.91971 A7 1.91407 -0.00105 -0.00097 0.00000 -0.00097 1.91311 A8 1.88666 -0.00042 -0.00007 0.00000 -0.00007 1.88659 A9 1.87757 0.00048 0.00123 0.00000 0.00123 1.87880 A10 1.92854 0.00403 0.01877 0.00000 0.01884 1.94737 A11 1.92472 -0.00156 -0.01215 0.00000 -0.01217 1.91255 A12 1.86924 0.00001 0.01375 0.00000 0.01388 1.88312 A13 1.93559 -0.00185 -0.01288 0.00000 -0.01291 1.92268 A14 1.89146 0.00029 0.02287 0.00000 0.02298 1.91444 A15 1.91276 -0.00086 -0.03061 0.00000 -0.03063 1.88213 A16 2.16937 0.00229 0.00679 0.00000 0.00679 2.17616 A17 2.01971 -0.00153 -0.00145 0.00000 -0.00144 2.01827 A18 2.09410 -0.00077 -0.00545 0.00000 -0.00544 2.08865 A19 2.12870 0.00031 0.00074 0.00000 0.00074 2.12944 A20 2.11532 0.00034 0.00558 0.00000 0.00558 2.12090 A21 2.03915 -0.00065 -0.00631 0.00000 -0.00631 2.03284 A22 2.12541 0.00127 0.00128 0.00000 0.00270 2.12812 A23 2.12096 -0.00043 -0.00010 0.00000 0.00132 2.12228 A24 2.01563 0.00086 0.01574 0.00000 0.01716 2.03279 D1 -2.02417 0.00043 -0.01406 0.00000 -0.01406 -2.03823 D2 0.10406 -0.00029 -0.01730 0.00000 -0.01730 0.08676 D3 2.16836 0.00015 -0.01655 0.00000 -0.01655 2.15182 D4 1.09931 0.00031 -0.01583 0.00000 -0.01583 1.08348 D5 -3.05565 -0.00041 -0.01908 0.00000 -0.01908 -3.07472 D6 -0.99134 0.00003 -0.01832 0.00000 -0.01832 -1.00966 D7 3.12995 -0.00020 -0.00181 0.00000 -0.00181 3.12814 D8 -0.01862 -0.00008 -0.00020 0.00000 -0.00020 -0.01882 D9 0.00714 -0.00007 0.00007 0.00000 0.00007 0.00720 D10 -3.14143 0.00005 0.00167 0.00000 0.00167 -3.13976 D11 3.12207 0.00079 0.01624 0.00000 0.01622 3.13828 D12 -1.01494 0.00013 0.00422 0.00000 0.00422 -1.01072 D13 1.06530 -0.00177 -0.03118 0.00000 -0.03116 1.03415 D14 0.98960 0.00107 0.02125 0.00000 0.02122 1.01083 D15 3.13579 0.00041 0.00923 0.00000 0.00923 -3.13817 D16 -1.06716 -0.00149 -0.02617 0.00000 -0.02615 -1.09331 D17 -1.05266 0.00131 0.02034 0.00000 0.02032 -1.03234 D18 1.09352 0.00065 0.00832 0.00000 0.00832 1.10184 D19 -3.10943 -0.00125 -0.02707 0.00000 -0.02705 -3.13648 D20 2.05648 -0.00141 -0.00953 0.00000 -0.00949 2.04699 D21 -1.08212 -0.00050 0.00266 0.00000 0.00270 -1.07942 D22 -0.08336 -0.00095 0.00199 0.00000 0.00200 -0.08136 D23 3.06123 -0.00003 0.01418 0.00000 0.01419 3.07541 D24 -2.18362 0.00104 0.03317 0.00000 0.03312 -2.15050 D25 0.96097 0.00196 0.04536 0.00000 0.04531 1.00628 D26 2.96827 0.00725 0.19190 0.00000 0.19190 -3.12302 D27 0.05628 -0.00192 -0.03882 0.00000 -0.03882 0.01747 D28 -0.17644 0.00629 0.17926 0.00000 0.17926 0.00282 D29 -3.08842 -0.00288 -0.05145 0.00000 -0.05146 -3.13988 Item Value Threshold Converged? Maximum Force 0.010428 0.000450 NO RMS Force 0.002026 0.000300 NO Maximum Displacement 0.165735 0.001800 NO RMS Displacement 0.036621 0.001200 NO Predicted change in Energy=-7.180987D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919960 1.484342 -0.717092 2 6 0 0.114074 0.977187 0.456139 3 6 0 0.179203 -0.580811 0.566643 4 6 0 -0.622188 -1.088155 1.741642 5 6 0 1.986575 2.275443 -0.621588 6 6 0 -1.682740 -1.886837 1.646877 7 1 0 0.586816 1.143796 -1.697571 8 1 0 0.484267 1.428082 1.385306 9 1 0 -0.939335 1.267397 0.341736 10 1 0 -0.188823 -1.032344 -0.366639 11 1 0 1.233212 -0.867009 0.686213 12 1 0 -0.290190 -0.746164 2.721814 13 1 0 2.538678 2.602529 -1.494084 14 1 0 2.345850 2.631230 0.340639 15 1 0 -2.236816 -2.211414 2.521663 16 1 0 -2.039839 -2.247646 0.685867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511002 0.000000 3 C 2.541959 1.563269 0.000000 4 C 3.878316 2.541700 1.510048 0.000000 5 C 1.331401 2.520559 3.582830 4.868705 0.000000 6 C 4.871062 3.584555 2.517825 1.331031 5.994529 7 H 1.090090 2.211269 2.875254 4.274515 2.097067 8 H 2.147806 1.097133 2.190644 2.771763 2.646237 9 H 2.150618 1.098627 2.171999 2.758431 3.241157 10 H 2.772350 2.192470 1.100155 2.153084 3.967216 11 H 2.756128 2.169439 1.098700 2.146007 3.486101 12 H 4.273838 2.875179 2.211884 1.089917 5.048970 13 H 2.115256 3.510528 4.466248 5.837992 1.083076 14 H 2.113601 2.780291 3.881062 4.960432 1.086989 15 H 5.840667 4.467690 3.509717 2.115932 6.917293 16 H 4.965525 3.884799 2.777895 2.113957 6.195141 6 7 8 9 10 6 C 0.000000 7 H 5.051827 0.000000 8 H 3.969009 3.097655 0.000000 9 H 3.493599 2.550135 1.772428 0.000000 10 H 2.648811 2.666192 3.094521 2.520689 0.000000 11 H 3.235074 3.184901 2.513383 3.065014 1.777081 12 H 2.096622 4.885904 2.667093 3.184429 3.103340 13 H 6.916677 2.445215 3.727038 4.153238 4.682168 14 H 6.192635 3.075868 2.450384 3.557033 4.510718 15 H 1.085173 6.085415 4.684179 4.305539 3.731860 16 H 1.086850 4.907338 4.513458 3.699332 2.451732 11 12 13 14 15 11 H 0.000000 12 H 2.545394 0.000000 13 H 4.300655 6.081943 0.000000 14 H 3.687148 4.901580 1.845052 0.000000 15 H 4.149385 2.444662 7.880712 7.014905 0.000000 16 H 3.552326 3.075842 7.017065 6.569389 1.846689 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878382 0.448670 0.182193 2 6 0 0.555497 -0.201827 0.513788 3 6 0 -0.555756 0.203835 -0.508154 4 6 0 -1.877063 -0.449476 -0.180160 5 6 0 2.985644 -0.209176 -0.155203 6 6 0 -2.986635 0.208513 0.147780 7 1 0 1.886592 1.538270 0.213859 8 1 0 0.668312 -1.293119 0.521267 9 1 0 0.226353 0.105855 1.515774 10 1 0 -0.666002 1.298410 -0.517791 11 1 0 -0.225734 -0.110003 -1.508021 12 1 0 -1.884754 -1.538957 -0.210033 13 1 0 3.907943 0.304963 -0.396198 14 1 0 3.010738 -1.295030 -0.198053 15 1 0 -3.909270 -0.307957 0.391920 16 1 0 -3.014600 1.294337 0.185814 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8725865 1.3421980 1.3232275 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4533046219 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= 402 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= 402 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= 5708486. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -233.336294862 A.U. after 14 cycles Convg = 0.4327D-08 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000366049 -0.000216777 -0.000167751 2 6 -0.000587337 -0.000512712 -0.001045132 3 6 0.000995795 0.000551532 0.000003896 4 6 -0.000104097 -0.000252964 -0.000372448 5 6 -0.000344212 -0.000213223 0.001415752 6 6 -0.001105929 -0.000135773 0.000168512 7 1 -0.000059858 0.000078387 0.000235793 8 1 0.000073503 -0.000620388 0.000004567 9 1 0.000114112 -0.000282159 0.000049835 10 1 0.000528211 0.001097172 0.001958078 11 1 -0.000042697 0.000125452 -0.000734675 12 1 0.000074089 0.000235637 -0.000306692 13 1 0.000789819 0.000431395 -0.001211513 14 1 -0.000020299 -0.000035913 -0.000101240 15 1 0.000040090 -0.000345911 0.000055858 16 1 0.000014859 0.000096245 0.000047158 ------------------------------------------------------------------- Cartesian Forces: Max 0.001958078 RMS 0.000574865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002290088 RMS 0.000458397 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 8 7 9 11 10 12 Eigenvalues --- 0.00230 0.00230 0.00486 0.00638 0.00670 Eigenvalues --- 0.01607 0.02905 0.02906 0.03811 0.04140 Eigenvalues --- 0.04426 0.04813 0.05453 0.09115 0.09145 Eigenvalues --- 0.12663 0.12733 0.14968 0.15709 0.15950 Eigenvalues --- 0.15990 0.15998 0.16002 0.16136 0.21680 Eigenvalues --- 0.21921 0.22008 0.22135 0.29795 0.30402 Eigenvalues --- 0.31314 0.31622 0.33585 0.33772 0.34297 Eigenvalues --- 0.34597 0.34702 0.35069 0.35076 0.35268 Eigenvalues --- 0.53540 0.575741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.85088278D-05. Quartic linear search produced a step of 0.00141. Iteration 1 RMS(Cart)= 0.01540700 RMS(Int)= 0.00026323 Iteration 2 RMS(Cart)= 0.00025133 RMS(Int)= 0.00002276 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85538 -0.00011 0.00000 -0.00028 -0.00028 2.85510 R2 2.51598 0.00046 0.00000 0.00057 0.00057 2.51655 R3 2.05997 -0.00022 0.00000 -0.00047 -0.00047 2.05950 R4 2.95415 -0.00130 0.00000 -0.00706 -0.00706 2.94709 R5 2.07328 -0.00023 0.00000 -0.00069 -0.00069 2.07259 R6 2.07610 -0.00019 0.00000 -0.00063 -0.00063 2.07547 R7 2.85358 0.00040 0.00000 0.00148 0.00149 2.85506 R8 2.07899 -0.00229 0.00000 -0.00761 -0.00761 2.07138 R9 2.07624 -0.00015 0.00000 -0.00040 -0.00040 2.07584 R10 2.51528 0.00105 0.00000 0.00246 0.00246 2.51774 R11 2.05965 -0.00018 0.00000 -0.00065 -0.00065 2.05899 R12 2.04672 0.00151 -0.00001 0.00552 0.00551 2.05223 R13 2.05411 -0.00011 0.00000 -0.00019 -0.00019 2.05392 R14 2.05068 0.00013 0.00000 0.00042 0.00042 2.05110 R15 2.05385 -0.00008 0.00000 -0.00018 -0.00018 2.05367 A1 2.17853 -0.00002 0.00000 -0.00040 -0.00040 2.17813 A2 2.01588 -0.00010 0.00000 -0.00027 -0.00027 2.01561 A3 2.08860 0.00012 0.00000 0.00065 0.00065 2.08925 A4 1.94677 0.00032 0.00000 0.00080 0.00080 1.94757 A5 1.91738 0.00017 0.00000 0.00113 0.00113 1.91851 A6 1.91971 0.00004 0.00000 0.00211 0.00211 1.92182 A7 1.91311 -0.00063 0.00000 -0.00551 -0.00551 1.90760 A8 1.88659 -0.00011 0.00000 -0.00016 -0.00017 1.88643 A9 1.87880 0.00020 0.00000 0.00161 0.00160 1.88041 A10 1.94737 0.00018 -0.00001 -0.00028 -0.00030 1.94707 A11 1.91255 -0.00032 0.00000 -0.00451 -0.00452 1.90803 A12 1.88312 -0.00006 0.00000 0.00137 0.00136 1.88448 A13 1.92268 -0.00025 0.00000 -0.00349 -0.00350 1.91918 A14 1.91444 0.00050 -0.00001 0.00590 0.00590 1.92033 A15 1.88213 -0.00005 0.00001 0.00119 0.00120 1.88333 A16 2.17616 0.00061 0.00000 0.00165 0.00161 2.17777 A17 2.01827 -0.00062 0.00000 -0.00258 -0.00262 2.01565 A18 2.08865 0.00001 0.00000 0.00071 0.00067 2.08932 A19 2.12944 -0.00001 0.00000 -0.00030 -0.00030 2.12913 A20 2.12090 0.00002 0.00000 0.00011 0.00011 2.12101 A21 2.03284 -0.00001 0.00000 0.00020 0.00020 2.03304 A22 2.12812 0.00019 0.00000 0.00137 0.00127 2.12939 A23 2.12228 -0.00013 0.00000 -0.00043 -0.00053 2.12175 A24 2.03279 -0.00006 0.00000 -0.00096 -0.00106 2.03173 D1 -2.03823 0.00027 0.00000 0.01319 0.01320 -2.02503 D2 0.08676 -0.00020 0.00000 0.00754 0.00754 0.09430 D3 2.15182 0.00017 0.00000 0.01148 0.01148 2.16330 D4 1.08348 0.00024 0.00000 0.01151 0.01152 1.09500 D5 -3.07472 -0.00023 0.00001 0.00586 0.00586 -3.06886 D6 -1.00966 0.00014 0.00001 0.00980 0.00980 -0.99986 D7 3.12814 -0.00005 0.00000 -0.00177 -0.00177 3.12637 D8 -0.01882 -0.00001 0.00000 -0.00078 -0.00078 -0.01960 D9 0.00720 -0.00001 0.00000 -0.00001 -0.00001 0.00719 D10 -3.13976 0.00003 0.00000 0.00097 0.00097 -3.13879 D11 3.13828 0.00030 0.00000 0.00295 0.00294 3.14123 D12 -1.01072 -0.00011 0.00000 -0.00479 -0.00479 -1.01551 D13 1.03415 -0.00038 0.00001 -0.00506 -0.00505 1.02909 D14 1.01083 0.00031 -0.00001 0.00476 0.00475 1.01558 D15 -3.13817 -0.00010 0.00000 -0.00298 -0.00298 -3.14115 D16 -1.09331 -0.00037 0.00001 -0.00325 -0.00324 -1.09655 D17 -1.03234 0.00048 -0.00001 0.00595 0.00595 -1.02640 D18 1.10184 0.00006 0.00000 -0.00178 -0.00178 1.10006 D19 -3.13648 -0.00020 0.00001 -0.00206 -0.00205 -3.13853 D20 2.04699 -0.00039 0.00000 -0.02388 -0.02387 2.02312 D21 -1.07942 -0.00031 0.00000 -0.00708 -0.00709 -1.08651 D22 -0.08136 0.00007 0.00000 -0.01552 -0.01552 -0.09687 D23 3.07541 0.00015 0.00000 0.00128 0.00127 3.07668 D24 -2.15050 -0.00003 -0.00001 -0.01847 -0.01847 -2.16896 D25 1.00628 0.00005 -0.00001 -0.00167 -0.00168 1.00459 D26 -3.12302 -0.00021 -0.00005 -0.01429 -0.01434 -3.13736 D27 0.01747 -0.00001 0.00001 -0.04141 -0.04139 -0.02392 D28 0.00282 -0.00031 -0.00005 -0.03175 -0.03181 -0.02899 D29 -3.13988 -0.00010 0.00001 -0.05886 -0.05886 3.08445 Item Value Threshold Converged? Maximum Force 0.002290 0.000450 NO RMS Force 0.000458 0.000300 NO Maximum Displacement 0.085220 0.001800 NO RMS Displacement 0.015411 0.001200 NO Predicted change in Energy=-4.971286D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.915918 1.481897 -0.718437 2 6 0 0.110798 0.970661 0.453359 3 6 0 0.191282 -0.582350 0.570910 4 6 0 -0.613610 -1.092837 1.743162 5 6 0 1.982348 2.273422 -0.620255 6 6 0 -1.682021 -1.882757 1.645017 7 1 0 0.583446 1.142897 -1.699406 8 1 0 0.475112 1.423904 1.383277 9 1 0 -0.945069 1.249451 0.336456 10 1 0 -0.172313 -1.035745 -0.358461 11 1 0 1.247594 -0.858899 0.690918 12 1 0 -0.285905 -0.747037 2.723058 13 1 0 2.536481 2.603190 -1.494080 14 1 0 2.341095 2.626733 0.342966 15 1 0 -2.230054 -2.220353 2.518956 16 1 0 -2.066397 -2.202549 0.680122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510856 0.000000 3 C 2.539415 1.559532 0.000000 4 C 3.876619 2.538972 1.510835 0.000000 5 C 1.331700 2.520423 3.575224 4.863788 0.000000 6 C 4.863753 3.574387 2.520720 1.332332 5.986058 7 H 1.089843 2.210760 2.878299 4.275830 2.097517 8 H 2.148226 1.096769 2.183016 2.765650 2.647184 9 H 2.151767 1.098293 2.168354 2.752271 3.245549 10 H 2.766289 2.182858 1.096129 2.148213 3.957485 11 H 2.752383 2.167032 1.098489 2.150820 3.474258 12 H 4.272753 2.873916 2.210559 1.089571 5.044392 13 H 2.117816 3.513062 4.462265 5.836388 1.085992 14 H 2.113849 2.780105 3.869350 4.952376 1.086887 15 H 5.838194 4.464174 3.512948 2.118028 6.913248 16 H 4.942197 3.854979 2.781022 2.114735 6.173948 6 7 8 9 10 6 C 0.000000 7 H 5.046988 0.000000 8 H 3.956733 3.097359 0.000000 9 H 3.473638 2.548028 1.772903 0.000000 10 H 2.647748 2.667544 3.082643 2.510415 0.000000 11 H 3.246727 3.187778 2.507445 3.062443 1.774432 12 H 2.097897 4.887311 2.662170 3.180619 3.097098 13 H 6.911831 2.447235 3.730837 4.159887 4.676435 14 H 6.181933 3.076099 2.451721 3.563120 4.496996 15 H 1.085394 6.084556 4.678494 4.295816 3.730566 16 H 1.086755 4.886290 4.483844 3.645790 2.455125 11 12 13 14 15 11 H 0.000000 12 H 2.548279 0.000000 13 H 4.292028 6.080636 0.000000 14 H 3.669665 4.893699 1.847558 0.000000 15 H 4.158043 2.447864 7.879777 7.008893 0.000000 16 H 3.576039 3.076078 7.000626 6.546879 1.846188 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.875936 -0.455100 -0.172362 2 6 0 0.550650 0.182037 -0.519290 3 6 0 -0.551434 -0.182688 0.522116 4 6 0 -1.876267 0.455166 0.174869 5 6 0 2.981533 0.215659 0.145696 6 6 0 -2.981848 -0.215662 -0.145737 7 1 0 1.886878 -1.544887 -0.173338 8 1 0 0.660480 1.272377 -0.563981 9 1 0 0.213624 -0.161093 -1.506672 10 1 0 -0.661215 -1.272364 0.567435 11 1 0 -0.213955 0.164076 1.508290 12 1 0 -1.884583 1.544683 0.167899 13 1 0 3.907900 -0.290203 0.401290 14 1 0 3.003099 1.302256 0.158641 15 1 0 -3.910401 0.289698 -0.391664 16 1 0 -2.993252 -1.301019 -0.199650 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8000086 1.3455241 1.3271164 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5658001486 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= 402 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= 402 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= 5708486. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -233.336228012 A.U. after 13 cycles Convg = 0.9885D-08 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094855 0.000119165 -0.000009866 2 6 -0.000086342 0.000602739 -0.000361082 3 6 -0.000142235 0.000529347 0.000815054 4 6 -0.000866723 -0.000288152 -0.000324482 5 6 0.000324810 0.000078221 -0.000272046 6 6 -0.000814556 0.001992338 0.000049060 7 1 -0.000053127 0.000073108 0.000066792 8 1 0.000042840 0.000168577 0.000044731 9 1 0.000045608 -0.000020017 -0.000008601 10 1 0.000012160 -0.000405386 -0.000302979 11 1 -0.000260178 -0.000220377 -0.000218895 12 1 0.001035461 -0.001292590 0.000219716 13 1 -0.000211723 -0.000158445 0.000403504 14 1 -0.000012152 0.000037667 -0.000088850 15 1 -0.000195987 0.000440094 -0.000022682 16 1 0.001276998 -0.001656289 0.000010625 ------------------------------------------------------------------- Cartesian Forces: Max 0.001992338 RMS 0.000565644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001969841 RMS 0.000372501 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 6 8 7 9 11 10 13 12 Trust test=-1.34D+00 RLast= 9.30D-02 DXMaxT set to 8.71D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.70905. Iteration 1 RMS(Cart)= 0.01092863 RMS(Int)= 0.00013211 Iteration 2 RMS(Cart)= 0.00012639 RMS(Int)= 0.00000468 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85510 -0.00005 0.00020 0.00000 0.00020 2.85530 R2 2.51655 0.00006 -0.00040 0.00000 -0.00040 2.51615 R3 2.05950 -0.00007 0.00033 0.00000 0.00033 2.05984 R4 2.94709 0.00090 0.00501 0.00000 0.00501 2.95210 R5 2.07259 0.00012 0.00049 0.00000 0.00049 2.07308 R6 2.07547 -0.00005 0.00045 0.00000 0.00045 2.07592 R7 2.85506 -0.00001 -0.00105 0.00000 -0.00105 2.85401 R8 2.07138 0.00042 0.00540 0.00000 0.00540 2.07678 R9 2.07584 -0.00022 0.00028 0.00000 0.00028 2.07613 R10 2.51774 -0.00067 -0.00174 0.00000 -0.00174 2.51600 R11 2.05899 0.00010 0.00046 0.00000 0.00046 2.05945 R12 2.05223 -0.00048 -0.00391 0.00000 -0.00391 2.04832 R13 2.05392 -0.00007 0.00014 0.00000 0.00014 2.05406 R14 2.05110 -0.00006 -0.00030 0.00000 -0.00030 2.05080 R15 2.05367 0.00003 0.00013 0.00000 0.00013 2.05380 A1 2.17813 0.00000 0.00029 0.00000 0.00029 2.17842 A2 2.01561 -0.00003 0.00019 0.00000 0.00019 2.01580 A3 2.08925 0.00003 -0.00046 0.00000 -0.00046 2.08879 A4 1.94757 0.00012 -0.00057 0.00000 -0.00057 1.94700 A5 1.91851 -0.00012 -0.00080 0.00000 -0.00080 1.91771 A6 1.92182 -0.00003 -0.00149 0.00000 -0.00149 1.92032 A7 1.90760 0.00004 0.00390 0.00000 0.00390 1.91151 A8 1.88643 -0.00002 0.00012 0.00000 0.00012 1.88654 A9 1.88041 0.00000 -0.00114 0.00000 -0.00114 1.87927 A10 1.94707 0.00033 0.00021 0.00000 0.00022 1.94729 A11 1.90803 0.00004 0.00321 0.00000 0.00321 1.91124 A12 1.88448 0.00009 -0.00096 0.00000 -0.00096 1.88352 A13 1.91918 -0.00019 0.00248 0.00000 0.00248 1.92166 A14 1.92033 -0.00014 -0.00418 0.00000 -0.00418 1.91615 A15 1.88333 -0.00013 -0.00085 0.00000 -0.00085 1.88247 A16 2.17777 0.00000 -0.00114 0.00000 -0.00113 2.17664 A17 2.01565 -0.00002 0.00186 0.00000 0.00186 2.01752 A18 2.08932 0.00003 -0.00048 0.00000 -0.00047 2.08886 A19 2.12913 0.00000 0.00022 0.00000 0.00022 2.12935 A20 2.12101 0.00005 -0.00008 0.00000 -0.00008 2.12093 A21 2.03304 -0.00005 -0.00014 0.00000 -0.00014 2.03290 A22 2.12939 -0.00006 -0.00090 0.00000 -0.00088 2.12851 A23 2.12175 -0.00002 0.00038 0.00000 0.00040 2.12214 A24 2.03173 0.00011 0.00075 0.00000 0.00077 2.03250 D1 -2.02503 0.00005 -0.00936 0.00000 -0.00936 -2.03439 D2 0.09430 0.00011 -0.00534 0.00000 -0.00534 0.08895 D3 2.16330 0.00002 -0.00814 0.00000 -0.00814 2.15516 D4 1.09500 0.00003 -0.00817 0.00000 -0.00817 1.08683 D5 -3.06886 0.00008 -0.00416 0.00000 -0.00416 -3.07301 D6 -0.99986 -0.00001 -0.00695 0.00000 -0.00695 -1.00681 D7 3.12637 -0.00005 0.00125 0.00000 0.00125 3.12763 D8 -0.01960 -0.00005 0.00056 0.00000 0.00056 -0.01905 D9 0.00719 -0.00002 0.00001 0.00000 0.00001 0.00720 D10 -3.13879 -0.00002 -0.00069 0.00000 -0.00069 -3.13947 D11 3.14123 0.00000 -0.00209 0.00000 -0.00209 3.13914 D12 -1.01551 0.00000 0.00339 0.00000 0.00339 -1.01211 D13 1.02909 -0.00009 0.00358 0.00000 0.00358 1.03268 D14 1.01558 0.00004 -0.00337 0.00000 -0.00337 1.01221 D15 -3.14115 0.00005 0.00211 0.00000 0.00211 -3.13904 D16 -1.09655 -0.00004 0.00230 0.00000 0.00230 -1.09425 D17 -1.02640 0.00003 -0.00422 0.00000 -0.00422 -1.03061 D18 1.10006 0.00003 0.00127 0.00000 0.00126 1.10132 D19 -3.13853 -0.00006 0.00145 0.00000 0.00146 -3.13707 D20 2.02312 0.00009 0.01692 0.00000 0.01692 2.04005 D21 -1.08651 -0.00018 0.00502 0.00000 0.00503 -1.08148 D22 -0.09687 -0.00005 0.01100 0.00000 0.01100 -0.08587 D23 3.07668 -0.00032 -0.00090 0.00000 -0.00090 3.07578 D24 -2.16896 0.00032 0.01309 0.00000 0.01309 -2.15587 D25 1.00459 0.00005 0.00119 0.00000 0.00119 1.00579 D26 -3.13736 0.00027 0.01017 0.00000 0.01017 -3.12719 D27 -0.02392 0.00169 0.02935 0.00000 0.02934 0.00542 D28 -0.02899 0.00056 0.02256 0.00000 0.02256 -0.00643 D29 3.08445 0.00197 0.04173 0.00000 0.04173 3.12619 Item Value Threshold Converged? Maximum Force 0.001970 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.060554 0.001800 NO RMS Displacement 0.010928 0.001200 NO Predicted change in Energy=-1.149787D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.918783 1.483636 -0.717483 2 6 0 0.113122 0.975300 0.455335 3 6 0 0.182728 -0.581266 0.567895 4 6 0 -0.619679 -1.089512 1.742104 5 6 0 1.985347 2.274858 -0.621206 6 6 0 -1.682532 -1.885646 1.646370 7 1 0 0.585832 1.143536 -1.698103 8 1 0 0.481609 1.426886 1.384719 9 1 0 -0.941016 1.262190 0.340207 10 1 0 -0.184012 -1.033349 -0.364247 11 1 0 1.237417 -0.864659 0.687589 12 1 0 -0.288929 -0.746408 2.722198 13 1 0 2.538039 2.602720 -1.494092 14 1 0 2.344471 2.629928 0.341309 15 1 0 -2.234838 -2.213995 2.520947 16 1 0 -2.047639 -2.234593 0.684021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510960 0.000000 3 C 2.541219 1.562182 0.000000 4 C 3.877824 2.540908 1.510277 0.000000 5 C 1.331488 2.520520 3.580620 4.867276 0.000000 6 C 4.868953 3.581612 2.518672 1.331410 5.992081 7 H 1.090018 2.211121 2.876140 4.274901 2.097198 8 H 2.147929 1.097027 2.188425 2.769985 2.646511 9 H 2.150953 1.098530 2.170939 2.756642 3.242439 10 H 2.770586 2.189674 1.098984 2.151667 3.964389 11 H 2.755040 2.168740 1.098639 2.147409 3.482659 12 H 4.273531 2.874819 2.211505 1.089817 5.047646 13 H 2.116001 3.511266 4.465092 5.837527 1.083924 14 H 2.113673 2.780237 3.877660 4.958089 1.086959 15 H 5.839968 4.466684 3.510676 2.116553 6.916133 16 H 4.958740 3.876157 2.778761 2.114195 6.189002 6 7 8 9 10 6 C 0.000000 7 H 5.050437 0.000000 8 H 3.965455 3.097571 0.000000 9 H 3.487805 2.549520 1.772567 0.000000 10 H 2.648500 2.666582 3.091066 2.517699 0.000000 11 H 3.238484 3.185740 2.511656 3.064267 1.776309 12 H 2.096998 4.886323 2.665667 3.183326 3.101529 13 H 6.915284 2.445803 3.728142 4.155177 4.680503 14 H 6.189536 3.075935 2.450770 3.558811 4.506733 15 H 1.085238 6.085193 4.682532 4.302728 3.731509 16 H 1.086822 4.901167 4.504942 3.683791 2.452541 11 12 13 14 15 11 H 0.000000 12 H 2.546242 0.000000 13 H 4.298147 6.081571 0.000000 14 H 3.682067 4.899293 1.845781 0.000000 15 H 4.151923 2.445583 7.880459 7.013165 0.000000 16 H 3.559259 3.076024 7.012290 6.562900 1.846555 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.877674 0.450532 0.179433 2 6 0 0.554091 -0.196172 0.515438 3 6 0 -0.554500 0.197831 -0.512278 4 6 0 -1.876830 -0.451106 -0.178718 5 6 0 2.984454 -0.211075 -0.152495 6 6 0 -2.985255 0.210550 0.147253 7 1 0 1.886678 1.540272 0.202344 8 1 0 0.666043 -1.287321 0.533572 9 1 0 0.222647 0.121723 1.513363 10 1 0 -0.664615 1.291104 -0.532150 11 1 0 -0.222303 -0.125478 -1.508333 12 1 0 -1.884703 -1.540723 -0.198044 13 1 0 3.907935 0.300742 -0.397685 14 1 0 3.008522 -1.297225 -0.186820 15 1 0 -3.909612 -0.302735 0.391877 16 1 0 -3.008397 1.296282 0.190080 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8514678 1.3431541 1.3243576 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4857783090 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= 402 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= 402 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= 5708486. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -233.336308841 A.U. after 13 cycles Convg = 0.9758D-08 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000287139 -0.000118313 -0.000121554 2 6 -0.000439810 -0.000193926 -0.000844529 3 6 0.000660750 0.000546576 0.000236116 4 6 -0.000333413 -0.000272911 -0.000356718 5 6 -0.000147774 -0.000128358 0.000921559 6 6 -0.001018031 0.000488439 0.000118949 7 1 -0.000057815 0.000076840 0.000186446 8 1 0.000066372 -0.000392226 0.000015443 9 1 0.000094848 -0.000206284 0.000032839 10 1 0.000376788 0.000665229 0.001305112 11 1 -0.000107393 0.000024980 -0.000584168 12 1 0.000353875 -0.000209436 -0.000157344 13 1 0.000496726 0.000259404 -0.000738431 14 1 -0.000017986 -0.000014404 -0.000097786 15 1 -0.000029602 -0.000117236 0.000027173 16 1 0.000389603 -0.000408375 0.000056894 ------------------------------------------------------------------- Cartesian Forces: Max 0.001305112 RMS 0.000424090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001508380 RMS 0.000306248 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 6 8 7 9 11 10 13 12 14 Eigenvalues --- 0.00230 0.00367 0.00522 0.00670 0.01603 Eigenvalues --- 0.02219 0.02902 0.02908 0.03875 0.04167 Eigenvalues --- 0.04218 0.04930 0.05456 0.08834 0.09184 Eigenvalues --- 0.12509 0.12719 0.14608 0.15664 0.15978 Eigenvalues --- 0.15998 0.15998 0.16010 0.16061 0.21664 Eigenvalues --- 0.21908 0.21995 0.22078 0.29010 0.30324 Eigenvalues --- 0.31549 0.31613 0.33545 0.33765 0.34433 Eigenvalues --- 0.34615 0.35050 0.35071 0.35248 0.35782 Eigenvalues --- 0.48503 0.575241000.000001000.000001000.00000 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=-1.18820779D-04. Quartic linear search produced a step of 0.05857. Maximum step size ( 0.087) exceeded in Quadratic search. -- Step size scaled by 0.699 Iteration 1 RMS(Cart)= 0.01296211 RMS(Int)= 0.00008454 Iteration 2 RMS(Cart)= 0.00011387 RMS(Int)= 0.00002070 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85530 -0.00009 0.00000 -0.00030 -0.00031 2.85499 R2 2.51615 0.00034 0.00001 0.00088 0.00089 2.51703 R3 2.05984 -0.00017 -0.00001 -0.00055 -0.00055 2.05928 R4 2.95210 -0.00067 -0.00012 -0.00877 -0.00890 2.94320 R5 2.07308 -0.00013 -0.00001 -0.00119 -0.00120 2.07188 R6 2.07592 -0.00015 -0.00001 -0.00080 -0.00081 2.07511 R7 2.85401 0.00028 0.00003 0.00355 0.00358 2.85759 R8 2.07678 -0.00151 -0.00013 -0.00385 -0.00397 2.07280 R9 2.07613 -0.00017 -0.00001 -0.00062 -0.00062 2.07550 R10 2.51600 0.00053 0.00004 0.00664 0.00668 2.52268 R11 2.05945 -0.00010 -0.00001 -0.00128 -0.00130 2.05816 R12 2.04832 0.00093 0.00009 0.00319 0.00329 2.05161 R13 2.05406 -0.00010 0.00000 -0.00012 -0.00012 2.05393 R14 2.05080 0.00007 0.00001 0.00080 0.00081 2.05161 R15 2.05380 -0.00005 0.00000 -0.00019 -0.00019 2.05360 A1 2.17842 -0.00001 -0.00001 -0.00087 -0.00088 2.17753 A2 2.01580 -0.00008 0.00000 -0.00005 -0.00006 2.01574 A3 2.08879 0.00009 0.00001 0.00088 0.00089 2.08968 A4 1.94700 0.00026 0.00001 0.00115 0.00116 1.94816 A5 1.91771 0.00008 0.00002 0.00185 0.00186 1.91957 A6 1.92032 0.00002 0.00004 0.00280 0.00283 1.92316 A7 1.91151 -0.00043 -0.00009 -0.00802 -0.00811 1.90339 A8 1.88654 -0.00008 0.00000 -0.00013 -0.00014 1.88641 A9 1.87927 0.00014 0.00003 0.00231 0.00233 1.88160 A10 1.94729 0.00022 0.00000 -0.00254 -0.00256 1.94473 A11 1.91124 -0.00022 -0.00008 -0.00524 -0.00535 1.90589 A12 1.88352 -0.00002 0.00002 0.00087 0.00090 1.88442 A13 1.92166 -0.00023 -0.00006 -0.00406 -0.00415 1.91752 A14 1.91615 0.00031 0.00010 0.00608 0.00618 1.92234 A15 1.88247 -0.00007 0.00002 0.00525 0.00528 1.88776 A16 2.17664 0.00044 0.00003 0.00151 0.00150 2.17814 A17 2.01752 -0.00045 -0.00004 -0.00388 -0.00397 2.01355 A18 2.08886 0.00001 0.00001 0.00206 0.00202 2.09088 A19 2.12935 0.00000 -0.00001 -0.00042 -0.00042 2.12892 A20 2.12093 0.00003 0.00000 -0.00077 -0.00077 2.12017 A21 2.03290 -0.00002 0.00000 0.00119 0.00119 2.03409 A22 2.12851 0.00012 0.00002 0.00273 0.00268 2.13119 A23 2.12214 -0.00011 -0.00001 0.00035 0.00026 2.12241 A24 2.03250 -0.00001 -0.00002 -0.00290 -0.00300 2.02950 D1 -2.03439 0.00021 0.00022 0.02344 0.02366 -2.01073 D2 0.08895 -0.00011 0.00013 0.01532 0.01545 0.10440 D3 2.15516 0.00013 0.00020 0.02099 0.02118 2.17634 D4 1.08683 0.00018 0.00020 0.02081 0.02101 1.10784 D5 -3.07301 -0.00014 0.00010 0.01270 0.01279 -3.06022 D6 -1.00681 0.00010 0.00017 0.01836 0.01853 -0.98828 D7 3.12763 -0.00005 -0.00003 -0.00282 -0.00285 3.12478 D8 -0.01905 -0.00002 -0.00001 -0.00155 -0.00156 -0.02061 D9 0.00720 -0.00002 0.00000 -0.00008 -0.00008 0.00712 D10 -3.13947 0.00001 0.00002 0.00119 0.00121 -3.13827 D11 3.13914 0.00021 0.00005 0.00202 0.00206 3.14120 D12 -1.01211 -0.00008 -0.00008 -0.00842 -0.00849 -1.02060 D13 1.03268 -0.00030 -0.00009 -0.00452 -0.00461 1.02807 D14 1.01221 0.00024 0.00008 0.00442 0.00449 1.01671 D15 -3.13904 -0.00006 -0.00005 -0.00602 -0.00606 3.13808 D16 -1.09425 -0.00027 -0.00006 -0.00212 -0.00217 -1.09643 D17 -1.03061 0.00035 0.00010 0.00612 0.00622 -1.02439 D18 1.10132 0.00005 -0.00003 -0.00432 -0.00434 1.09698 D19 -3.13707 -0.00016 -0.00003 -0.00041 -0.00045 -3.13753 D20 2.04005 -0.00025 -0.00041 -0.03275 -0.03314 2.00691 D21 -1.08148 -0.00027 -0.00012 -0.01494 -0.01507 -1.09655 D22 -0.08587 0.00003 -0.00026 -0.02157 -0.02183 -0.10770 D23 3.07578 0.00001 0.00002 -0.00376 -0.00376 3.07203 D24 -2.15587 0.00007 -0.00031 -0.02927 -0.02957 -2.18545 D25 1.00579 0.00005 -0.00003 -0.01146 -0.01150 0.99429 D26 -3.12719 -0.00007 -0.00024 0.01379 0.01356 -3.11363 D27 0.00542 0.00048 -0.00071 0.03810 0.03741 0.04283 D28 -0.00643 -0.00005 -0.00054 -0.00477 -0.00532 -0.01175 D29 3.12619 0.00050 -0.00100 0.01954 0.01852 -3.13848 Item Value Threshold Converged? Maximum Force 0.001508 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.036767 0.001800 NO RMS Displacement 0.012965 0.001200 NO Predicted change in Energy=-5.439744D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.910930 1.485706 -0.718958 2 6 0 0.107936 0.969773 0.452163 3 6 0 0.195156 -0.580848 0.569189 4 6 0 -0.609530 -1.092336 1.742865 5 6 0 1.982912 2.269812 -0.618253 6 6 0 -1.688054 -1.872878 1.644804 7 1 0 0.572899 1.155984 -1.701056 8 1 0 0.471676 1.420058 1.383296 9 1 0 -0.949129 1.243984 0.337066 10 1 0 -0.171637 -1.033916 -0.359972 11 1 0 1.252586 -0.852700 0.688429 12 1 0 -0.275862 -0.750685 2.721715 13 1 0 2.536119 2.602311 -1.491221 14 1 0 2.346545 2.612768 0.346886 15 1 0 -2.248811 -2.194538 2.517018 16 1 0 -2.045032 -2.232871 0.683591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510798 0.000000 3 C 2.538169 1.557475 0.000000 4 C 3.875393 2.536329 1.512169 0.000000 5 C 1.331957 2.520204 3.568243 4.857950 0.000000 6 C 4.860266 3.567722 2.524435 1.334945 5.979909 7 H 1.089725 2.210706 2.883277 4.279448 2.097907 8 H 2.148657 1.096390 2.177811 2.758699 2.648040 9 H 2.152542 1.098101 2.166398 2.747725 3.249896 10 H 2.765741 2.180022 1.096881 2.148741 3.952647 11 H 2.750566 2.165053 1.098308 2.153308 3.462785 12 H 4.271785 2.873698 2.209993 1.089131 5.037941 13 H 2.117648 3.512548 4.456220 5.831366 1.085664 14 H 2.113594 2.778828 3.857081 4.941147 1.086895 15 H 5.830927 4.453173 3.517245 2.121652 6.904190 16 H 4.953047 3.865975 2.785805 2.117439 6.180072 6 7 8 9 10 6 C 0.000000 7 H 5.047841 0.000000 8 H 3.946676 3.097291 0.000000 9 H 3.459917 2.545242 1.773213 0.000000 10 H 2.650001 2.673669 3.078120 2.505831 0.000000 11 H 3.256192 3.194750 2.501618 3.060570 1.777750 12 H 2.100796 4.890469 2.657499 3.180966 3.096429 13 H 6.906925 2.447473 3.731286 4.163489 4.672667 14 H 6.171192 3.076054 2.451904 3.568631 4.487671 15 H 1.085666 6.081135 4.663870 4.273735 3.733466 16 H 1.086719 4.901474 4.490801 3.661913 2.456853 11 12 13 14 15 11 H 0.000000 12 H 2.545743 0.000000 13 H 4.281989 6.074425 0.000000 14 H 3.650050 4.881561 1.847887 0.000000 15 H 4.171817 2.453394 7.872186 6.995496 0.000000 16 H 3.574798 3.079089 7.006835 6.548247 1.845115 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.875403 0.457395 -0.174142 2 6 0 -0.547865 -0.174381 -0.522010 3 6 0 0.547614 0.177110 0.527803 4 6 0 1.874092 -0.457804 0.175671 5 6 0 -2.977868 -0.218617 0.144744 6 6 0 2.978848 0.216812 -0.150650 7 1 0 -1.890519 1.547015 -0.173734 8 1 0 -0.654493 -1.264190 -0.576938 9 1 0 -0.205392 0.179432 -1.503516 10 1 0 0.658769 1.266994 0.582059 11 1 0 0.205111 -0.181265 1.507875 12 1 0 1.881789 -1.546850 0.164469 13 1 0 -3.905582 0.283007 0.402397 14 1 0 -2.993788 -1.305333 0.156439 15 1 0 3.902785 -0.285117 -0.420979 16 1 0 3.004813 1.303213 -0.146567 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7150458 1.3477246 1.3297169 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5871852625 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= 402 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= 402 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= 5708486. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -233.336296500 A.U. after 14 cycles Convg = 0.3989D-08 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000127672 0.000228783 0.000087017 2 6 -0.000139366 0.001122116 0.000014420 3 6 -0.000436573 -0.001793902 0.000612842 4 6 -0.003286849 -0.001234311 -0.001173643 5 6 -0.000098341 -0.000222415 -0.000121182 6 6 0.003085690 0.001268712 0.000466865 7 1 -0.000039657 0.000058228 0.000005967 8 1 0.000062485 0.000716676 0.000110480 9 1 0.000020229 0.000130827 0.000000172 10 1 0.000562320 -0.000498810 0.000063739 11 1 -0.000235616 -0.000383540 -0.000473350 12 1 -0.000006722 -0.000175099 0.000466838 13 1 -0.000078483 -0.000051076 0.000273016 14 1 0.000033506 0.000100835 -0.000142290 15 1 0.000452366 0.000202435 0.000042274 16 1 -0.000022661 0.000530542 -0.000233165 ------------------------------------------------------------------- Cartesian Forces: Max 0.003286849 RMS 0.000826157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004028357 RMS 0.000594765 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 6 8 7 9 11 10 13 12 15 14 Trust test=-2.27D-01 RLast= 8.73D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.57661. Iteration 1 RMS(Cart)= 0.00747760 RMS(Int)= 0.00002763 Iteration 2 RMS(Cart)= 0.00003771 RMS(Int)= 0.00000502 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85499 -0.00006 0.00018 0.00000 0.00018 2.85517 R2 2.51703 -0.00021 -0.00051 0.00000 -0.00051 2.51652 R3 2.05928 -0.00001 0.00032 0.00000 0.00032 2.05960 R4 2.94320 0.00205 0.00513 0.00000 0.00513 2.94833 R5 2.07188 0.00041 0.00069 0.00000 0.00069 2.07257 R6 2.07511 0.00001 0.00047 0.00000 0.00047 2.07558 R7 2.85759 -0.00065 -0.00206 0.00000 -0.00206 2.85552 R8 2.07280 -0.00004 0.00229 0.00000 0.00229 2.07510 R9 2.07550 -0.00018 0.00036 0.00000 0.00036 2.07586 R10 2.52268 -0.00403 -0.00385 0.00000 -0.00385 2.51883 R11 2.05816 0.00036 0.00075 0.00000 0.00075 2.05891 R12 2.05161 -0.00027 -0.00190 0.00000 -0.00190 2.04971 R13 2.05393 -0.00008 0.00007 0.00000 0.00007 2.05400 R14 2.05161 -0.00026 -0.00047 0.00000 -0.00047 2.05114 R15 2.05360 0.00004 0.00011 0.00000 0.00011 2.05371 A1 2.17753 0.00003 0.00051 0.00000 0.00051 2.17804 A2 2.01574 -0.00002 0.00003 0.00000 0.00003 2.01578 A3 2.08968 -0.00002 -0.00051 0.00000 -0.00051 2.08917 A4 1.94816 -0.00016 -0.00067 0.00000 -0.00067 1.94749 A5 1.91957 -0.00029 -0.00107 0.00000 -0.00107 1.91850 A6 1.92316 0.00000 -0.00163 0.00000 -0.00163 1.92152 A7 1.90339 0.00055 0.00468 0.00000 0.00468 1.90807 A8 1.88641 0.00005 0.00008 0.00000 0.00008 1.88649 A9 1.88160 -0.00014 -0.00134 0.00000 -0.00134 1.88026 A10 1.94473 -0.00010 0.00148 0.00000 0.00148 1.94621 A11 1.90589 0.00035 0.00308 0.00000 0.00309 1.90898 A12 1.88442 0.00024 -0.00052 0.00000 -0.00052 1.88390 A13 1.91752 -0.00007 0.00239 0.00000 0.00240 1.91992 A14 1.92234 0.00001 -0.00357 0.00000 -0.00357 1.91877 A15 1.88776 -0.00043 -0.00305 0.00000 -0.00305 1.88471 A16 2.17814 -0.00020 -0.00086 0.00000 -0.00085 2.17729 A17 2.01355 0.00042 0.00229 0.00000 0.00230 2.01585 A18 2.09088 -0.00021 -0.00117 0.00000 -0.00115 2.08972 A19 2.12892 0.00002 0.00024 0.00000 0.00024 2.12917 A20 2.12017 0.00013 0.00044 0.00000 0.00044 2.12061 A21 2.03409 -0.00016 -0.00069 0.00000 -0.00069 2.03340 A22 2.13119 -0.00032 -0.00155 0.00000 -0.00153 2.12966 A23 2.12241 -0.00019 -0.00015 0.00000 -0.00013 2.12227 A24 2.02950 0.00052 0.00173 0.00000 0.00175 2.03125 D1 -2.01073 -0.00012 -0.01364 0.00000 -0.01365 -2.02437 D2 0.10440 0.00027 -0.00891 0.00000 -0.00891 0.09549 D3 2.17634 -0.00008 -0.01221 0.00000 -0.01221 2.16412 D4 1.10784 -0.00013 -0.01211 0.00000 -0.01211 1.09572 D5 -3.06022 0.00026 -0.00738 0.00000 -0.00738 -3.06760 D6 -0.98828 -0.00009 -0.01068 0.00000 -0.01068 -0.99897 D7 3.12478 -0.00002 0.00164 0.00000 0.00164 3.12642 D8 -0.02061 -0.00007 0.00090 0.00000 0.00090 -0.01971 D9 0.00712 -0.00001 0.00004 0.00000 0.00004 0.00717 D10 -3.13827 -0.00006 -0.00070 0.00000 -0.00070 -3.13896 D11 3.14120 0.00000 -0.00119 0.00000 -0.00119 3.14001 D12 -1.02060 0.00008 0.00490 0.00000 0.00489 -1.01571 D13 1.02807 -0.00011 0.00266 0.00000 0.00266 1.03073 D14 1.01671 0.00009 -0.00259 0.00000 -0.00259 1.01412 D15 3.13808 0.00017 0.00350 0.00000 0.00349 3.14158 D16 -1.09643 -0.00002 0.00125 0.00000 0.00125 -1.09517 D17 -1.02439 -0.00006 -0.00358 0.00000 -0.00358 -1.02798 D18 1.09698 0.00002 0.00250 0.00000 0.00250 1.09948 D19 -3.13753 -0.00017 0.00026 0.00000 0.00026 -3.13726 D20 2.00691 0.00010 0.01911 0.00000 0.01911 2.02601 D21 -1.09655 -0.00015 0.00869 0.00000 0.00869 -1.08786 D22 -0.10770 -0.00022 0.01259 0.00000 0.01259 -0.09512 D23 3.07203 -0.00047 0.00217 0.00000 0.00217 3.07420 D24 -2.18545 0.00035 0.01705 0.00000 0.01705 -2.16840 D25 0.99429 0.00010 0.00663 0.00000 0.00663 1.00092 D26 -3.11363 -0.00022 -0.00782 0.00000 -0.00782 -3.12146 D27 0.04283 -0.00054 -0.02157 0.00000 -0.02157 0.02126 D28 -0.01175 0.00005 0.00307 0.00000 0.00307 -0.00868 D29 -3.13848 -0.00026 -0.01068 0.00000 -0.01068 3.13403 Item Value Threshold Converged? Maximum Force 0.004028 0.000450 NO RMS Force 0.000595 0.000300 NO Maximum Displacement 0.021284 0.001800 NO RMS Displacement 0.007477 0.001200 NO Predicted change in Energy=-1.506382D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.915456 1.484516 -0.718122 2 6 0 0.110922 0.972974 0.453988 3 6 0 0.187993 -0.581101 0.568447 4 6 0 -0.615366 -1.090702 1.742448 5 6 0 1.984323 2.272727 -0.619958 6 6 0 -1.684891 -1.880259 1.645728 7 1 0 0.580347 1.148806 -1.699382 8 1 0 0.477406 1.424017 1.384110 9 1 0 -0.944473 1.254507 0.338883 10 1 0 -0.178782 -1.033602 -0.362428 11 1 0 1.243858 -0.859615 0.687938 12 1 0 -0.283374 -0.748211 2.722013 13 1 0 2.537235 2.602545 -1.492882 14 1 0 2.345364 2.622673 0.343685 15 1 0 -2.240805 -2.205801 2.519293 16 1 0 -2.046509 -2.233847 0.683805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510891 0.000000 3 C 2.539928 1.560189 0.000000 4 C 3.876799 2.538973 1.511078 0.000000 5 C 1.331687 2.520386 3.575393 4.863332 0.000000 6 C 4.865316 3.575770 2.521119 1.332906 5.986966 7 H 1.089894 2.210945 2.879161 4.276835 2.097498 8 H 2.148238 1.096757 2.183933 2.765207 2.647149 9 H 2.151627 1.098348 2.169017 2.752873 3.245611 10 H 2.768536 2.185592 1.098093 2.150434 3.959438 11 H 2.753144 2.167178 1.098499 2.149908 3.474255 12 H 4.272797 2.874349 2.210873 1.089526 5.043539 13 H 2.116698 3.511809 4.461347 5.834924 1.084661 14 H 2.113640 2.779641 3.868970 4.950920 1.086932 15 H 5.836205 4.461022 3.513476 2.118723 6.911137 16 H 4.956295 3.871825 2.781704 2.115579 6.185193 6 7 8 9 10 6 C 0.000000 7 H 5.049386 0.000000 8 H 3.957552 3.097460 0.000000 9 H 3.476035 2.547699 1.772843 0.000000 10 H 2.649129 2.669574 3.085590 2.512680 0.000000 11 H 3.246021 3.189561 2.507405 3.062702 1.776920 12 H 2.098612 4.888090 2.662207 3.182332 3.099381 13 H 6.911784 2.446510 3.729465 4.158709 4.677205 14 H 6.181801 3.075986 2.451230 3.562994 4.498694 15 H 1.085419 6.083544 4.674708 4.290501 3.732333 16 H 1.086779 4.901254 4.498949 3.674516 2.454301 11 12 13 14 15 11 H 0.000000 12 H 2.546038 0.000000 13 H 4.291312 6.078548 0.000000 14 H 3.668535 4.891785 1.846672 0.000000 15 H 4.160403 2.448918 7.877018 7.005739 0.000000 16 H 3.565817 3.077345 7.009948 6.556677 1.845957 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.876724 0.453388 0.177347 2 6 0 0.551465 -0.187112 0.518287 3 6 0 -0.551592 0.189295 -0.518907 4 6 0 -1.875669 -0.453883 -0.177586 5 6 0 2.981675 -0.214270 -0.149314 6 6 0 -2.982572 0.213116 0.148785 7 1 0 1.888320 1.543139 0.190673 8 1 0 0.661171 -1.277856 0.551716 9 1 0 0.215344 0.145803 1.509528 10 1 0 -0.662155 1.281275 -0.553058 11 1 0 -0.215024 -0.148669 -1.508453 12 1 0 -1.883465 -1.543360 -0.184274 13 1 0 3.906949 0.293336 -0.399702 14 1 0 3.002289 -1.300718 -0.174350 15 1 0 -3.906780 -0.295535 0.404220 16 1 0 -3.006834 1.299375 0.172027 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7936541 1.3450648 1.3266217 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5282046270 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= 402 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= 402 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= 5708486. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -233.336326060 A.U. after 14 cycles Convg = 0.4154D-08 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112547 0.000030934 -0.000032671 2 6 -0.000309551 0.000355445 -0.000479032 3 6 0.000193558 -0.000438978 0.000397567 4 6 -0.001591302 -0.000701505 -0.000706815 5 6 -0.000125187 -0.000170116 0.000479313 6 6 0.000728776 0.000840155 0.000261330 7 1 -0.000049970 0.000068376 0.000109936 8 1 0.000067764 0.000074392 0.000053356 9 1 0.000063922 -0.000063949 0.000018536 10 1 0.000453281 0.000175472 0.000783674 11 1 -0.000162129 -0.000146661 -0.000537542 12 1 0.000200490 -0.000196959 0.000106058 13 1 0.000252150 0.000128729 -0.000308809 14 1 0.000003503 0.000034320 -0.000117124 15 1 0.000174769 0.000020273 0.000032646 16 1 0.000212474 -0.000009929 -0.000060424 ------------------------------------------------------------------- Cartesian Forces: Max 0.001591302 RMS 0.000396537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001414577 RMS 0.000241725 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 6 8 7 9 11 10 13 12 15 14 16 Eigenvalues --- 0.00230 0.00431 0.00580 0.00670 0.01603 Eigenvalues --- 0.02899 0.02907 0.03250 0.04106 0.04174 Eigenvalues --- 0.04188 0.05049 0.05463 0.09100 0.09289 Eigenvalues --- 0.12626 0.12731 0.14767 0.15902 0.15976 Eigenvalues --- 0.15998 0.16003 0.16014 0.18970 0.21655 Eigenvalues --- 0.21914 0.22041 0.22111 0.30165 0.30544 Eigenvalues --- 0.31587 0.32436 0.33547 0.33988 0.34603 Eigenvalues --- 0.34713 0.35061 0.35118 0.35293 0.35656 Eigenvalues --- 0.57502 0.608641000.000001000.000001000.00000 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=-2.66960599D-05. Quartic linear search produced a step of 0.09745. Iteration 1 RMS(Cart)= 0.00646608 RMS(Int)= 0.00003067 Iteration 2 RMS(Cart)= 0.00003797 RMS(Int)= 0.00000862 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85517 -0.00008 -0.00001 -0.00030 -0.00031 2.85486 R2 2.51652 0.00011 0.00004 0.00026 0.00030 2.51682 R3 2.05960 -0.00010 -0.00002 -0.00035 -0.00038 2.05922 R4 2.94833 0.00047 -0.00037 0.00198 0.00161 2.94994 R5 2.07257 0.00010 -0.00005 0.00008 0.00003 2.07260 R6 2.07558 -0.00008 -0.00003 -0.00035 -0.00038 2.07520 R7 2.85552 -0.00012 0.00015 0.00025 0.00040 2.85592 R8 2.07510 -0.00089 -0.00016 -0.00254 -0.00271 2.07239 R9 2.07586 -0.00018 -0.00003 -0.00057 -0.00060 2.07526 R10 2.51883 -0.00141 0.00028 -0.00134 -0.00106 2.51777 R11 2.05891 0.00010 -0.00005 0.00008 0.00003 2.05894 R12 2.04971 0.00042 0.00014 0.00148 0.00162 2.05133 R13 2.05400 -0.00009 0.00000 -0.00026 -0.00026 2.05374 R14 2.05114 -0.00007 0.00003 -0.00003 0.00000 2.05115 R15 2.05371 -0.00001 -0.00001 -0.00003 -0.00004 2.05368 A1 2.17804 0.00001 -0.00004 -0.00018 -0.00022 2.17783 A2 2.01578 -0.00005 0.00000 -0.00025 -0.00025 2.01552 A3 2.08917 0.00005 0.00004 0.00040 0.00044 2.08961 A4 1.94749 0.00009 0.00005 0.00049 0.00054 1.94803 A5 1.91850 -0.00008 0.00008 -0.00049 -0.00041 1.91808 A6 1.92152 0.00001 0.00012 0.00088 0.00100 1.92253 A7 1.90807 -0.00002 -0.00033 -0.00147 -0.00181 1.90627 A8 1.88649 -0.00003 -0.00001 0.00017 0.00016 1.88665 A9 1.88026 0.00002 0.00010 0.00041 0.00050 1.88076 A10 1.94621 0.00008 -0.00011 0.00059 0.00047 1.94668 A11 1.90898 0.00002 -0.00022 -0.00167 -0.00189 1.90709 A12 1.88390 0.00009 0.00004 0.00234 0.00236 1.88626 A13 1.91992 -0.00017 -0.00017 -0.00292 -0.00309 1.91682 A14 1.91877 0.00019 0.00026 0.00415 0.00440 1.92317 A15 1.88471 -0.00022 0.00022 -0.00250 -0.00228 1.88243 A16 2.17729 0.00017 0.00006 0.00105 0.00108 2.17836 A17 2.01585 -0.00008 -0.00016 -0.00090 -0.00110 2.01475 A18 2.08972 -0.00008 0.00008 0.00025 0.00030 2.09002 A19 2.12917 0.00001 -0.00002 -0.00010 -0.00012 2.12905 A20 2.12061 0.00007 -0.00003 0.00041 0.00038 2.12098 A21 2.03340 -0.00008 0.00005 -0.00031 -0.00026 2.03314 A22 2.12966 -0.00007 0.00011 0.00012 0.00024 2.12990 A23 2.12227 -0.00015 0.00001 -0.00068 -0.00067 2.12160 A24 2.03125 0.00022 -0.00012 0.00056 0.00043 2.03169 D1 -2.02437 0.00007 0.00098 0.01179 0.01276 -2.01161 D2 0.09549 0.00005 0.00064 0.00992 0.01056 0.10605 D3 2.16412 0.00004 0.00087 0.01066 0.01153 2.17566 D4 1.09572 0.00005 0.00087 0.01007 0.01094 1.10666 D5 -3.06760 0.00003 0.00053 0.00821 0.00873 -3.05886 D6 -0.99897 0.00002 0.00076 0.00895 0.00971 -0.98926 D7 3.12642 -0.00004 -0.00012 -0.00195 -0.00207 3.12435 D8 -0.01971 -0.00004 -0.00006 -0.00194 -0.00200 -0.02171 D9 0.00717 -0.00001 0.00000 -0.00016 -0.00017 0.00700 D10 -3.13896 -0.00002 0.00005 -0.00015 -0.00010 -3.13906 D11 3.14001 0.00012 0.00009 0.00162 0.00170 -3.14147 D12 -1.01571 -0.00002 -0.00035 -0.00282 -0.00317 -1.01888 D13 1.03073 -0.00022 -0.00019 -0.00540 -0.00559 1.02514 D14 1.01412 0.00018 0.00019 0.00291 0.00310 1.01722 D15 3.14158 0.00004 -0.00025 -0.00152 -0.00177 3.13981 D16 -1.09517 -0.00017 -0.00009 -0.00410 -0.00419 -1.09936 D17 -1.02798 0.00018 0.00026 0.00314 0.00339 -1.02458 D18 1.09948 0.00004 -0.00018 -0.00130 -0.00148 1.09801 D19 -3.13726 -0.00017 -0.00002 -0.00388 -0.00390 -3.14116 D20 2.02601 -0.00010 -0.00137 -0.00629 -0.00766 2.01835 D21 -1.08786 -0.00022 -0.00062 -0.02351 -0.02413 -1.11199 D22 -0.09512 -0.00007 -0.00090 -0.00257 -0.00347 -0.09859 D23 3.07420 -0.00019 -0.00015 -0.01979 -0.01994 3.05426 D24 -2.16840 0.00019 -0.00122 -0.00025 -0.00147 -2.16986 D25 1.00092 0.00007 -0.00047 -0.01747 -0.01794 0.98298 D26 -3.12146 -0.00013 0.00056 -0.00840 -0.00785 -3.12930 D27 0.02126 0.00005 0.00154 -0.00787 -0.00633 0.01493 D28 -0.00868 -0.00001 -0.00022 0.00948 0.00926 0.00058 D29 3.13403 0.00018 0.00076 0.01001 0.01078 -3.13837 Item Value Threshold Converged? Maximum Force 0.001415 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.022088 0.001800 NO RMS Displacement 0.006471 0.001200 NO Predicted change in Energy=-1.290886D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.912497 1.486505 -0.719670 2 6 0 0.106657 0.974844 0.451275 3 6 0 0.190893 -0.579237 0.572041 4 6 0 -0.615941 -1.089189 1.743776 5 6 0 1.985269 2.269405 -0.619471 6 6 0 -1.685443 -1.877602 1.645221 7 1 0 0.575885 1.154212 -1.701357 8 1 0 0.469382 1.429454 1.381154 9 1 0 -0.949603 1.251060 0.333176 10 1 0 -0.173354 -1.034660 -0.356711 11 1 0 1.247255 -0.855013 0.690568 12 1 0 -0.275603 -0.759899 2.725021 13 1 0 2.540601 2.598347 -1.492256 14 1 0 2.347800 2.615897 0.344704 15 1 0 -2.239000 -2.208745 2.518180 16 1 0 -2.048592 -2.225752 0.681913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510725 0.000000 3 C 2.540969 1.561041 0.000000 4 C 3.878000 2.540263 1.511288 0.000000 5 C 1.331846 2.520233 3.571310 4.861212 0.000000 6 C 4.864074 3.574014 2.521528 1.332345 5.983363 7 H 1.089695 2.210469 2.884684 4.280448 2.097736 8 H 2.147805 1.096774 2.183360 2.766402 2.646872 9 H 2.152054 1.098147 2.169741 2.752796 3.249314 10 H 2.768951 2.183886 1.096661 2.147301 3.955445 11 H 2.753824 2.169471 1.098182 2.153041 3.467399 12 H 4.280633 2.885373 2.210335 1.089543 5.047163 13 H 2.117499 3.512429 4.458642 5.833830 1.085517 14 H 2.113886 2.779773 3.861711 4.946597 1.086793 15 H 5.836993 4.462000 3.513849 2.118356 6.909641 16 H 4.951094 3.865501 2.781793 2.114667 6.178355 6 7 8 9 10 6 C 0.000000 7 H 5.050256 0.000000 8 H 3.955960 3.096607 0.000000 9 H 3.471519 2.544763 1.773020 0.000000 10 H 2.646638 2.675928 3.083041 2.510582 0.000000 11 H 3.249272 3.195157 2.510137 3.064223 1.774034 12 H 2.098304 4.897109 2.674743 3.196741 3.095646 13 H 6.909220 2.447316 3.729978 4.162800 4.674800 14 H 6.176563 3.076129 2.451597 3.568723 4.491633 15 H 1.085422 6.085849 4.675966 4.290342 3.729661 16 H 1.086760 4.898163 4.493290 3.663006 2.452336 11 12 13 14 15 11 H 0.000000 12 H 2.543058 0.000000 13 H 4.285226 6.082290 0.000000 14 H 3.657600 4.893276 1.847133 0.000000 15 H 4.162539 2.448850 7.876314 7.002850 0.000000 16 H 3.569539 3.076769 7.004258 6.548552 1.846192 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.877180 -0.456940 0.173202 2 6 0 -0.551177 0.175781 0.524867 3 6 0 0.550222 -0.176690 -0.523720 4 6 0 1.875922 0.456959 -0.170164 5 6 0 -2.979360 0.217875 -0.148725 6 6 0 2.980899 -0.217078 0.145817 7 1 0 -1.891153 -1.546545 0.172404 8 1 0 -0.660790 1.265623 0.580925 9 1 0 -0.212091 -0.177763 1.507696 10 1 0 0.661751 -1.266261 -0.579071 11 1 0 0.210959 0.177408 -1.506328 12 1 0 1.889748 1.546407 -0.174168 13 1 0 -3.905649 -0.284521 -0.409368 14 1 0 -2.997522 1.304461 -0.159688 15 1 0 3.907832 0.285347 0.403702 16 1 0 3.000955 -1.303603 0.156241 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7413090 1.3457612 1.3277429 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5321537517 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= 402 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= 402 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= 5708486. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -233.336332295 A.U. after 13 cycles Convg = 0.9843D-08 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048088 -0.000001736 0.000032743 2 6 0.000103133 0.000135381 0.000067705 3 6 -0.000625742 0.000114028 0.000114488 4 6 0.000279643 -0.001092833 -0.000155077 5 6 -0.000013054 -0.000098475 -0.000124314 6 6 0.000277643 0.000642691 0.000039145 7 1 -0.000017536 0.000051602 -0.000032158 8 1 -0.000002725 0.000180091 0.000057800 9 1 0.000016924 -0.000086203 0.000008830 10 1 0.000145755 -0.000148207 -0.000187838 11 1 -0.000125305 -0.000032779 -0.000010210 12 1 -0.000233174 0.000216751 0.000133639 13 1 -0.000064837 -0.000031468 0.000144709 14 1 0.000011629 0.000038324 -0.000024657 15 1 0.000130671 0.000085254 0.000001943 16 1 0.000068887 0.000027581 -0.000066749 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092833 RMS 0.000232421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000826388 RMS 0.000139002 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 8 7 9 11 10 13 12 15 14 16 17 Trust test= 4.83D-01 RLast= 5.05D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00229 0.00317 0.00669 0.01262 0.01605 Eigenvalues --- 0.02893 0.02906 0.03229 0.03950 0.04175 Eigenvalues --- 0.04483 0.05022 0.05466 0.09098 0.09296 Eigenvalues --- 0.12703 0.12798 0.14821 0.15953 0.15974 Eigenvalues --- 0.15997 0.16007 0.16052 0.18216 0.21761 Eigenvalues --- 0.21912 0.22085 0.22243 0.30130 0.30593 Eigenvalues --- 0.31573 0.33156 0.33443 0.34051 0.34389 Eigenvalues --- 0.34670 0.34960 0.35067 0.35184 0.35920 Eigenvalues --- 0.52995 0.575801000.000001000.000001000.00000 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=-1.47966002D-05. Quartic linear search produced a step of -0.34660. Iteration 1 RMS(Cart)= 0.00431182 RMS(Int)= 0.00001986 Iteration 2 RMS(Cart)= 0.00002507 RMS(Int)= 0.00001070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85486 -0.00002 0.00011 -0.00033 -0.00022 2.85464 R2 2.51682 -0.00011 -0.00010 0.00001 -0.00009 2.51673 R3 2.05922 0.00002 0.00013 -0.00024 -0.00011 2.05912 R4 2.94994 0.00016 -0.00056 0.00356 0.00300 2.95294 R5 2.07260 0.00012 -0.00001 0.00039 0.00038 2.07298 R6 2.07520 -0.00004 0.00013 -0.00036 -0.00023 2.07496 R7 2.85592 -0.00027 -0.00014 -0.00061 -0.00075 2.85517 R8 2.07239 0.00017 0.00094 -0.00213 -0.00119 2.07120 R9 2.07526 -0.00011 0.00021 -0.00075 -0.00054 2.07472 R10 2.51777 -0.00083 0.00037 -0.00289 -0.00253 2.51524 R11 2.05894 0.00011 -0.00001 0.00036 0.00035 2.05929 R12 2.05133 -0.00016 -0.00056 -0.00091 -0.00147 2.04986 R13 2.05374 -0.00001 0.00009 -0.00022 -0.00013 2.05361 R14 2.05115 -0.00009 0.00000 -0.00022 -0.00022 2.05092 R15 2.05368 0.00003 0.00001 0.00004 0.00006 2.05374 A1 2.17783 -0.00001 0.00008 -0.00021 -0.00013 2.17769 A2 2.01552 0.00004 0.00009 -0.00003 0.00006 2.01558 A3 2.08961 -0.00003 -0.00015 0.00021 0.00006 2.08966 A4 1.94803 -0.00015 -0.00019 -0.00007 -0.00026 1.94777 A5 1.91808 -0.00002 0.00014 -0.00050 -0.00036 1.91773 A6 1.92253 0.00008 -0.00035 0.00052 0.00017 1.92270 A7 1.90627 0.00017 0.00063 0.00037 0.00099 1.90726 A8 1.88665 -0.00005 -0.00006 -0.00033 -0.00039 1.88626 A9 1.88076 -0.00003 -0.00017 0.00003 -0.00015 1.88061 A10 1.94668 0.00007 -0.00016 0.00086 0.00069 1.94738 A11 1.90709 0.00003 0.00066 -0.00011 0.00055 1.90764 A12 1.88626 0.00001 -0.00082 0.00154 0.00072 1.88698 A13 1.91682 0.00006 0.00107 -0.00117 -0.00010 1.91672 A14 1.92317 -0.00010 -0.00152 0.00191 0.00039 1.92356 A15 1.88243 -0.00007 0.00079 -0.00313 -0.00234 1.88009 A16 2.17836 -0.00016 -0.00037 0.00019 -0.00023 2.17813 A17 2.01475 0.00020 0.00038 -0.00001 0.00032 2.01507 A18 2.09002 -0.00005 -0.00010 -0.00033 -0.00048 2.08954 A19 2.12905 0.00001 0.00004 -0.00005 -0.00001 2.12904 A20 2.12098 0.00003 -0.00013 0.00055 0.00042 2.12141 A21 2.03314 -0.00005 0.00009 -0.00050 -0.00041 2.03273 A22 2.12990 -0.00011 -0.00008 -0.00047 -0.00056 2.12933 A23 2.12160 -0.00004 0.00023 -0.00075 -0.00053 2.12107 A24 2.03169 0.00015 -0.00015 0.00120 0.00104 2.03272 D1 -2.01161 -0.00004 -0.00442 0.00878 0.00435 -2.00725 D2 0.10605 0.00006 -0.00366 0.00885 0.00520 0.11125 D3 2.17566 0.00005 -0.00400 0.00890 0.00490 2.18056 D4 1.10666 -0.00005 -0.00379 0.00750 0.00370 1.11037 D5 -3.05886 0.00006 -0.00303 0.00757 0.00454 -3.05432 D6 -0.98926 0.00005 -0.00337 0.00762 0.00425 -0.98501 D7 3.12435 0.00000 0.00072 -0.00154 -0.00082 3.12353 D8 -0.02171 -0.00002 0.00069 -0.00212 -0.00143 -0.02314 D9 0.00700 0.00000 0.00006 -0.00021 -0.00015 0.00685 D10 -3.13906 -0.00002 0.00003 -0.00078 -0.00075 -3.13981 D11 -3.14147 -0.00006 -0.00059 0.00095 0.00036 -3.14111 D12 -1.01888 0.00007 0.00110 -0.00004 0.00106 -1.01782 D13 1.02514 0.00001 0.00194 -0.00297 -0.00103 1.02411 D14 1.01722 -0.00006 -0.00107 0.00137 0.00030 1.01752 D15 3.13981 0.00008 0.00061 0.00039 0.00100 3.14081 D16 -1.09936 0.00001 0.00145 -0.00254 -0.00109 -1.10045 D17 -1.02458 -0.00008 -0.00118 0.00133 0.00015 -1.02443 D18 1.09801 0.00005 0.00051 0.00034 0.00085 1.09886 D19 -3.14116 -0.00001 0.00135 -0.00259 -0.00124 3.14078 D20 2.01835 -0.00010 0.00266 -0.01796 -0.01531 2.00304 D21 -1.11199 0.00015 0.00836 -0.00263 0.00574 -1.10625 D22 -0.09859 -0.00022 0.00120 -0.01760 -0.01639 -0.11498 D23 3.05426 0.00003 0.00691 -0.00226 0.00465 3.05891 D24 -2.16986 -0.00010 0.00051 -0.01420 -0.01369 -2.18355 D25 0.98298 0.00014 0.00622 0.00114 0.00735 0.99034 D26 -3.12930 0.00013 0.00272 0.00351 0.00623 -3.12308 D27 0.01493 0.00014 0.00219 0.01302 0.01521 0.03014 D28 0.00058 -0.00013 -0.00321 -0.01244 -0.01565 -0.01507 D29 -3.13837 -0.00012 -0.00374 -0.00293 -0.00666 3.13815 Item Value Threshold Converged? Maximum Force 0.000826 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.014195 0.001800 NO RMS Displacement 0.004317 0.001200 NO Predicted change in Energy=-9.380052D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.910145 1.486860 -0.719330 2 6 0 0.105826 0.973535 0.451785 3 6 0 0.194406 -0.581881 0.572826 4 6 0 -0.610772 -1.094799 1.743894 5 6 0 1.983651 2.268668 -0.619107 6 6 0 -1.686485 -1.872231 1.643771 7 1 0 0.572147 1.156346 -1.701079 8 1 0 0.467263 1.430304 1.381344 9 1 0 -0.951170 1.246397 0.333628 10 1 0 -0.167403 -1.038651 -0.355473 11 1 0 1.251156 -0.855532 0.690167 12 1 0 -0.275211 -0.760521 2.725305 13 1 0 2.537979 2.598128 -1.491367 14 1 0 2.347443 2.614137 0.344885 15 1 0 -2.241584 -2.201233 2.516413 16 1 0 -2.048688 -2.219899 0.679900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510610 0.000000 3 C 2.541975 1.562630 0.000000 4 C 3.878868 2.541861 1.510892 0.000000 5 C 1.331797 2.520001 3.570396 4.860834 0.000000 6 C 4.859035 3.568135 2.519856 1.331008 5.978089 7 H 1.089639 2.210362 2.886999 4.281914 2.097681 8 H 2.147597 1.096975 2.185644 2.769431 2.646524 9 H 2.151985 1.098024 2.170751 2.754254 3.250526 10 H 2.769784 2.185225 1.096031 2.146409 3.954098 11 H 2.754953 2.171196 1.097896 2.152758 3.465742 12 H 4.280339 2.884620 2.210344 1.089730 5.046141 13 H 2.116790 3.511483 4.457093 5.832602 1.084740 14 H 2.114032 2.779901 3.860318 4.946156 1.086726 15 H 5.831420 4.455578 3.511962 2.116727 6.903920 16 H 4.944957 3.859014 2.779576 2.113182 6.172067 6 7 8 9 10 6 C 0.000000 7 H 5.045961 0.000000 8 H 3.951485 3.096350 0.000000 9 H 3.461647 2.543352 1.772987 0.000000 10 H 2.645646 2.678731 3.084651 2.512090 0.000000 11 H 3.251580 3.197931 2.513416 3.065203 1.771780 12 H 2.096976 4.897476 2.675297 3.194489 3.095186 13 H 6.903571 2.446877 3.728826 4.163166 4.672847 14 H 6.171480 3.076166 2.451690 3.570951 4.489745 15 H 1.085303 6.080926 4.670578 4.279704 3.728479 16 H 1.086790 4.892533 4.488432 3.652350 2.450833 11 12 13 14 15 11 H 0.000000 12 H 2.545705 0.000000 13 H 4.282846 6.080698 0.000000 14 H 3.655088 4.892140 1.846181 0.000000 15 H 4.164772 2.446612 7.870222 6.997320 0.000000 16 H 3.570795 3.075498 6.997521 6.542638 1.846710 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.876302 -0.458077 -0.172449 2 6 0 0.549852 0.172228 -0.526272 3 6 0 -0.550346 -0.172366 0.528543 4 6 0 -1.876963 0.457746 0.173804 5 6 0 2.977925 0.218938 0.146550 6 6 0 -2.976772 -0.218535 -0.149690 7 1 0 1.890980 -1.547602 -0.166743 8 1 0 0.660233 1.261668 -0.591762 9 1 0 0.208280 -0.189102 -1.505263 10 1 0 -0.661490 -1.260800 0.593679 11 1 0 -0.209104 0.187909 1.507895 12 1 0 -1.890192 1.547350 0.163842 13 1 0 3.903827 -0.281277 0.409516 14 1 0 2.995952 1.305501 0.152064 15 1 0 -3.902949 0.281915 -0.413561 16 1 0 -2.995522 -1.305160 -0.152587 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6838892 1.3471371 1.3295090 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5682192084 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= 5708486. SCF Done: E(RB+HF-LYP) = -233.336333053 A.U. after 12 cycles Convg = 0.9251D-08 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039560 -0.000116822 0.000057134 2 6 0.000129621 -0.000379116 0.000252616 3 6 -0.000092600 0.000336403 0.000212520 4 6 0.000475008 0.001284567 0.000120220 5 6 -0.000224923 -0.000155271 0.000202110 6 6 -0.000353230 -0.000905067 -0.000083405 7 1 -0.000000316 0.000029285 -0.000063302 8 1 -0.000033983 -0.000038427 0.000000000 9 1 -0.000050586 -0.000116201 0.000007419 10 1 -0.000154930 -0.000147786 -0.000576179 11 1 0.000120363 0.000148101 0.000102045 12 1 0.000137796 -0.000230580 0.000052271 13 1 0.000188997 0.000134832 -0.000301186 14 1 0.000003330 -0.000008293 0.000050662 15 1 -0.000082990 0.000102115 -0.000021567 16 1 -0.000101115 0.000062260 -0.000011356 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284567 RMS 0.000291146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000877722 RMS 0.000175655 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 8 7 9 11 10 13 12 15 14 16 17 18 Trust test= 8.07D-02 RLast= 3.90D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00229 0.00279 0.00669 0.01605 0.01825 Eigenvalues --- 0.02895 0.02906 0.03228 0.03769 0.04164 Eigenvalues --- 0.04668 0.04956 0.05467 0.09098 0.09367 Eigenvalues --- 0.12643 0.12816 0.14727 0.15946 0.15989 Eigenvalues --- 0.15995 0.16009 0.16103 0.20976 0.21758 Eigenvalues --- 0.21905 0.22136 0.22698 0.29394 0.30443 Eigenvalues --- 0.31473 0.31633 0.33486 0.33859 0.34549 Eigenvalues --- 0.34652 0.34919 0.35088 0.35271 0.35303 Eigenvalues --- 0.56361 0.576361000.000001000.000001000.00000 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=-2.70339757D-06. Quartic linear search produced a step of -0.48985. Iteration 1 RMS(Cart)= 0.00167526 RMS(Int)= 0.00000554 Iteration 2 RMS(Cart)= 0.00000430 RMS(Int)= 0.00000403 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85464 0.00001 0.00011 -0.00006 0.00005 2.85469 R2 2.51673 -0.00004 0.00004 -0.00009 -0.00004 2.51669 R3 2.05912 0.00005 0.00005 0.00004 0.00010 2.05921 R4 2.95294 -0.00068 -0.00147 -0.00103 -0.00250 2.95044 R5 2.07298 -0.00003 -0.00019 0.00014 -0.00005 2.07293 R6 2.07496 0.00002 0.00011 -0.00008 0.00004 2.07500 R7 2.85517 -0.00010 0.00037 -0.00043 -0.00007 2.85511 R8 2.07120 0.00060 0.00058 0.00088 0.00146 2.07266 R9 2.07472 0.00009 0.00026 -0.00014 0.00012 2.07485 R10 2.51524 0.00088 0.00124 -0.00012 0.00112 2.51636 R11 2.05929 0.00002 -0.00017 0.00017 0.00000 2.05929 R12 2.04986 0.00038 0.00072 0.00029 0.00101 2.05087 R13 2.05361 0.00004 0.00006 0.00002 0.00008 2.05370 R14 2.05092 -0.00001 0.00011 -0.00012 -0.00001 2.05092 R15 2.05374 0.00002 -0.00003 0.00006 0.00003 2.05377 A1 2.17769 0.00000 0.00006 -0.00007 -0.00001 2.17769 A2 2.01558 0.00005 -0.00003 0.00021 0.00018 2.01576 A3 2.08966 -0.00004 -0.00003 -0.00014 -0.00017 2.08950 A4 1.94777 -0.00018 0.00013 -0.00065 -0.00052 1.94726 A5 1.91773 0.00009 0.00017 0.00028 0.00045 1.91818 A6 1.92270 0.00011 -0.00008 0.00034 0.00025 1.92295 A7 1.90726 0.00004 -0.00049 0.00061 0.00012 1.90739 A8 1.88626 -0.00005 0.00019 -0.00071 -0.00052 1.88574 A9 1.88061 0.00000 0.00007 0.00014 0.00021 1.88083 A10 1.94738 -0.00017 -0.00034 -0.00023 -0.00057 1.94680 A11 1.90764 -0.00002 -0.00027 0.00031 0.00004 1.90767 A12 1.88698 -0.00007 -0.00035 -0.00056 -0.00091 1.88606 A13 1.91672 0.00017 0.00005 0.00111 0.00116 1.91789 A14 1.92356 0.00005 -0.00019 -0.00026 -0.00045 1.92310 A15 1.88009 0.00004 0.00115 -0.00039 0.00076 1.88085 A16 2.17813 -0.00011 0.00011 -0.00044 -0.00031 2.17783 A17 2.01507 0.00010 -0.00016 0.00054 0.00040 2.01548 A18 2.08954 0.00001 0.00024 -0.00014 0.00012 2.08965 A19 2.12904 0.00003 0.00001 0.00011 0.00012 2.12916 A20 2.12141 -0.00004 -0.00021 -0.00002 -0.00023 2.12118 A21 2.03273 0.00001 0.00020 -0.00009 0.00011 2.03284 A22 2.12933 -0.00001 0.00027 -0.00027 0.00001 2.12934 A23 2.12107 0.00004 0.00026 -0.00004 0.00022 2.12129 A24 2.03272 -0.00004 -0.00051 0.00032 -0.00019 2.03254 D1 -2.00725 -0.00002 -0.00213 0.00298 0.00085 -2.00641 D2 0.11125 -0.00003 -0.00254 0.00351 0.00097 0.11221 D3 2.18056 0.00008 -0.00240 0.00407 0.00167 2.18223 D4 1.11037 -0.00002 -0.00181 0.00287 0.00105 1.11142 D5 -3.05432 -0.00002 -0.00223 0.00340 0.00118 -3.05314 D6 -0.98501 0.00009 -0.00208 0.00396 0.00187 -0.98313 D7 3.12353 0.00001 0.00040 -0.00010 0.00030 3.12383 D8 -0.02314 0.00001 0.00070 -0.00041 0.00029 -0.02285 D9 0.00685 0.00001 0.00007 0.00001 0.00008 0.00694 D10 -3.13981 0.00001 0.00037 -0.00030 0.00007 -3.13974 D11 -3.14111 -0.00005 -0.00018 -0.00056 -0.00073 3.14134 D12 -1.01782 0.00004 -0.00052 0.00090 0.00038 -1.01744 D13 1.02411 0.00004 0.00051 0.00029 0.00079 1.02490 D14 1.01752 -0.00006 -0.00015 -0.00090 -0.00105 1.01647 D15 3.14081 0.00002 -0.00049 0.00055 0.00006 3.14087 D16 -1.10045 0.00002 0.00053 -0.00006 0.00048 -1.09998 D17 -1.02443 -0.00006 -0.00007 -0.00101 -0.00108 -1.02552 D18 1.09886 0.00003 -0.00042 0.00045 0.00003 1.09889 D19 3.14078 0.00003 0.00061 -0.00016 0.00044 3.14123 D20 2.00304 0.00010 0.00750 -0.00365 0.00385 2.00689 D21 -1.10625 -0.00005 -0.00281 -0.00248 -0.00529 -1.11155 D22 -0.11498 0.00013 0.00803 -0.00464 0.00339 -0.11159 D23 3.05891 -0.00003 -0.00228 -0.00347 -0.00575 3.05316 D24 -2.18355 -0.00005 0.00671 -0.00469 0.00202 -2.18154 D25 0.99034 -0.00021 -0.00360 -0.00352 -0.00712 0.98321 D26 -3.12308 0.00004 -0.00305 0.00193 -0.00112 -3.12420 D27 0.03014 -0.00018 -0.00745 0.00018 -0.00727 0.02287 D28 -0.01507 0.00020 0.00767 0.00072 0.00839 -0.00668 D29 3.13815 -0.00001 0.00326 -0.00103 0.00224 3.14038 Item Value Threshold Converged? Maximum Force 0.000878 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.005230 0.001800 NO RMS Displacement 0.001675 0.001200 NO Predicted change in Energy=-5.127779D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.910045 1.486488 -0.719352 2 6 0 0.104920 0.973769 0.451506 3 6 0 0.193627 -0.580313 0.572523 4 6 0 -0.611521 -1.092433 1.743914 5 6 0 1.984115 2.267436 -0.618750 6 6 0 -1.685406 -1.873435 1.644055 7 1 0 0.572120 1.156506 -1.701361 8 1 0 0.465410 1.430723 1.381311 9 1 0 -0.952185 1.245872 0.332402 10 1 0 -0.167456 -1.037513 -0.356763 11 1 0 1.250600 -0.852765 0.691254 12 1 0 -0.272981 -0.762103 2.725640 13 1 0 2.539189 2.596930 -1.491185 14 1 0 2.347837 2.612274 0.345543 15 1 0 -2.240259 -2.202732 2.516738 16 1 0 -2.049352 -2.219079 0.680091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510634 0.000000 3 C 2.540445 1.561308 0.000000 4 C 3.877329 2.540236 1.510857 0.000000 5 C 1.331775 2.519999 3.568564 4.858830 0.000000 6 C 4.859130 3.568475 2.520141 1.331602 5.977665 7 H 1.089690 2.210544 2.886234 4.281198 2.097604 8 H 2.147928 1.096949 2.184552 2.767234 2.647035 9 H 2.152205 1.098043 2.169215 2.752470 3.251175 10 H 2.768223 2.184660 1.096806 2.147802 3.952287 11 H 2.752797 2.169397 1.097961 2.152447 3.462630 12 H 4.280617 2.885783 2.210584 1.089731 5.045545 13 H 2.117291 3.512032 4.455943 5.831316 1.085273 14 H 2.113916 2.779676 3.858076 4.943491 1.086769 15 H 5.831555 4.455918 3.512267 2.117264 6.903551 16 H 4.944461 3.858421 2.779942 2.113860 6.171276 6 7 8 9 10 6 C 0.000000 7 H 5.046660 0.000000 8 H 3.951267 3.096684 0.000000 9 H 3.462387 2.543164 1.773121 0.000000 10 H 2.646925 2.677431 3.084413 2.510895 0.000000 11 H 3.251112 3.197204 2.511378 3.063546 1.772950 12 H 2.097578 4.898325 2.675991 3.197010 3.096480 13 H 6.903702 2.447112 3.729857 4.164195 4.671404 14 H 6.170476 3.076076 2.452021 3.571746 4.487858 15 H 1.085299 6.081638 4.670314 4.280576 3.729779 16 H 1.086808 4.892648 4.487404 3.651102 2.452080 11 12 13 14 15 11 H 0.000000 12 H 2.543274 0.000000 13 H 4.280642 6.080544 0.000000 14 H 3.651019 4.890804 1.846732 0.000000 15 H 4.164240 2.447292 7.870409 6.996356 0.000000 16 H 3.571641 3.076124 6.997364 6.541342 1.846614 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.875966 -0.458322 -0.171803 2 6 0 0.549508 0.171128 -0.527216 3 6 0 -0.549491 -0.171805 0.527431 4 6 0 -1.875777 0.458299 0.171588 5 6 0 2.977117 0.219438 0.147153 6 6 0 -2.977193 -0.218753 -0.147234 7 1 0 1.891265 -1.547883 -0.165006 8 1 0 0.659285 1.260467 -0.594944 9 1 0 0.207651 -0.192572 -1.505252 10 1 0 -0.660000 -1.260947 0.594832 11 1 0 -0.207787 0.191410 1.505609 12 1 0 -1.890363 1.547912 0.165055 13 1 0 3.903614 -0.280276 0.411173 14 1 0 2.994440 1.306060 0.151637 15 1 0 -3.903537 0.281315 -0.411224 16 1 0 -2.995352 -1.305401 -0.151394 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6907470 1.3476574 1.3299026 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5879670590 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= 5708486. SCF Done: E(RB+HF-LYP) = -233.336338364 A.U. after 9 cycles Convg = 0.3150D-08 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001930 0.000016591 0.000008790 2 6 0.000034412 0.000027012 0.000054392 3 6 -0.000153034 -0.000028145 0.000060082 4 6 0.000272497 0.000086734 -0.000013053 5 6 -0.000030424 -0.000037981 -0.000017184 6 6 -0.000140972 -0.000106906 -0.000021280 7 1 -0.000011237 0.000017763 -0.000018614 8 1 -0.000019771 0.000014817 -0.000016572 9 1 -0.000019865 0.000005213 0.000000717 10 1 0.000001575 -0.000026325 -0.000079496 11 1 0.000061530 -0.000002993 0.000027952 12 1 -0.000023027 -0.000015452 0.000003505 13 1 0.000013587 0.000007304 -0.000003655 14 1 0.000010033 0.000011507 0.000010375 15 1 0.000002926 0.000014718 0.000005369 16 1 -0.000000161 0.000016143 -0.000001327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272497 RMS 0.000058629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000159414 RMS 0.000029180 Search for a local minimum. Step number 19 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 8 7 9 11 10 13 12 15 14 16 17 18 19 Trust test= 1.04D+00 RLast= 1.74D-02 DXMaxT set to 5.21D-02 Eigenvalues --- 0.00227 0.00233 0.00669 0.01604 0.01918 Eigenvalues --- 0.02895 0.02909 0.03242 0.04050 0.04162 Eigenvalues --- 0.04592 0.04868 0.05469 0.09105 0.09387 Eigenvalues --- 0.12719 0.12755 0.14803 0.15924 0.15987 Eigenvalues --- 0.15991 0.16010 0.16062 0.21283 0.21774 Eigenvalues --- 0.21915 0.22211 0.24595 0.29966 0.30482 Eigenvalues --- 0.31588 0.32849 0.33571 0.34009 0.34565 Eigenvalues --- 0.34635 0.35004 0.35078 0.35164 0.35281 Eigenvalues --- 0.57506 0.577791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.00464998D-07. Quartic linear search produced a step of 0.01990. Iteration 1 RMS(Cart)= 0.00277363 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000385 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85469 0.00002 0.00000 0.00001 0.00001 2.85470 R2 2.51669 -0.00002 0.00000 -0.00001 -0.00001 2.51668 R3 2.05921 0.00002 0.00000 0.00002 0.00002 2.05924 R4 2.95044 0.00005 -0.00005 0.00042 0.00037 2.95081 R5 2.07293 -0.00002 0.00000 -0.00004 -0.00004 2.07289 R6 2.07500 0.00002 0.00000 0.00001 0.00001 2.07501 R7 2.85511 -0.00007 0.00000 -0.00020 -0.00020 2.85490 R8 2.07266 0.00008 0.00003 0.00012 0.00015 2.07281 R9 2.07485 0.00006 0.00000 0.00010 0.00010 2.07494 R10 2.51636 0.00016 0.00002 0.00027 0.00029 2.51665 R11 2.05929 -0.00001 0.00000 -0.00002 -0.00002 2.05927 R12 2.05087 0.00001 0.00002 0.00004 0.00006 2.05093 R13 2.05370 0.00002 0.00000 0.00004 0.00004 2.05374 R14 2.05092 0.00000 0.00000 -0.00001 -0.00001 2.05091 R15 2.05377 0.00000 0.00000 -0.00001 -0.00001 2.05376 A1 2.17769 0.00001 0.00000 -0.00006 -0.00006 2.17763 A2 2.01576 0.00001 0.00000 0.00012 0.00012 2.01588 A3 2.08950 -0.00001 0.00000 -0.00007 -0.00007 2.08942 A4 1.94726 -0.00004 -0.00001 -0.00032 -0.00033 1.94693 A5 1.91818 0.00001 0.00001 0.00011 0.00012 1.91830 A6 1.92295 0.00001 0.00001 0.00014 0.00015 1.92310 A7 1.90739 0.00003 0.00000 0.00013 0.00013 1.90751 A8 1.88574 0.00002 -0.00001 -0.00008 -0.00009 1.88566 A9 1.88083 -0.00001 0.00000 0.00002 0.00003 1.88086 A10 1.94680 0.00002 -0.00001 -0.00014 -0.00015 1.94665 A11 1.90767 -0.00002 0.00000 -0.00005 -0.00005 1.90762 A12 1.88606 -0.00001 -0.00002 -0.00013 -0.00015 1.88592 A13 1.91789 0.00002 0.00002 0.00035 0.00037 1.91826 A14 1.92310 -0.00002 -0.00001 0.00003 0.00002 1.92312 A15 1.88085 0.00000 0.00002 -0.00006 -0.00004 1.88081 A16 2.17783 -0.00002 -0.00001 -0.00019 -0.00019 2.17764 A17 2.01548 0.00004 0.00001 0.00025 0.00025 2.01573 A18 2.08965 -0.00002 0.00000 -0.00009 -0.00009 2.08957 A19 2.12916 0.00001 0.00000 0.00008 0.00008 2.12924 A20 2.12118 0.00000 0.00000 -0.00001 -0.00002 2.12116 A21 2.03284 -0.00001 0.00000 -0.00006 -0.00006 2.03278 A22 2.12934 -0.00001 0.00000 -0.00005 -0.00005 2.12930 A23 2.12129 0.00000 0.00000 -0.00006 -0.00006 2.12123 A24 2.03254 0.00001 0.00000 0.00011 0.00011 2.03264 D1 -2.00641 0.00001 0.00002 0.00486 0.00487 -2.00153 D2 0.11221 0.00002 0.00002 0.00488 0.00490 0.11711 D3 2.18223 0.00001 0.00003 0.00506 0.00510 2.18732 D4 1.11142 0.00000 0.00002 0.00411 0.00413 1.11555 D5 -3.05314 0.00001 0.00002 0.00413 0.00416 -3.04899 D6 -0.98313 0.00001 0.00004 0.00432 0.00435 -0.97878 D7 3.12383 -0.00001 0.00001 -0.00087 -0.00086 3.12297 D8 -0.02285 -0.00001 0.00001 -0.00075 -0.00074 -0.02359 D9 0.00694 0.00000 0.00000 -0.00009 -0.00009 0.00684 D10 -3.13974 0.00000 0.00000 0.00003 0.00003 -3.13972 D11 3.14134 -0.00001 -0.00001 0.00026 0.00024 3.14159 D12 -1.01744 0.00002 0.00001 0.00056 0.00057 -1.01687 D13 1.02490 0.00001 0.00002 0.00040 0.00041 1.02531 D14 1.01647 -0.00001 -0.00002 0.00024 0.00022 1.01669 D15 3.14087 0.00001 0.00000 0.00055 0.00055 3.14142 D16 -1.09998 0.00001 0.00001 0.00038 0.00039 -1.09959 D17 -1.02552 -0.00002 -0.00002 0.00019 0.00017 -1.02535 D18 1.09889 0.00001 0.00000 0.00050 0.00050 1.09938 D19 3.14123 0.00000 0.00001 0.00033 0.00034 3.14156 D20 2.00689 -0.00002 0.00008 -0.00560 -0.00552 2.00137 D21 -1.11155 0.00000 -0.00011 -0.00425 -0.00436 -1.11590 D22 -0.11159 -0.00002 0.00007 -0.00567 -0.00560 -0.11720 D23 3.05316 0.00000 -0.00011 -0.00432 -0.00444 3.04872 D24 -2.18154 -0.00003 0.00004 -0.00583 -0.00579 -2.18733 D25 0.98321 -0.00001 -0.00014 -0.00449 -0.00463 0.97859 D26 -3.12420 0.00002 -0.00002 0.00120 0.00118 -3.12302 D27 0.02287 0.00000 -0.00014 0.00084 0.00070 0.02357 D28 -0.00668 0.00000 0.00017 -0.00019 -0.00003 -0.00671 D29 3.14038 -0.00002 0.00004 -0.00055 -0.00051 3.13988 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.007897 0.001800 NO RMS Displacement 0.002774 0.001200 NO Predicted change in Energy=-4.497030D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.908260 1.487004 -0.719540 2 6 0 0.103376 0.973697 0.451235 3 6 0 0.195418 -0.580306 0.573271 4 6 0 -0.609633 -1.093256 1.744228 5 6 0 1.983809 2.265861 -0.618576 6 6 0 -1.685402 -1.871801 1.643420 7 1 0 0.569306 1.158801 -1.701804 8 1 0 0.462220 1.432123 1.380926 9 1 0 -0.954268 1.243317 0.331220 10 1 0 -0.163558 -1.038825 -0.356274 11 1 0 1.252959 -0.850198 0.693265 12 1 0 -0.270313 -0.765075 2.726391 13 1 0 2.539182 2.595314 -1.490874 14 1 0 2.348643 2.608907 0.345959 15 1 0 -2.240840 -2.201037 2.515746 16 1 0 -2.050457 -2.214900 0.678971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510642 0.000000 3 C 2.540330 1.561502 0.000000 4 C 3.877099 2.540178 1.510750 0.000000 5 C 1.331772 2.519963 3.566442 4.857206 0.000000 6 C 4.857184 3.566215 2.520052 1.331756 5.974946 7 H 1.089702 2.210641 2.887950 4.282149 2.097566 8 H 2.148004 1.096926 2.184802 2.767381 2.647330 9 H 2.152322 1.098048 2.169325 2.752261 3.252692 10 H 2.767773 2.184849 1.096885 2.148035 3.949802 11 H 2.752698 2.169495 1.098013 2.152405 3.459030 12 H 4.281978 2.887785 2.210650 1.089718 5.045438 13 H 2.117360 3.512063 4.454041 5.829792 1.085303 14 H 2.113920 2.779608 3.854754 4.940907 1.086790 15 H 5.829714 4.453817 3.512170 2.117370 6.901073 16 H 4.941046 3.854608 2.779752 2.113961 6.167345 6 7 8 9 10 6 C 0.000000 7 H 5.045670 0.000000 8 H 3.949316 3.096675 0.000000 9 H 3.458380 2.541969 1.773124 0.000000 10 H 2.647383 2.679011 3.084646 2.511184 0.000000 11 H 3.252758 3.199971 2.511401 3.063615 1.773029 12 H 2.097652 4.900528 2.678537 3.199732 3.096637 13 H 6.901161 2.447136 3.730150 4.165587 4.668949 14 H 6.167144 3.076066 2.452461 3.574111 4.484443 15 H 1.085293 6.080556 4.668427 4.276798 3.730192 16 H 1.086805 4.890102 4.484090 3.644424 2.452605 11 12 13 14 15 11 H 0.000000 12 H 2.541890 0.000000 13 H 4.277427 6.080362 0.000000 14 H 3.645072 4.889697 1.846739 0.000000 15 H 4.165674 2.447312 7.868075 6.993346 0.000000 16 H 3.574237 3.076172 6.993652 6.536978 1.846668 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.875552 -0.459694 -0.170320 2 6 0 0.548708 0.166790 -0.529544 3 6 0 -0.548756 -0.166988 0.529915 4 6 0 -1.875521 0.459712 0.170322 5 6 0 2.975741 0.220694 0.146340 6 6 0 -2.975682 -0.220513 -0.146716 7 1 0 1.891889 -1.549202 -0.157827 8 1 0 0.658417 1.255459 -0.607072 9 1 0 0.205285 -0.205554 -1.503778 10 1 0 -0.658668 -1.255598 0.607392 11 1 0 -0.205571 0.205220 1.504244 12 1 0 -1.891626 1.549243 0.158130 13 1 0 3.902426 -0.276750 0.414084 14 1 0 2.992068 1.307361 0.145222 15 1 0 -3.902263 0.277001 -0.414650 16 1 0 -2.992207 -1.307192 -0.145739 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6571347 1.3485400 1.3309489 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6011459614 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= 5708486. SCF Done: E(RB+HF-LYP) = -233.336338096 A.U. after 8 cycles Convg = 0.6129D-08 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011904 0.000001083 -0.000003219 2 6 0.000007968 0.000003443 0.000013751 3 6 -0.000055133 -0.000012807 0.000030386 4 6 0.000054324 0.000002507 -0.000026736 5 6 -0.000010332 -0.000013205 -0.000010314 6 6 -0.000008518 0.000000578 -0.000000100 7 1 -0.000009719 0.000008350 -0.000001893 8 1 -0.000006647 -0.000004020 -0.000004027 9 1 -0.000001377 0.000003783 0.000005650 10 1 -0.000006080 0.000002275 -0.000021856 11 1 0.000022380 0.000007538 0.000005051 12 1 -0.000010576 -0.000013428 -0.000002698 13 1 -0.000007194 0.000006320 0.000007885 14 1 0.000005690 0.000007461 0.000001485 15 1 0.000008214 -0.000003232 0.000005219 16 1 0.000005096 0.000003353 0.000001415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055133 RMS 0.000014973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034872 RMS 0.000008497 Search for a local minimum. Step number 20 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 8 7 9 11 10 13 12 15 14 16 17 18 20 19 Trust test=-5.96D-01 RLast= 1.70D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.80197. Iteration 1 RMS(Cart)= 0.00222513 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85470 0.00001 -0.00001 0.00000 -0.00001 2.85469 R2 2.51668 -0.00001 0.00001 0.00000 0.00001 2.51669 R3 2.05924 0.00000 -0.00002 0.00000 -0.00002 2.05922 R4 2.95081 0.00000 -0.00029 0.00000 -0.00029 2.95052 R5 2.07289 -0.00001 0.00003 0.00000 0.00003 2.07292 R6 2.07501 0.00000 -0.00001 0.00000 -0.00001 2.07500 R7 2.85490 -0.00003 0.00016 0.00000 0.00016 2.85507 R8 2.07281 0.00002 -0.00012 0.00000 -0.00012 2.07269 R9 2.07494 0.00002 -0.00008 0.00000 -0.00008 2.07487 R10 2.51665 0.00000 -0.00023 0.00000 -0.00023 2.51642 R11 2.05927 -0.00001 0.00002 0.00000 0.00002 2.05929 R12 2.05093 -0.00001 -0.00004 0.00000 -0.00004 2.05088 R13 2.05374 0.00001 -0.00003 0.00000 -0.00003 2.05370 R14 2.05091 0.00000 0.00001 0.00000 0.00001 2.05092 R15 2.05376 0.00000 0.00000 0.00000 0.00000 2.05377 A1 2.17763 0.00000 0.00005 0.00000 0.00005 2.17767 A2 2.01588 0.00000 -0.00010 0.00000 -0.00010 2.01578 A3 2.08942 0.00000 0.00006 0.00000 0.00006 2.08948 A4 1.94693 -0.00002 0.00026 0.00000 0.00026 1.94719 A5 1.91830 0.00001 -0.00009 0.00000 -0.00009 1.91821 A6 1.92310 0.00000 -0.00012 0.00000 -0.00012 1.92298 A7 1.90751 0.00000 -0.00010 0.00000 -0.00010 1.90741 A8 1.88566 0.00001 0.00007 0.00000 0.00007 1.88573 A9 1.88086 -0.00001 -0.00002 0.00000 -0.00002 1.88084 A10 1.94665 0.00002 0.00012 0.00000 0.00012 1.94677 A11 1.90762 -0.00001 0.00004 0.00000 0.00004 1.90766 A12 1.88592 -0.00001 0.00012 0.00000 0.00012 1.88604 A13 1.91826 0.00000 -0.00030 0.00000 -0.00030 1.91796 A14 1.92312 -0.00001 -0.00001 0.00000 -0.00001 1.92310 A15 1.88081 0.00001 0.00003 0.00000 0.00003 1.88084 A16 2.17764 0.00000 0.00015 0.00000 0.00015 2.17779 A17 2.01573 0.00002 -0.00020 0.00000 -0.00020 2.01553 A18 2.08957 -0.00002 0.00007 0.00000 0.00007 2.08964 A19 2.12924 0.00000 -0.00007 0.00000 -0.00007 2.12917 A20 2.12116 0.00001 0.00001 0.00000 0.00001 2.12118 A21 2.03278 -0.00001 0.00005 0.00000 0.00005 2.03283 A22 2.12930 0.00000 0.00004 0.00000 0.00004 2.12933 A23 2.12123 0.00000 0.00005 0.00000 0.00005 2.12128 A24 2.03264 0.00001 -0.00009 0.00000 -0.00009 2.03256 D1 -2.00153 0.00000 -0.00391 0.00000 -0.00391 -2.00544 D2 0.11711 0.00000 -0.00393 0.00000 -0.00393 0.11318 D3 2.18732 0.00000 -0.00409 0.00000 -0.00409 2.18324 D4 1.11555 0.00000 -0.00331 0.00000 -0.00331 1.11224 D5 -3.04899 0.00000 -0.00333 0.00000 -0.00333 -3.05232 D6 -0.97878 0.00000 -0.00349 0.00000 -0.00349 -0.98227 D7 3.12297 0.00000 0.00069 0.00000 0.00069 3.12366 D8 -0.02359 0.00000 0.00060 0.00000 0.00060 -0.02300 D9 0.00684 0.00000 0.00007 0.00000 0.00007 0.00692 D10 -3.13972 0.00000 -0.00002 0.00000 -0.00002 -3.13974 D11 3.14159 0.00000 -0.00020 0.00000 -0.00020 3.14139 D12 -1.01687 0.00001 -0.00046 0.00000 -0.00046 -1.01733 D13 1.02531 0.00000 -0.00033 0.00000 -0.00033 1.02498 D14 1.01669 0.00000 -0.00018 0.00000 -0.00018 1.01651 D15 3.14142 0.00000 -0.00044 0.00000 -0.00044 3.14098 D16 -1.09959 0.00000 -0.00031 0.00000 -0.00031 -1.09990 D17 -1.02535 -0.00001 -0.00014 0.00000 -0.00014 -1.02548 D18 1.09938 0.00000 -0.00040 0.00000 -0.00040 1.09898 D19 3.14156 0.00000 -0.00027 0.00000 -0.00027 3.14129 D20 2.00137 0.00000 0.00443 0.00000 0.00443 2.00579 D21 -1.11590 0.00000 0.00349 0.00000 0.00349 -1.11241 D22 -0.11720 0.00000 0.00449 0.00000 0.00449 -0.11270 D23 3.04872 0.00000 0.00356 0.00000 0.00356 3.05228 D24 -2.18733 -0.00001 0.00464 0.00000 0.00464 -2.18268 D25 0.97859 0.00000 0.00371 0.00000 0.00371 0.98230 D26 -3.12302 0.00000 -0.00094 0.00000 -0.00094 -3.12397 D27 0.02357 0.00000 -0.00056 0.00000 -0.00056 0.02301 D28 -0.00671 0.00000 0.00002 0.00000 0.00002 -0.00669 D29 3.13988 0.00000 0.00041 0.00000 0.00041 3.14028 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.006335 0.001800 NO RMS Displacement 0.002225 0.001200 NO Predicted change in Energy=-6.237029D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.909692 1.486590 -0.719390 2 6 0 0.104615 0.973755 0.451452 3 6 0 0.193982 -0.580312 0.572671 4 6 0 -0.611147 -1.092596 1.743977 5 6 0 1.984055 2.267124 -0.618715 6 6 0 -1.685406 -1.873112 1.643929 7 1 0 0.571562 1.156960 -1.701449 8 1 0 0.464779 1.431001 1.381234 9 1 0 -0.952598 1.245367 0.332168 10 1 0 -0.166684 -1.037773 -0.356666 11 1 0 1.251068 -0.852257 0.691652 12 1 0 -0.272452 -0.762691 2.725789 13 1 0 2.539188 2.596610 -1.491124 14 1 0 2.347997 2.611608 0.345625 15 1 0 -2.240374 -2.202397 2.516541 16 1 0 -2.049571 -2.218252 0.679869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510636 0.000000 3 C 2.540422 1.561346 0.000000 4 C 3.877284 2.540225 1.510836 0.000000 5 C 1.331775 2.519992 3.568144 4.858509 0.000000 6 C 4.858745 3.568028 2.520124 1.331633 5.977127 7 H 1.089692 2.210564 2.886573 4.281386 2.097596 8 H 2.147943 1.096944 2.184602 2.767263 2.647093 9 H 2.152228 1.098044 2.169237 2.752429 3.251476 10 H 2.768134 2.184698 1.096822 2.147848 3.951796 11 H 2.752777 2.169417 1.097971 2.152439 3.461917 12 H 4.280886 2.886179 2.210597 1.089728 5.045524 13 H 2.117304 3.512038 4.455567 5.831015 1.085279 14 H 2.113917 2.779663 3.857419 4.942980 1.086773 15 H 5.831191 4.455503 3.512248 2.117285 6.903061 16 H 4.943786 3.857668 2.779905 2.113880 6.170499 6 7 8 9 10 6 C 0.000000 7 H 5.046464 0.000000 8 H 3.950882 3.096682 0.000000 9 H 3.461594 2.542927 1.773121 0.000000 10 H 2.647014 2.677743 3.084459 2.510952 0.000000 11 H 3.251438 3.197752 2.511382 3.063560 1.772965 12 H 2.097593 4.898761 2.676494 3.197549 3.096512 13 H 6.903200 2.447117 3.729914 4.164471 4.670919 14 H 6.169817 3.076074 2.452107 3.572215 4.487184 15 H 1.085297 6.081424 4.669942 4.279828 3.729860 16 H 1.086807 4.892144 4.486749 3.649781 2.452182 11 12 13 14 15 11 H 0.000000 12 H 2.543000 0.000000 13 H 4.280006 6.080508 0.000000 14 H 3.649842 4.890585 1.846734 0.000000 15 H 4.164525 2.447296 7.869947 6.995761 0.000000 16 H 3.572156 3.076134 6.996629 6.540479 1.846624 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.875884 -0.458592 -0.171515 2 6 0 0.549350 0.170276 -0.527678 3 6 0 -0.549346 -0.170858 0.527925 4 6 0 -1.875726 0.458578 0.171342 5 6 0 2.976845 0.219686 0.146995 6 6 0 -2.976894 -0.219100 -0.147134 7 1 0 1.891388 -1.548145 -0.163599 8 1 0 0.659114 1.259490 -0.597337 9 1 0 0.207182 -0.195130 -1.504971 10 1 0 -0.659737 -1.259902 0.597311 11 1 0 -0.207348 0.194132 1.505351 12 1 0 -1.890613 1.548177 0.163699 13 1 0 3.903379 -0.279584 0.411749 14 1 0 2.993971 1.306319 0.150379 15 1 0 -3.903285 0.280467 -0.411903 16 1 0 -2.994730 -1.305757 -0.150287 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6840852 1.3478315 1.3301098 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5905697976 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= 5708486. SCF Done: E(RB+HF-LYP) = -233.336338369 A.U. after 8 cycles Convg = 0.5006D-08 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003882 0.000013553 0.000006436 2 6 0.000029161 0.000022379 0.000046382 3 6 -0.000133656 -0.000025161 0.000054182 4 6 0.000229355 0.000069969 -0.000015766 5 6 -0.000026433 -0.000033063 -0.000015826 6 6 -0.000114767 -0.000085548 -0.000017099 7 1 -0.000010940 0.000015897 -0.000015303 8 1 -0.000017138 0.000011062 -0.000014142 9 1 -0.000016238 0.000004914 0.000001672 10 1 0.000000036 -0.000020649 -0.000068042 11 1 0.000053811 -0.000000877 0.000023443 12 1 -0.000020566 -0.000015051 0.000002262 13 1 0.000009463 0.000007102 -0.000001373 14 1 0.000009166 0.000010692 0.000008608 15 1 0.000003979 0.000011161 0.000005354 16 1 0.000000884 0.000013619 -0.000000789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229355 RMS 0.000049411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000127289 RMS 0.000024389 Search for a local minimum. Step number 21 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 8 7 9 11 10 13 12 15 14 16 17 18 20 19 21 Eigenvalues --- 0.00205 0.00230 0.00669 0.01615 0.01929 Eigenvalues --- 0.02894 0.02926 0.03247 0.04124 0.04167 Eigenvalues --- 0.04530 0.04878 0.05471 0.09071 0.09413 Eigenvalues --- 0.12747 0.12799 0.14422 0.15865 0.15964 Eigenvalues --- 0.15999 0.16003 0.16051 0.21305 0.21612 Eigenvalues --- 0.21948 0.22167 0.25984 0.29511 0.30491 Eigenvalues --- 0.31575 0.32785 0.33603 0.34031 0.34593 Eigenvalues --- 0.34749 0.35067 0.35116 0.35296 0.35337 Eigenvalues --- 0.57529 0.607391000.000001000.000001000.00000 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=-2.91502909D-07. Quartic linear search produced a step of -0.76446. Iteration 1 RMS(Cart)= 0.00126895 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85469 0.00002 0.00000 0.00007 0.00006 2.85475 R2 2.51669 -0.00001 0.00000 -0.00004 -0.00004 2.51665 R3 2.05922 0.00001 0.00000 0.00005 0.00005 2.05927 R4 2.95052 0.00004 -0.00006 0.00013 0.00007 2.95059 R5 2.07292 -0.00001 0.00001 -0.00005 -0.00004 2.07289 R6 2.07500 0.00002 0.00000 0.00008 0.00008 2.07508 R7 2.85507 -0.00007 0.00003 -0.00029 -0.00026 2.85481 R8 2.07269 0.00006 -0.00002 0.00020 0.00018 2.07287 R9 2.07487 0.00005 -0.00001 0.00022 0.00020 2.07507 R10 2.51642 0.00013 -0.00004 0.00028 0.00024 2.51666 R11 2.05929 -0.00001 0.00000 -0.00002 -0.00002 2.05927 R12 2.05088 0.00001 -0.00001 0.00005 0.00004 2.05092 R13 2.05370 0.00001 -0.00001 0.00004 0.00004 2.05374 R14 2.05092 0.00000 0.00000 -0.00001 -0.00001 2.05091 R15 2.05377 0.00000 0.00000 -0.00002 -0.00002 2.05375 A1 2.17767 0.00001 0.00001 0.00006 0.00006 2.17774 A2 2.01578 0.00001 -0.00002 0.00002 0.00001 2.01579 A3 2.08948 -0.00001 0.00001 -0.00008 -0.00007 2.08941 A4 1.94719 -0.00004 0.00005 -0.00017 -0.00012 1.94707 A5 1.91821 0.00001 -0.00002 0.00004 0.00002 1.91822 A6 1.92298 0.00001 -0.00002 -0.00009 -0.00011 1.92287 A7 1.90741 0.00002 -0.00002 0.00023 0.00021 1.90762 A8 1.88573 0.00001 0.00001 0.00009 0.00010 1.88583 A9 1.88084 -0.00001 0.00000 -0.00009 -0.00010 1.88074 A10 1.94677 0.00002 0.00002 0.00020 0.00023 1.94700 A11 1.90766 -0.00002 0.00001 -0.00002 -0.00001 1.90765 A12 1.88604 -0.00001 0.00002 -0.00015 -0.00013 1.88591 A13 1.91796 0.00002 -0.00006 0.00030 0.00024 1.91820 A14 1.92310 -0.00002 0.00000 -0.00025 -0.00025 1.92286 A15 1.88084 0.00001 0.00001 -0.00010 -0.00010 1.88074 A16 2.17779 -0.00002 0.00003 -0.00008 -0.00005 2.17774 A17 2.01553 0.00004 -0.00004 0.00026 0.00023 2.01575 A18 2.08964 -0.00002 0.00001 -0.00020 -0.00019 2.08945 A19 2.12917 0.00001 -0.00001 0.00005 0.00004 2.12921 A20 2.12118 0.00000 0.00000 0.00007 0.00007 2.12124 A21 2.03283 -0.00001 0.00001 -0.00011 -0.00010 2.03272 A22 2.12933 -0.00001 0.00001 -0.00010 -0.00010 2.12924 A23 2.12128 0.00000 0.00001 -0.00005 -0.00004 2.12124 A24 2.03256 0.00001 -0.00002 0.00015 0.00014 2.03269 D1 -2.00544 0.00001 -0.00074 -0.00159 -0.00232 -2.00777 D2 0.11318 0.00002 -0.00074 -0.00138 -0.00212 0.11106 D3 2.18324 0.00001 -0.00077 -0.00153 -0.00230 2.18093 D4 1.11224 0.00000 -0.00063 -0.00166 -0.00229 1.10995 D5 -3.05232 0.00001 -0.00063 -0.00146 -0.00208 -3.05440 D6 -0.98227 0.00001 -0.00066 -0.00161 -0.00226 -0.98453 D7 3.12366 -0.00001 0.00013 -0.00013 0.00000 3.12366 D8 -0.02300 0.00000 0.00011 0.00001 0.00012 -0.02288 D9 0.00692 0.00000 0.00001 -0.00006 -0.00004 0.00688 D10 -3.13974 0.00000 0.00000 0.00008 0.00008 -3.13966 D11 3.14139 -0.00001 -0.00004 -0.00021 -0.00025 3.14114 D12 -1.01733 0.00001 -0.00009 0.00028 0.00019 -1.01713 D13 1.02498 0.00001 -0.00006 0.00007 0.00000 1.02499 D14 1.01651 -0.00001 -0.00003 -0.00031 -0.00034 1.01617 D15 3.14098 0.00001 -0.00008 0.00019 0.00010 3.14108 D16 -1.09990 0.00001 -0.00006 -0.00003 -0.00009 -1.09999 D17 -1.02548 -0.00002 -0.00003 -0.00037 -0.00040 -1.02588 D18 1.09898 0.00001 -0.00008 0.00012 0.00005 1.09903 D19 3.14129 0.00000 -0.00005 -0.00009 -0.00014 3.14115 D20 2.00579 -0.00001 0.00084 0.00154 0.00238 2.00817 D21 -1.11241 0.00000 0.00066 0.00211 0.00277 -1.10964 D22 -0.11270 -0.00002 0.00085 0.00123 0.00208 -0.11063 D23 3.05228 0.00000 0.00067 0.00179 0.00247 3.05474 D24 -2.18268 -0.00002 0.00088 0.00132 0.00220 -2.18048 D25 0.98230 0.00000 0.00070 0.00189 0.00259 0.98489 D26 -3.12397 0.00002 -0.00018 0.00040 0.00022 -3.12375 D27 0.02301 0.00000 -0.00011 -0.00007 -0.00018 0.02283 D28 -0.00669 0.00000 0.00000 -0.00019 -0.00018 -0.00687 D29 3.14028 -0.00002 0.00008 -0.00065 -0.00058 3.13971 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003428 0.001800 NO RMS Displacement 0.001269 0.001200 NO Predicted change in Energy=-2.458011D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.910377 1.486349 -0.719177 2 6 0 0.105208 0.973987 0.451853 3 6 0 0.193039 -0.580259 0.572366 4 6 0 -0.611670 -1.092466 1.743818 5 6 0 1.984142 2.267723 -0.618893 6 6 0 -1.685285 -1.874125 1.644099 7 1 0 0.572824 1.155619 -1.701092 8 1 0 0.466101 1.430664 1.381608 9 1 0 -0.951772 1.246842 0.332974 10 1 0 -0.168338 -1.036974 -0.357175 11 1 0 1.250035 -0.853229 0.690788 12 1 0 -0.273806 -0.761413 2.725521 13 1 0 2.539361 2.596806 -1.491426 14 1 0 2.347658 2.613323 0.345232 15 1 0 -2.240126 -2.203156 2.516884 16 1 0 -2.049044 -2.220066 0.680185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510670 0.000000 3 C 2.540379 1.561383 0.000000 4 C 3.877275 2.540338 1.510699 0.000000 5 C 1.331756 2.520048 3.569055 4.859168 0.000000 6 C 4.859560 3.569182 2.520080 1.331760 5.978356 7 H 1.089716 2.210617 2.885502 4.280692 2.097558 8 H 2.147971 1.096924 2.184776 2.767484 2.647097 9 H 2.152205 1.098085 2.169377 2.752910 3.250822 10 H 2.768001 2.184792 1.096917 2.147974 3.952555 11 H 2.752633 2.169432 1.098079 2.152220 3.463310 12 H 4.280265 2.885279 2.210620 1.089720 5.045702 13 H 2.117326 3.512118 4.456255 5.831511 1.085300 14 H 2.113957 2.779815 3.859137 4.944344 1.086794 15 H 5.831827 4.456364 3.512155 2.117341 6.904078 16 H 4.945089 3.859393 2.779843 2.113963 6.172070 6 7 8 9 10 6 C 0.000000 7 H 5.046654 0.000000 8 H 3.952088 3.096786 0.000000 9 H 3.463745 2.543647 1.773073 0.000000 10 H 2.647083 2.676360 3.084658 2.511153 0.000000 11 H 3.250713 3.196119 2.511563 3.063704 1.773067 12 H 2.097588 4.897622 2.675587 3.196406 3.096784 13 H 6.904229 2.447089 3.729962 4.163994 4.671457 14 H 6.171619 3.076098 2.452145 3.571227 4.488683 15 H 1.085294 6.081561 4.670884 4.281566 3.729946 16 H 1.086796 4.892844 4.488405 3.652946 2.452117 11 12 13 14 15 11 H 0.000000 12 H 2.543750 0.000000 13 H 4.281023 6.080640 0.000000 14 H 3.652556 4.891492 1.846710 0.000000 15 H 4.163911 2.447155 7.870812 6.997307 0.000000 16 H 3.571033 3.076124 6.997972 6.542540 1.846690 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.875980 -0.457887 0.172340 2 6 0 -0.549730 0.172619 0.526807 3 6 0 0.549713 -0.173153 -0.526561 4 6 0 1.875786 0.457926 -0.172326 5 6 0 -2.977437 0.218903 -0.147539 6 6 0 2.977611 -0.218398 0.147287 7 1 0 -1.890844 -1.547489 0.166984 8 1 0 -0.659633 1.262083 0.591841 9 1 0 -0.208387 -0.188609 1.505985 10 1 0 0.660006 -1.262593 -0.591237 11 1 0 0.208240 0.187634 -1.505849 12 1 0 1.890156 1.547539 -0.167013 13 1 0 -3.903722 -0.281575 -0.410966 14 1 0 -2.995327 1.305533 -0.153582 15 1 0 3.903762 0.282442 0.410471 16 1 0 2.995970 -1.305023 0.153311 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6968926 1.3474501 1.3296593 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5813570998 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= 5708486. SCF Done: E(RB+HF-LYP) = -233.336338511 A.U. after 13 cycles Convg = 0.1270D-08 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009021 0.000003309 0.000003235 2 6 -0.000002637 0.000007718 -0.000000616 3 6 -0.000011975 -0.000010634 0.000011538 4 6 0.000014941 -0.000009698 -0.000013955 5 6 0.000014932 -0.000015466 -0.000005984 6 6 -0.000010046 0.000018116 0.000000886 7 1 -0.000018410 0.000022735 0.000000343 8 1 -0.000004120 0.000003872 -0.000004015 9 1 -0.000004127 -0.000014342 0.000001403 10 1 0.000007307 -0.000004305 -0.000001408 11 1 0.000008301 0.000019128 0.000003712 12 1 0.000014505 -0.000024597 -0.000001333 13 1 -0.000005550 0.000003682 0.000004490 14 1 -0.000000677 0.000001914 0.000000301 15 1 0.000004663 -0.000002269 0.000001112 16 1 0.000001913 0.000000838 0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024597 RMS 0.000009756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020006 RMS 0.000006777 Search for a local minimum. Step number 22 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 8 7 9 11 10 13 12 15 14 16 17 18 20 19 21 22 Trust test= 5.78D-01 RLast= 8.16D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00205 0.00232 0.00670 0.01617 0.01931 Eigenvalues --- 0.02892 0.02930 0.03248 0.04112 0.04169 Eigenvalues --- 0.04573 0.04887 0.05469 0.09026 0.09383 Eigenvalues --- 0.12775 0.12808 0.14167 0.15794 0.15963 Eigenvalues --- 0.15999 0.16004 0.16055 0.20978 0.21651 Eigenvalues --- 0.21960 0.22212 0.26148 0.29139 0.30506 Eigenvalues --- 0.31585 0.32831 0.33603 0.34033 0.34595 Eigenvalues --- 0.34745 0.35065 0.35125 0.35302 0.35511 Eigenvalues --- 0.57594 0.613811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.43457023D-08. Quartic linear search produced a step of -0.17942. Iteration 1 RMS(Cart)= 0.00077923 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85475 0.00000 -0.00001 0.00001 -0.00001 2.85475 R2 2.51665 0.00000 0.00001 0.00000 0.00001 2.51666 R3 2.05927 0.00000 -0.00001 0.00000 0.00000 2.05926 R4 2.95059 0.00000 -0.00001 0.00007 0.00006 2.95065 R5 2.07289 -0.00001 0.00001 -0.00003 -0.00002 2.07287 R6 2.07508 0.00000 -0.00001 0.00000 -0.00001 2.07507 R7 2.85481 -0.00001 0.00005 -0.00010 -0.00006 2.85475 R8 2.07287 0.00000 -0.00003 0.00003 0.00000 2.07287 R9 2.07507 0.00000 -0.00004 0.00004 0.00001 2.07508 R10 2.51666 -0.00001 -0.00004 0.00004 0.00000 2.51666 R11 2.05927 0.00000 0.00000 -0.00002 -0.00001 2.05926 R12 2.05092 0.00000 -0.00001 -0.00001 -0.00001 2.05091 R13 2.05374 0.00000 -0.00001 0.00001 0.00000 2.05375 R14 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R15 2.05375 0.00000 0.00000 -0.00001 0.00000 2.05374 A1 2.17774 0.00000 -0.00001 0.00000 -0.00001 2.17773 A2 2.01579 0.00000 0.00000 0.00002 0.00001 2.01581 A3 2.08941 0.00000 0.00001 -0.00002 -0.00001 2.08941 A4 1.94707 -0.00001 0.00002 -0.00011 -0.00009 1.94698 A5 1.91822 0.00000 0.00000 0.00004 0.00004 1.91826 A6 1.92287 0.00000 0.00002 0.00005 0.00007 1.92293 A7 1.90762 0.00000 -0.00004 0.00003 -0.00001 1.90761 A8 1.88583 0.00000 -0.00002 -0.00001 -0.00003 1.88580 A9 1.88074 0.00000 0.00002 0.00001 0.00003 1.88077 A10 1.94700 0.00000 -0.00004 0.00001 -0.00003 1.94697 A11 1.90765 0.00000 0.00000 -0.00004 -0.00004 1.90761 A12 1.88591 -0.00001 0.00002 -0.00012 -0.00010 1.88581 A13 1.91820 0.00000 -0.00004 0.00012 0.00008 1.91828 A14 1.92286 0.00000 0.00004 0.00002 0.00007 1.92292 A15 1.88074 0.00000 0.00002 0.00000 0.00002 1.88076 A16 2.17774 0.00000 0.00001 -0.00002 -0.00002 2.17773 A17 2.01575 0.00000 -0.00004 0.00009 0.00005 2.01580 A18 2.08945 0.00000 0.00003 -0.00007 -0.00004 2.08941 A19 2.12921 0.00000 -0.00001 0.00003 0.00002 2.12923 A20 2.12124 0.00000 -0.00001 0.00001 0.00000 2.12124 A21 2.03272 0.00000 0.00002 -0.00004 -0.00002 2.03270 A22 2.12924 0.00000 0.00002 -0.00002 -0.00001 2.12923 A23 2.12124 0.00000 0.00001 -0.00003 -0.00002 2.12122 A24 2.03269 0.00000 -0.00002 0.00005 0.00003 2.03272 D1 -2.00777 0.00002 0.00042 0.00093 0.00135 -2.00642 D2 0.11106 0.00001 0.00038 0.00092 0.00130 0.11236 D3 2.18093 0.00002 0.00041 0.00098 0.00140 2.18233 D4 1.10995 0.00001 0.00041 0.00074 0.00115 1.11110 D5 -3.05440 0.00001 0.00037 0.00072 0.00110 -3.05331 D6 -0.98453 0.00002 0.00041 0.00079 0.00120 -0.98334 D7 3.12366 0.00000 0.00000 -0.00019 -0.00019 3.12347 D8 -0.02288 0.00000 -0.00002 -0.00021 -0.00023 -0.02311 D9 0.00688 0.00000 0.00001 0.00001 0.00002 0.00689 D10 -3.13966 0.00000 -0.00001 -0.00001 -0.00003 -3.13969 D11 3.14114 0.00000 0.00004 0.00026 0.00030 3.14145 D12 -1.01713 0.00000 -0.00003 0.00039 0.00036 -1.01678 D13 1.02499 0.00000 0.00000 0.00031 0.00031 1.02529 D14 1.01617 0.00000 0.00006 0.00027 0.00033 1.01650 D15 3.14108 0.00000 -0.00002 0.00040 0.00038 3.14146 D16 -1.09999 0.00000 0.00002 0.00031 0.00033 -1.09966 D17 -1.02588 0.00000 0.00007 0.00024 0.00031 -1.02557 D18 1.09903 0.00000 -0.00001 0.00037 0.00036 1.09940 D19 3.14115 0.00000 0.00003 0.00029 0.00031 3.14146 D20 2.00817 -0.00002 -0.00043 -0.00110 -0.00153 2.00665 D21 -1.10964 -0.00001 -0.00050 -0.00064 -0.00114 -1.11078 D22 -0.11063 -0.00001 -0.00037 -0.00114 -0.00151 -0.11214 D23 3.05474 -0.00001 -0.00044 -0.00068 -0.00113 3.05362 D24 -2.18048 -0.00002 -0.00039 -0.00123 -0.00162 -2.18211 D25 0.98489 -0.00002 -0.00046 -0.00077 -0.00124 0.98365 D26 -3.12375 0.00000 -0.00004 0.00035 0.00031 -3.12344 D27 0.02283 0.00000 0.00003 0.00024 0.00027 0.02310 D28 -0.00687 0.00000 0.00003 -0.00012 -0.00009 -0.00696 D29 3.13971 0.00000 0.00010 -0.00023 -0.00012 3.13958 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002316 0.001800 NO RMS Displacement 0.000779 0.001200 YES Predicted change in Energy=-2.124218D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.909839 1.486473 -0.719214 2 6 0 0.104857 0.973970 0.451879 3 6 0 0.193596 -0.580235 0.572672 4 6 0 -0.611229 -1.092702 1.743892 5 6 0 1.984040 2.267257 -0.618954 6 6 0 -1.685314 -1.873668 1.643812 7 1 0 0.571874 1.156230 -1.701149 8 1 0 0.465437 1.431007 1.381566 9 1 0 -0.952281 1.246150 0.332889 10 1 0 -0.167112 -1.037279 -0.356967 11 1 0 1.250746 -0.852436 0.691526 12 1 0 -0.273296 -0.762195 2.725748 13 1 0 2.539216 2.596343 -1.491503 14 1 0 2.347959 2.612385 0.345191 15 1 0 -2.240394 -2.202702 2.516443 16 1 0 -2.049237 -2.218971 0.679733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510667 0.000000 3 C 2.540326 1.561416 0.000000 4 C 3.877200 2.540316 1.510669 0.000000 5 C 1.331759 2.520040 3.568455 4.858784 0.000000 6 C 4.858936 3.568537 2.520042 1.331760 5.977585 7 H 1.089715 2.210623 2.885944 4.280857 2.097555 8 H 2.147987 1.096914 2.184789 2.767597 2.647178 9 H 2.152247 1.098080 2.169381 2.752721 3.251252 10 H 2.767737 2.184793 1.096918 2.148004 3.951715 11 H 2.752617 2.169390 1.098083 2.152244 3.462306 12 H 4.280664 2.885784 2.210618 1.089713 5.045808 13 H 2.117336 3.512113 4.455716 5.831135 1.085293 14 H 2.113959 2.779801 3.858219 4.943766 1.086796 15 H 5.831248 4.455768 3.512115 2.117337 6.903411 16 H 4.944037 3.858356 2.779787 2.113950 6.170911 6 7 8 9 10 6 C 0.000000 7 H 5.046182 0.000000 8 H 3.951630 3.096767 0.000000 9 H 3.462531 2.543314 1.773082 0.000000 10 H 2.647187 2.676641 3.084648 2.511262 0.000000 11 H 3.251186 3.196952 2.511370 3.063660 1.773084 12 H 2.097558 4.898172 2.676320 3.196912 3.096785 13 H 6.903467 2.447103 3.730026 4.164370 4.670610 14 H 6.170768 3.076097 2.452267 3.571880 4.487611 15 H 1.085294 6.081066 4.670472 4.280388 3.730040 16 H 1.086795 4.891912 4.487594 3.651120 2.452251 11 12 13 14 15 11 H 0.000000 12 H 2.543405 0.000000 13 H 4.280170 6.080725 0.000000 14 H 3.650864 4.891403 1.846694 0.000000 15 H 4.164324 2.447108 7.870142 6.996598 0.000000 16 H 3.571756 3.076091 6.996815 6.541349 1.846703 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.875823 -0.458263 0.171989 2 6 0 -0.549509 0.171569 0.527400 3 6 0 0.549498 -0.171733 -0.527279 4 6 0 1.875755 0.458275 -0.171957 5 6 0 -2.977077 0.219129 -0.147324 6 6 0 2.977154 -0.218975 0.147161 7 1 0 -1.890875 -1.547853 0.165211 8 1 0 -0.659457 1.260866 0.594948 9 1 0 -0.207668 -0.191875 1.505578 10 1 0 0.659543 -1.261030 -0.594729 11 1 0 0.207604 0.191588 -1.505487 12 1 0 1.890605 1.547865 -0.164991 13 1 0 -3.903381 -0.280824 -0.411651 14 1 0 -2.994786 1.305771 -0.151936 15 1 0 3.903404 0.281099 0.411451 16 1 0 2.995017 -1.305614 0.151667 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6882104 1.3477020 1.3299576 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5865062719 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= 5708486. SCF Done: E(RB+HF-LYP) = -233.336338506 A.U. after 7 cycles Convg = 0.3988D-08 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002941 0.000002787 0.000002574 2 6 -0.000008764 0.000004392 -0.000004141 3 6 0.000010703 -0.000006123 0.000003592 4 6 -0.000003410 0.000001697 -0.000007393 5 6 0.000008308 -0.000011543 0.000001164 6 6 -0.000007407 0.000013953 -0.000000161 7 1 -0.000017407 0.000020094 0.000000779 8 1 -0.000002624 0.000004627 0.000000675 9 1 -0.000001589 -0.000010393 0.000000699 10 1 0.000003793 -0.000004862 0.000002432 11 1 0.000001084 0.000012365 -0.000000029 12 1 0.000020681 -0.000023879 0.000000663 13 1 -0.000004896 0.000004771 -0.000000993 14 1 -0.000000809 -0.000000088 0.000000144 15 1 0.000004869 -0.000005204 -0.000000118 16 1 0.000000410 -0.000002595 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023879 RMS 0.000007870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013874 RMS 0.000005141 Search for a local minimum. Step number 23 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 8 7 9 11 10 13 12 15 14 16 17 18 20 19 21 23 22 Trust test=-2.51D-02 RLast= 4.70D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00201 0.00237 0.00670 0.01620 0.01933 Eigenvalues --- 0.02891 0.02935 0.03250 0.04114 0.04165 Eigenvalues --- 0.04577 0.04907 0.05457 0.08934 0.09225 Eigenvalues --- 0.12768 0.12825 0.14029 0.15763 0.15962 Eigenvalues --- 0.16000 0.16008 0.16057 0.20750 0.21694 Eigenvalues --- 0.21970 0.22235 0.26267 0.28973 0.30524 Eigenvalues --- 0.31577 0.32956 0.33609 0.33920 0.34592 Eigenvalues --- 0.34684 0.35067 0.35107 0.35289 0.35492 Eigenvalues --- 0.57613 0.616921000.000001000.000001000.00000 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=-2.39900060D-08. Quartic linear search produced a step of -0.77609. Iteration 1 RMS(Cart)= 0.00098011 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85475 0.00000 0.00000 0.00000 0.00000 2.85475 R2 2.51666 0.00000 0.00000 0.00000 0.00000 2.51666 R3 2.05926 0.00000 0.00000 0.00000 0.00000 2.05926 R4 2.95065 0.00000 -0.00005 0.00003 -0.00002 2.95063 R5 2.07287 0.00000 0.00001 -0.00001 0.00000 2.07287 R6 2.07507 0.00000 0.00001 0.00000 0.00001 2.07508 R7 2.85475 0.00000 0.00004 -0.00004 0.00001 2.85476 R8 2.07287 0.00000 0.00000 -0.00001 -0.00001 2.07287 R9 2.07508 0.00000 -0.00001 0.00001 0.00000 2.07508 R10 2.51666 0.00000 0.00000 0.00000 0.00000 2.51666 R11 2.05926 0.00000 0.00001 -0.00001 0.00000 2.05926 R12 2.05091 0.00000 0.00001 -0.00001 0.00000 2.05090 R13 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 R14 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R15 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 A1 2.17773 0.00000 0.00001 0.00000 0.00001 2.17774 A2 2.01581 0.00000 -0.00001 0.00000 -0.00001 2.01579 A3 2.08941 0.00000 0.00001 0.00000 0.00000 2.08941 A4 1.94698 0.00000 0.00007 -0.00004 0.00003 1.94702 A5 1.91826 0.00000 -0.00003 0.00000 -0.00002 1.91824 A6 1.92293 0.00000 -0.00005 0.00003 -0.00002 1.92292 A7 1.90761 0.00000 0.00001 -0.00002 -0.00001 1.90760 A8 1.88580 0.00000 0.00002 0.00000 0.00002 1.88582 A9 1.88077 0.00000 -0.00002 0.00002 -0.00001 1.88076 A10 1.94697 0.00000 0.00002 0.00001 0.00003 1.94700 A11 1.90761 0.00000 0.00003 -0.00003 0.00000 1.90761 A12 1.88581 0.00000 0.00008 -0.00004 0.00003 1.88585 A13 1.91828 0.00000 -0.00006 0.00000 -0.00006 1.91822 A14 1.92292 0.00000 -0.00005 0.00003 -0.00002 1.92290 A15 1.88076 0.00000 -0.00002 0.00003 0.00001 1.88078 A16 2.17773 0.00000 0.00001 0.00000 0.00002 2.17774 A17 2.01580 0.00000 -0.00004 0.00002 -0.00002 2.01578 A18 2.08941 0.00000 0.00003 -0.00002 0.00001 2.08942 A19 2.12923 0.00000 -0.00002 0.00001 0.00000 2.12923 A20 2.12124 0.00000 0.00000 -0.00001 0.00000 2.12124 A21 2.03270 0.00000 0.00001 -0.00001 0.00001 2.03271 A22 2.12923 0.00000 0.00000 0.00000 0.00000 2.12924 A23 2.12122 0.00000 0.00002 -0.00001 0.00001 2.12123 A24 2.03272 0.00000 -0.00002 0.00001 -0.00001 2.03271 D1 -2.00642 0.00001 -0.00104 0.00025 -0.00079 -2.00721 D2 0.11236 0.00001 -0.00101 0.00021 -0.00079 0.11156 D3 2.18233 0.00001 -0.00108 0.00026 -0.00083 2.18151 D4 1.11110 0.00001 -0.00089 0.00026 -0.00063 1.11047 D5 -3.05331 0.00001 -0.00085 0.00022 -0.00063 -3.05394 D6 -0.98334 0.00001 -0.00093 0.00027 -0.00066 -0.98400 D7 3.12347 0.00000 0.00015 0.00000 0.00015 3.12361 D8 -0.02311 0.00000 0.00018 -0.00002 0.00016 -0.02295 D9 0.00689 0.00000 -0.00001 -0.00001 -0.00002 0.00687 D10 -3.13969 0.00000 0.00002 -0.00002 0.00000 -3.13969 D11 3.14145 0.00000 -0.00024 -0.00100 -0.00123 3.14021 D12 -1.01678 0.00000 -0.00028 -0.00101 -0.00129 -1.01806 D13 1.02529 0.00000 -0.00024 -0.00102 -0.00125 1.02404 D14 1.01650 0.00000 -0.00025 -0.00097 -0.00122 1.01528 D15 3.14146 0.00000 -0.00029 -0.00098 -0.00128 3.14018 D16 -1.09966 0.00000 -0.00025 -0.00099 -0.00124 -1.10090 D17 -1.02557 0.00000 -0.00024 -0.00098 -0.00122 -1.02679 D18 1.09940 0.00000 -0.00028 -0.00099 -0.00128 1.09812 D19 3.14146 0.00000 -0.00024 -0.00100 -0.00124 3.14022 D20 2.00665 -0.00001 0.00118 -0.00019 0.00099 2.00764 D21 -1.11078 -0.00001 0.00089 -0.00025 0.00064 -1.11015 D22 -0.11214 -0.00001 0.00117 -0.00016 0.00101 -0.11112 D23 3.05362 -0.00001 0.00087 -0.00021 0.00066 3.05428 D24 -2.18211 -0.00001 0.00126 -0.00022 0.00104 -2.18106 D25 0.98365 -0.00001 0.00096 -0.00027 0.00069 0.98434 D26 -3.12344 0.00000 -0.00024 -0.00001 -0.00025 -3.12369 D27 0.02310 0.00000 -0.00021 -0.00003 -0.00024 0.02286 D28 -0.00696 0.00000 0.00007 0.00005 0.00012 -0.00684 D29 3.13958 0.00000 0.00010 0.00003 0.00013 3.13971 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003061 0.001800 NO RMS Displacement 0.000980 0.001200 YES Predicted change in Energy=-1.422821D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.910422 1.486402 -0.719246 2 6 0 0.104709 0.973962 0.451372 3 6 0 0.192897 -0.580275 0.572017 4 6 0 -0.611273 -1.092516 1.743791 5 6 0 1.984300 2.267553 -0.618394 6 6 0 -1.685107 -1.873929 1.644514 7 1 0 0.573205 1.155906 -1.701354 8 1 0 0.464986 1.430762 1.381294 9 1 0 -0.952282 1.246514 0.331903 10 1 0 -0.168732 -1.037117 -0.357359 11 1 0 1.250015 -0.852956 0.690065 12 1 0 -0.272848 -0.761706 2.725377 13 1 0 2.539947 2.596681 -1.490627 14 1 0 2.347470 2.612938 0.345940 15 1 0 -2.239573 -2.202955 2.517538 16 1 0 -2.049432 -2.219639 0.680733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510667 0.000000 3 C 2.540346 1.561405 0.000000 4 C 3.877232 2.540336 1.510673 0.000000 5 C 1.331759 2.520048 3.568800 4.858702 0.000000 6 C 4.859625 3.568965 2.520057 1.331759 5.978058 7 H 1.089715 2.210616 2.885685 4.281053 2.097558 8 H 2.147971 1.096915 2.184773 2.767069 2.647128 9 H 2.152238 1.098084 2.169388 2.753320 3.251016 10 H 2.768336 2.184778 1.096913 2.147962 3.952788 11 H 2.752103 2.169407 1.098084 2.152236 3.462487 12 H 4.280134 2.885514 2.210610 1.089714 5.044991 13 H 2.117334 3.512117 4.456030 5.831109 1.085292 14 H 2.113956 2.779809 3.858744 4.943535 1.086795 15 H 5.831860 4.456175 3.512129 2.117338 6.903667 16 H 4.945242 3.859018 2.779815 2.113954 6.172003 6 7 8 9 10 6 C 0.000000 7 H 5.047248 0.000000 8 H 3.951351 3.096769 0.000000 9 H 3.463689 2.543513 1.773082 0.000000 10 H 2.647100 2.676966 3.084630 2.510777 0.000000 11 H 3.250892 3.195697 2.511859 3.063684 1.773092 12 H 2.097565 4.897856 2.675421 3.197388 3.096765 13 H 6.904097 2.447103 3.729982 4.164161 4.671802 14 H 6.170895 3.076096 2.452191 3.571509 4.488742 15 H 1.085294 6.082164 4.670074 4.281699 3.729959 16 H 1.086795 4.893554 4.487596 3.652347 2.452147 11 12 13 14 15 11 H 0.000000 12 H 2.543607 0.000000 13 H 4.280110 6.079907 0.000000 14 H 3.651746 4.890400 1.846697 0.000000 15 H 4.164058 2.447121 7.870560 6.996401 0.000000 16 H 3.571311 3.076100 6.998153 6.542067 1.846696 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.876075 -0.458006 0.172014 2 6 0 -0.549634 0.171633 0.527293 3 6 0 0.549650 -0.173135 -0.526602 4 6 0 1.875607 0.458096 -0.172317 5 6 0 -2.977171 0.219526 -0.147548 6 6 0 2.977561 -0.218095 0.147129 7 1 0 -1.891402 -1.547595 0.165717 8 1 0 -0.659182 1.261041 0.593709 9 1 0 -0.208335 -0.190965 1.505979 10 1 0 0.660219 -1.262502 -0.591978 11 1 0 0.207742 0.188192 -1.505546 12 1 0 1.889811 1.547704 -0.166775 13 1 0 -3.903607 -0.280310 -0.411630 14 1 0 -2.994600 1.306170 -0.152633 15 1 0 3.903620 0.282862 0.410415 16 1 0 2.996105 -1.304716 0.152924 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6936280 1.3475487 1.3297760 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5835427823 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= 5708486. SCF Done: E(RB+HF-LYP) = -233.336338492 A.U. after 7 cycles Convg = 0.7689D-08 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012590 0.000008972 -0.000001952 2 6 -0.000001545 -0.000000291 -0.000002142 3 6 -0.000001948 -0.000000538 0.000002912 4 6 0.000007749 -0.000013852 -0.000007779 5 6 0.000008536 -0.000016007 0.000001697 6 6 -0.000011406 0.000017948 -0.000000195 7 1 -0.000016891 0.000021076 -0.000000588 8 1 -0.000000635 0.000006814 -0.000000257 9 1 -0.000001504 -0.000011639 0.000005009 10 1 0.000011153 -0.000007343 -0.000003409 11 1 0.000001697 0.000014448 0.000006854 12 1 0.000016729 -0.000020315 0.000000370 13 1 -0.000003476 0.000003473 -0.000000917 14 1 -0.000000954 0.000001511 0.000000243 15 1 0.000004630 -0.000003480 0.000000347 16 1 0.000000455 -0.000000775 -0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021076 RMS 0.000008542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016988 RMS 0.000005914 Search for a local minimum. Step number 24 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 11 10 13 12 15 14 16 17 18 20 19 21 23 24 22 Trust test=-1.32D-01 RLast= 3.31D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00205 0.00275 0.00671 0.01623 0.01932 Eigenvalues --- 0.02889 0.02941 0.03248 0.04111 0.04186 Eigenvalues --- 0.04573 0.04925 0.05455 0.08786 0.09144 Eigenvalues --- 0.12756 0.12795 0.13964 0.15735 0.15953 Eigenvalues --- 0.16003 0.16008 0.16062 0.20605 0.21760 Eigenvalues --- 0.21971 0.22211 0.26197 0.28776 0.30549 Eigenvalues --- 0.31580 0.33072 0.33669 0.33912 0.34592 Eigenvalues --- 0.34710 0.35068 0.35114 0.35286 0.35492 Eigenvalues --- 0.57638 0.618271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.02397248D-07. Quartic linear search produced a step of -0.81675. Iteration 1 RMS(Cart)= 0.00376915 RMS(Int)= 0.00000406 Iteration 2 RMS(Cart)= 0.00000818 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85475 0.00000 0.00000 -0.00003 -0.00003 2.85472 R2 2.51666 0.00000 -0.00001 0.00001 0.00000 2.51666 R3 2.05926 0.00000 0.00000 -0.00001 -0.00001 2.05925 R4 2.95063 0.00000 -0.00003 0.00024 0.00021 2.95083 R5 2.07287 0.00000 0.00001 -0.00002 -0.00001 2.07286 R6 2.07508 0.00000 0.00000 -0.00006 -0.00006 2.07502 R7 2.85476 0.00000 0.00004 -0.00011 -0.00007 2.85469 R8 2.07287 0.00000 0.00001 -0.00001 -0.00001 2.07286 R9 2.07508 0.00000 -0.00001 -0.00005 -0.00006 2.07502 R10 2.51666 0.00000 0.00000 0.00001 0.00001 2.51667 R11 2.05926 0.00000 0.00001 -0.00001 0.00000 2.05926 R12 2.05090 0.00000 0.00001 0.00000 0.00001 2.05092 R13 2.05375 0.00000 0.00000 0.00001 0.00001 2.05375 R14 2.05091 0.00000 0.00000 0.00000 0.00000 2.05090 R15 2.05374 0.00000 0.00000 0.00001 0.00001 2.05375 A1 2.17774 0.00000 0.00000 -0.00007 -0.00007 2.17767 A2 2.01579 0.00000 0.00000 0.00005 0.00005 2.01584 A3 2.08941 0.00000 0.00000 0.00001 0.00001 2.08942 A4 1.94702 0.00000 0.00005 -0.00028 -0.00023 1.94679 A5 1.91824 0.00000 -0.00001 0.00012 0.00011 1.91835 A6 1.92292 0.00000 -0.00004 0.00021 0.00017 1.92308 A7 1.90760 0.00000 0.00002 -0.00007 -0.00005 1.90755 A8 1.88582 0.00000 0.00001 -0.00008 -0.00007 1.88575 A9 1.88076 0.00000 -0.00002 0.00011 0.00009 1.88085 A10 1.94700 0.00000 0.00000 -0.00016 -0.00016 1.94684 A11 1.90761 0.00000 0.00003 -0.00010 -0.00007 1.90755 A12 1.88585 0.00000 0.00005 -0.00018 -0.00013 1.88572 A13 1.91822 0.00000 -0.00002 0.00015 0.00014 1.91836 A14 1.92290 0.00000 -0.00004 0.00021 0.00017 1.92308 A15 1.88078 0.00000 -0.00003 0.00007 0.00004 1.88082 A16 2.17774 0.00000 0.00000 -0.00007 -0.00007 2.17768 A17 2.01578 0.00000 -0.00002 0.00010 0.00008 2.01585 A18 2.08942 0.00000 0.00002 -0.00004 -0.00002 2.08940 A19 2.12923 0.00000 -0.00002 0.00004 0.00002 2.12925 A20 2.12124 0.00000 0.00001 -0.00002 -0.00002 2.12122 A21 2.03271 0.00000 0.00001 -0.00002 -0.00001 2.03270 A22 2.12924 0.00000 0.00000 0.00000 0.00001 2.12924 A23 2.12123 0.00000 0.00001 -0.00002 -0.00001 2.12122 A24 2.03271 0.00000 -0.00001 0.00002 0.00001 2.03271 D1 -2.00721 0.00001 -0.00045 0.00526 0.00481 -2.00240 D2 0.11156 0.00001 -0.00041 0.00507 0.00466 0.11622 D3 2.18151 0.00001 -0.00047 0.00540 0.00494 2.18644 D4 1.11047 0.00001 -0.00042 0.00480 0.00438 1.11485 D5 -3.05394 0.00001 -0.00038 0.00461 0.00423 -3.04971 D6 -0.98400 0.00001 -0.00044 0.00495 0.00451 -0.97949 D7 3.12361 0.00000 0.00003 -0.00049 -0.00046 3.12316 D8 -0.02295 0.00000 0.00006 -0.00061 -0.00055 -0.02350 D9 0.00687 0.00000 0.00000 -0.00002 -0.00002 0.00686 D10 -3.13969 0.00000 0.00002 -0.00014 -0.00011 -3.13980 D11 3.14021 0.00000 0.00076 0.00306 0.00382 -3.13915 D12 -1.01806 0.00000 0.00076 0.00309 0.00385 -1.01422 D13 1.02404 0.00000 0.00077 0.00302 0.00379 1.02783 D14 1.01528 0.00000 0.00073 0.00315 0.00388 1.01915 D15 3.14018 0.00000 0.00073 0.00317 0.00390 -3.13910 D16 -1.10090 0.00000 0.00075 0.00310 0.00384 -1.09706 D17 -1.02679 0.00000 0.00074 0.00310 0.00384 -1.02295 D18 1.09812 0.00000 0.00074 0.00312 0.00387 1.10198 D19 3.14022 0.00000 0.00076 0.00305 0.00381 -3.13915 D20 2.00764 -0.00002 0.00044 -0.00565 -0.00521 2.00242 D21 -1.11015 -0.00001 0.00041 -0.00505 -0.00464 -1.11478 D22 -0.11112 -0.00001 0.00040 -0.00552 -0.00512 -0.11624 D23 3.05428 -0.00001 0.00038 -0.00492 -0.00454 3.04974 D24 -2.18106 -0.00002 0.00047 -0.00584 -0.00536 -2.18643 D25 0.98434 -0.00001 0.00045 -0.00523 -0.00478 0.97955 D26 -3.12369 0.00000 -0.00005 0.00065 0.00060 -3.12309 D27 0.02286 0.00000 -0.00003 0.00072 0.00069 0.02355 D28 -0.00684 0.00000 -0.00002 0.00002 0.00000 -0.00684 D29 3.13971 0.00000 0.00000 0.00010 0.00009 3.13980 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.012283 0.001800 NO RMS Displacement 0.003771 0.001200 NO Predicted change in Energy=-4.501485D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.907936 1.486836 -0.719308 2 6 0 0.104360 0.974053 0.452608 3 6 0 0.195762 -0.580019 0.574394 4 6 0 -0.610535 -1.093194 1.744250 5 6 0 1.983538 2.265807 -0.619968 6 6 0 -1.685709 -1.872408 1.642159 7 1 0 0.567800 1.158231 -1.701037 8 1 0 0.464747 1.432246 1.381798 9 1 0 -0.953284 1.244332 0.334041 10 1 0 -0.162232 -1.038142 -0.355753 11 1 0 1.253176 -0.850079 0.695487 12 1 0 -0.272903 -0.764647 2.726865 13 1 0 2.537811 2.594986 -1.493063 14 1 0 2.349538 2.609348 0.343959 15 1 0 -2.242048 -2.201813 2.513845 16 1 0 -2.049255 -2.215910 0.677289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510651 0.000000 3 C 2.540225 1.561514 0.000000 4 C 3.877038 2.540261 1.510637 0.000000 5 C 1.331760 2.519992 3.566703 4.858151 0.000000 6 C 4.856752 3.566752 2.519984 1.331764 5.975401 7 H 1.089709 2.210630 2.887475 4.281049 2.097558 8 H 2.148033 1.096911 2.184826 2.768655 2.647380 9 H 2.152322 1.098053 2.169408 2.751398 3.252456 10 H 2.766396 2.184823 1.096909 2.148026 3.948446 11 H 2.753545 2.169384 1.098053 2.152307 3.460145 12 H 4.282484 2.887499 2.210626 1.089712 5.047423 13 H 2.117354 3.512085 4.454238 5.830519 1.085298 14 H 2.113951 2.779715 3.855375 4.942840 1.086799 15 H 5.829391 4.454262 3.512065 2.117344 6.901883 16 H 4.940221 3.855438 2.779717 2.113956 6.167015 6 7 8 9 10 6 C 0.000000 7 H 5.043811 0.000000 8 H 3.951327 3.096704 0.000000 9 H 3.458567 2.542174 1.773110 0.000000 10 H 2.647382 2.677086 3.084641 2.512223 0.000000 11 H 3.252443 3.200996 2.510310 3.063603 1.773092 12 H 2.097556 4.900057 2.679492 3.197581 3.096705 13 H 6.901112 2.447134 3.730199 4.165372 4.667262 14 H 6.168847 3.076092 2.452574 3.573794 4.483612 15 H 1.085291 6.078681 4.670616 4.276490 3.730195 16 H 1.086800 4.887763 4.486154 3.645853 2.452583 11 12 13 14 15 11 H 0.000000 12 H 2.542187 0.000000 13 H 4.278846 6.082356 0.000000 14 H 3.645987 4.892779 1.846701 0.000000 15 H 4.165356 2.447111 7.868395 6.995594 0.000000 16 H 3.573775 3.076094 6.992590 6.537859 1.846702 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.875173 0.459487 -0.171062 2 6 0 -0.548949 -0.169156 -0.528842 3 6 0 0.548828 0.166468 0.529727 4 6 0 1.875924 -0.459322 0.170242 5 6 0 -2.976222 -0.219018 0.146595 6 6 0 2.975687 0.221576 -0.146763 7 1 0 -1.890283 1.549042 -0.160734 8 1 0 -0.659622 -1.257911 -0.603525 9 1 0 -0.205333 0.200347 -1.504093 10 1 0 0.657701 1.255275 0.606254 11 1 0 0.206306 -0.205285 1.504508 12 1 0 1.892857 -1.548834 0.157981 13 1 0 -3.902434 0.279991 0.413046 14 1 0 -2.993865 -1.305673 0.147571 15 1 0 3.902579 -0.275427 -0.414565 16 1 0 2.991523 1.308260 -0.145829 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6631073 1.3484033 1.3307860 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5996631807 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= 5708486. SCF Done: E(RB+HF-LYP) = -233.336338157 A.U. after 13 cycles Convg = 0.2159D-08 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002068 0.000010927 0.000004749 2 6 0.000001737 -0.000010160 0.000003911 3 6 0.000001536 0.000010719 -0.000004534 4 6 0.000006784 -0.000008458 0.000013550 5 6 0.000005005 0.000000583 -0.000001966 6 6 0.000002617 0.000003269 -0.000001940 7 1 -0.000009300 0.000008600 0.000002613 8 1 -0.000008242 0.000000836 0.000003770 9 1 -0.000001714 -0.000002634 -0.000007869 10 1 -0.000008404 -0.000001389 -0.000000052 11 1 0.000002881 0.000000443 -0.000013801 12 1 0.000007474 -0.000010142 -0.000001655 13 1 -0.000006158 0.000002806 0.000001961 14 1 0.000000060 -0.000000406 -0.000000646 15 1 0.000003415 -0.000005027 0.000001070 16 1 0.000000240 0.000000030 0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013801 RMS 0.000005776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010402 RMS 0.000003503 Search for a local minimum. Step number 25 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 11 10 13 12 15 14 16 17 18 20 19 21 23 24 25 22 Trust test=-7.87D-01 RLast= 2.04D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.81058. Iteration 1 RMS(Cart)= 0.00290717 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85472 0.00000 0.00003 0.00000 0.00003 2.85475 R2 2.51666 0.00000 -0.00001 0.00000 -0.00001 2.51666 R3 2.05925 0.00000 0.00001 0.00000 0.00001 2.05926 R4 2.95083 0.00000 -0.00020 0.00000 -0.00020 2.95063 R5 2.07286 0.00000 0.00002 0.00000 0.00002 2.07288 R6 2.07502 0.00000 0.00005 0.00000 0.00005 2.07507 R7 2.85469 0.00001 0.00010 0.00000 0.00010 2.85479 R8 2.07286 0.00000 0.00001 0.00000 0.00001 2.07287 R9 2.07502 0.00000 0.00004 0.00000 0.00004 2.07506 R10 2.51667 0.00000 -0.00001 0.00000 -0.00001 2.51666 R11 2.05926 0.00000 0.00001 0.00000 0.00001 2.05927 R12 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R13 2.05375 0.00000 -0.00001 0.00000 -0.00001 2.05374 R14 2.05090 0.00000 0.00000 0.00000 0.00000 2.05091 R15 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 A1 2.17767 0.00000 0.00005 0.00000 0.00005 2.17773 A2 2.01584 0.00000 -0.00004 0.00000 -0.00004 2.01580 A3 2.08942 0.00000 0.00000 0.00000 0.00000 2.08941 A4 1.94679 0.00000 0.00023 0.00000 0.00023 1.94702 A5 1.91835 0.00000 -0.00010 0.00000 -0.00010 1.91825 A6 1.92308 0.00000 -0.00018 0.00000 -0.00018 1.92291 A7 1.90755 0.00000 0.00006 0.00000 0.00006 1.90761 A8 1.88575 0.00000 0.00007 0.00000 0.00007 1.88581 A9 1.88085 0.00000 -0.00009 0.00000 -0.00009 1.88076 A10 1.94684 0.00000 0.00013 0.00000 0.00013 1.94697 A11 1.90755 0.00000 0.00009 0.00000 0.00009 1.90763 A12 1.88572 0.00000 0.00016 0.00000 0.00016 1.88587 A13 1.91836 0.00000 -0.00013 0.00000 -0.00013 1.91823 A14 1.92308 0.00000 -0.00018 0.00000 -0.00018 1.92290 A15 1.88082 0.00000 -0.00006 0.00000 -0.00006 1.88076 A16 2.17768 0.00000 0.00005 0.00000 0.00005 2.17773 A17 2.01585 0.00000 -0.00008 0.00000 -0.00008 2.01577 A18 2.08940 0.00000 0.00004 0.00000 0.00004 2.08944 A19 2.12925 0.00000 -0.00004 0.00000 -0.00004 2.12922 A20 2.12122 0.00000 0.00002 0.00000 0.00002 2.12124 A21 2.03270 0.00000 0.00002 0.00000 0.00002 2.03272 A22 2.12924 0.00000 0.00000 0.00000 0.00000 2.12924 A23 2.12122 0.00000 0.00002 0.00000 0.00002 2.12124 A24 2.03271 0.00000 -0.00002 0.00000 -0.00002 2.03270 D1 -2.00240 0.00001 -0.00435 0.00000 -0.00435 -2.00675 D2 0.11622 0.00001 -0.00418 0.00000 -0.00418 0.11204 D3 2.18644 0.00000 -0.00446 0.00000 -0.00446 2.18198 D4 1.11485 0.00000 -0.00397 0.00000 -0.00397 1.11088 D5 -3.04971 0.00000 -0.00381 0.00000 -0.00381 -3.05351 D6 -0.97949 0.00000 -0.00409 0.00000 -0.00409 -0.98358 D7 3.12316 0.00000 0.00041 0.00000 0.00041 3.12356 D8 -0.02350 0.00000 0.00051 0.00000 0.00051 -0.02300 D9 0.00686 0.00000 0.00002 0.00000 0.00002 0.00687 D10 -3.13980 0.00000 0.00012 0.00000 0.00012 -3.13969 D11 -3.13915 -0.00001 -0.00235 0.00000 -0.00235 -3.14149 D12 -1.01422 -0.00001 -0.00236 0.00000 -0.00236 -1.01658 D13 1.02783 -0.00001 -0.00230 0.00000 -0.00230 1.02552 D14 1.01915 -0.00001 -0.00242 0.00000 -0.00242 1.01673 D15 -3.13910 -0.00001 -0.00243 0.00000 -0.00243 -3.14154 D16 -1.09706 -0.00001 -0.00238 0.00000 -0.00238 -1.09943 D17 -1.02295 -0.00001 -0.00238 0.00000 -0.00238 -1.02532 D18 1.10198 -0.00001 -0.00239 0.00000 -0.00239 1.09959 D19 -3.13915 -0.00001 -0.00234 0.00000 -0.00234 -3.14149 D20 2.00242 0.00000 0.00466 0.00000 0.00466 2.00708 D21 -1.11478 0.00000 0.00417 0.00000 0.00417 -1.11062 D22 -0.11624 0.00000 0.00455 0.00000 0.00455 -0.11169 D23 3.04974 0.00000 0.00406 0.00000 0.00406 3.05380 D24 -2.18643 0.00000 0.00482 0.00000 0.00482 -2.18161 D25 0.97955 0.00000 0.00432 0.00000 0.00432 0.98388 D26 -3.12309 0.00000 -0.00053 0.00000 -0.00053 -3.12362 D27 0.02355 0.00000 -0.00059 0.00000 -0.00059 0.02297 D28 -0.00684 0.00000 -0.00002 0.00000 -0.00002 -0.00686 D29 3.13980 0.00000 -0.00008 0.00000 -0.00008 3.13973 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.009353 0.001800 NO RMS Displacement 0.002906 0.001200 NO Predicted change in Energy=-6.961607D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.909915 1.486441 -0.719203 2 6 0 0.105048 0.973999 0.451996 3 6 0 0.193555 -0.580214 0.572750 4 6 0 -0.611455 -1.092604 1.743900 5 6 0 1.984028 2.267361 -0.619096 6 6 0 -1.685366 -1.873800 1.643732 7 1 0 0.571872 1.156114 -1.701083 8 1 0 0.465845 1.430963 1.381644 9 1 0 -0.952059 1.246366 0.333176 10 1 0 -0.167182 -1.037197 -0.356906 11 1 0 1.250631 -0.852633 0.691677 12 1 0 -0.273634 -0.762025 2.725776 13 1 0 2.539067 2.596463 -1.491736 14 1 0 2.348015 2.612571 0.344992 15 1 0 -2.240491 -2.202901 2.516309 16 1 0 -2.049085 -2.219280 0.679636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510666 0.000000 3 C 2.540350 1.561408 0.000000 4 C 3.877230 2.540323 1.510688 0.000000 5 C 1.331757 2.520037 3.568610 4.858976 0.000000 6 C 4.859030 3.568723 2.520062 1.331761 5.977798 7 H 1.089715 2.210620 2.885875 4.280760 2.097558 8 H 2.147983 1.096921 2.184785 2.767706 2.647149 9 H 2.152227 1.098079 2.169383 2.752623 3.251132 10 H 2.767697 2.184798 1.096916 2.147984 3.951778 11 H 2.752806 2.169423 1.098074 2.152237 3.462711 12 H 4.280686 2.885699 2.210621 1.089718 5.046027 13 H 2.117331 3.512112 4.455873 5.831324 1.085300 14 H 2.113956 2.779796 3.858425 4.944059 1.086795 15 H 5.831367 4.455967 3.512138 2.117341 6.903664 16 H 4.944168 3.858645 2.779819 2.113962 6.171115 6 7 8 9 10 6 C 0.000000 7 H 5.046117 0.000000 8 H 3.951944 3.096771 0.000000 9 H 3.462764 2.543368 1.773080 0.000000 10 H 2.647139 2.676495 3.084655 2.511356 0.000000 11 H 3.251041 3.197043 2.511326 3.063685 1.773072 12 H 2.097582 4.898084 2.676326 3.196628 3.096770 13 H 6.903640 2.447098 3.730006 4.164255 4.670664 14 H 6.171095 3.076097 2.452224 3.571714 4.487725 15 H 1.085293 6.081017 4.670834 4.280604 3.729993 16 H 1.086797 4.891884 4.487980 3.651603 2.452203 11 12 13 14 15 11 H 0.000000 12 H 2.543453 0.000000 13 H 4.280610 6.080965 0.000000 14 H 3.651312 4.891735 1.846708 0.000000 15 H 4.164185 2.447146 7.870355 6.996983 0.000000 16 H 3.571554 3.076118 6.996955 6.541655 1.846692 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.875828 0.458188 0.172105 2 6 0 0.549582 -0.171970 0.527192 3 6 0 -0.549546 0.171896 -0.527165 4 6 0 -1.875812 -0.458190 -0.171937 5 6 0 2.977207 -0.218924 -0.147361 6 6 0 -2.977247 0.218998 0.147194 7 1 0 1.890738 1.547783 0.165819 8 1 0 0.659631 -1.261307 0.594042 9 1 0 0.207808 0.190817 1.505636 10 1 0 -0.659571 1.261227 -0.594075 11 1 0 -0.207873 -0.190962 -1.505613 12 1 0 -1.890666 -1.547787 -0.165320 13 1 0 3.903479 0.281280 -0.411356 14 1 0 2.995051 -1.305560 -0.152457 15 1 0 -3.903538 -0.281122 0.411251 16 1 0 -2.995130 1.305638 0.151911 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6904970 1.3476298 1.3298726 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5848156722 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= 5708486. SCF Done: E(RB+HF-LYP) = -233.336338512 A.U. after 13 cycles Convg = 0.1236D-08 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006962 0.000004780 0.000003546 2 6 -0.000001806 0.000004338 0.000000261 3 6 -0.000009423 -0.000006618 0.000008452 4 6 0.000013445 -0.000009501 -0.000008767 5 6 0.000013055 -0.000012432 -0.000005229 6 6 -0.000007659 0.000015311 0.000000349 7 1 -0.000016689 0.000020054 0.000000782 8 1 -0.000004858 0.000003281 -0.000002590 9 1 -0.000003699 -0.000012143 -0.000000367 10 1 0.000004279 -0.000003720 -0.000001105 11 1 0.000007316 0.000015610 0.000000422 12 1 0.000013169 -0.000021858 -0.000001394 13 1 -0.000005666 0.000003517 0.000004007 14 1 -0.000000541 0.000001469 0.000000121 15 1 0.000004434 -0.000002793 0.000001113 16 1 0.000001605 0.000000706 0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021858 RMS 0.000008249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016792 RMS 0.000005717 Search for a local minimum. Step number 26 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 11 10 13 12 15 14 16 17 18 20 19 21 23 24 25 22 26 Eigenvalues --- 0.00206 0.00274 0.00671 0.01644 0.01924 Eigenvalues --- 0.02895 0.02954 0.03249 0.04108 0.04188 Eigenvalues --- 0.04572 0.04907 0.05447 0.08706 0.09134 Eigenvalues --- 0.12695 0.12787 0.13982 0.15723 0.15932 Eigenvalues --- 0.16005 0.16015 0.16067 0.20429 0.21894 Eigenvalues --- 0.21966 0.22169 0.26168 0.28773 0.30591 Eigenvalues --- 0.31599 0.33126 0.33795 0.33935 0.34597 Eigenvalues --- 0.34768 0.35072 0.35131 0.35321 0.35496 Eigenvalues --- 0.57669 0.621941000.000001000.000001000.00000 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=-1.34318821D-07. Quartic linear search produced a step of -0.77110. Iteration 1 RMS(Cart)= 0.00172113 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85475 0.00000 0.00001 -0.00001 -0.00001 2.85474 R2 2.51666 0.00000 0.00000 0.00000 0.00000 2.51666 R3 2.05926 0.00000 0.00000 0.00000 0.00000 2.05926 R4 2.95063 0.00000 -0.00004 0.00007 0.00004 2.95067 R5 2.07288 0.00000 0.00000 -0.00001 -0.00001 2.07287 R6 2.07507 0.00000 0.00001 -0.00001 -0.00001 2.07506 R7 2.85479 -0.00001 0.00002 -0.00006 -0.00004 2.85474 R8 2.07287 0.00000 0.00000 -0.00001 -0.00001 2.07286 R9 2.07506 0.00000 0.00001 0.00000 0.00001 2.07507 R10 2.51666 0.00000 0.00000 0.00000 0.00000 2.51666 R11 2.05927 0.00000 0.00000 -0.00001 -0.00001 2.05926 R12 2.05092 0.00000 0.00000 -0.00001 -0.00001 2.05091 R13 2.05374 0.00000 0.00000 0.00001 0.00000 2.05375 R14 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R15 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 A1 2.17773 0.00000 0.00001 -0.00002 -0.00001 2.17771 A2 2.01580 0.00000 -0.00001 0.00003 0.00002 2.01582 A3 2.08941 0.00000 0.00000 -0.00001 -0.00001 2.08941 A4 1.94702 0.00000 0.00004 -0.00007 -0.00003 1.94699 A5 1.91825 0.00000 -0.00002 0.00005 0.00003 1.91828 A6 1.92291 0.00000 -0.00003 0.00006 0.00003 1.92294 A7 1.90761 0.00000 0.00001 -0.00002 -0.00001 1.90760 A8 1.88581 0.00000 0.00001 -0.00004 -0.00002 1.88579 A9 1.88076 0.00000 -0.00002 0.00002 0.00000 1.88076 A10 1.94697 0.00000 0.00002 -0.00005 -0.00002 1.94694 A11 1.90763 0.00000 0.00002 -0.00005 -0.00003 1.90760 A12 1.88587 -0.00001 0.00003 -0.00007 -0.00004 1.88584 A13 1.91823 0.00000 -0.00002 0.00002 0.00000 1.91823 A14 1.92290 0.00000 -0.00003 0.00008 0.00005 1.92295 A15 1.88076 0.00000 -0.00001 0.00006 0.00005 1.88080 A16 2.17773 0.00000 0.00001 0.00000 0.00001 2.17774 A17 2.01577 0.00000 -0.00001 0.00002 0.00000 2.01577 A18 2.08944 0.00000 0.00001 -0.00002 -0.00002 2.08943 A19 2.12922 0.00000 -0.00001 0.00002 0.00002 2.12923 A20 2.12124 0.00000 0.00000 -0.00001 -0.00001 2.12123 A21 2.03272 0.00000 0.00000 -0.00001 -0.00001 2.03271 A22 2.12924 0.00000 0.00000 0.00000 0.00000 2.12924 A23 2.12124 0.00000 0.00000 -0.00001 -0.00001 2.12123 A24 2.03270 0.00000 0.00000 0.00002 0.00001 2.03271 D1 -2.00675 0.00001 -0.00078 0.00104 0.00026 -2.00649 D2 0.11204 0.00001 -0.00075 0.00100 0.00024 0.11228 D3 2.18198 0.00001 -0.00080 0.00109 0.00029 2.18226 D4 1.11088 0.00001 -0.00072 0.00093 0.00021 1.11109 D5 -3.05351 0.00001 -0.00069 0.00088 0.00020 -3.05332 D6 -0.98358 0.00001 -0.00074 0.00098 0.00024 -0.98334 D7 3.12356 0.00000 0.00007 -0.00013 -0.00005 3.12351 D8 -0.02300 0.00000 0.00009 -0.00018 -0.00009 -0.02309 D9 0.00687 0.00000 0.00000 -0.00001 -0.00001 0.00687 D10 -3.13969 0.00000 0.00002 -0.00007 -0.00004 -3.13973 D11 -3.14149 0.00000 -0.00042 -0.00201 -0.00243 3.13926 D12 -1.01658 0.00000 -0.00043 -0.00205 -0.00247 -1.01905 D13 1.02552 0.00000 -0.00042 -0.00204 -0.00246 1.02307 D14 1.01673 0.00000 -0.00044 -0.00201 -0.00244 1.01429 D15 -3.14154 0.00000 -0.00044 -0.00205 -0.00249 3.13916 D16 -1.09943 0.00000 -0.00043 -0.00204 -0.00247 -1.10190 D17 -1.02532 0.00000 -0.00043 -0.00200 -0.00243 -1.02775 D18 1.09959 0.00000 -0.00043 -0.00204 -0.00247 1.09712 D19 -3.14149 0.00000 -0.00042 -0.00203 -0.00245 3.13924 D20 2.00708 -0.00001 0.00084 -0.00128 -0.00044 2.00664 D21 -1.11062 -0.00001 0.00075 -0.00107 -0.00032 -1.11094 D22 -0.11169 -0.00001 0.00082 -0.00120 -0.00038 -0.11207 D23 3.05380 -0.00001 0.00073 -0.00099 -0.00026 3.05353 D24 -2.18161 -0.00002 0.00087 -0.00134 -0.00047 -2.18208 D25 0.98388 -0.00001 0.00078 -0.00113 -0.00035 0.98352 D26 -3.12362 0.00000 -0.00010 0.00018 0.00008 -3.12354 D27 0.02297 0.00000 -0.00011 0.00017 0.00007 0.02303 D28 -0.00686 0.00000 0.00000 -0.00004 -0.00004 -0.00691 D29 3.13973 0.00000 -0.00001 -0.00004 -0.00006 3.13967 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004691 0.001800 NO RMS Displacement 0.001721 0.001200 NO Predicted change in Energy=-2.305169D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.910406 1.486465 -0.719336 2 6 0 0.104177 0.973827 0.450834 3 6 0 0.192911 -0.580387 0.571650 4 6 0 -0.610712 -1.092656 1.743775 5 6 0 1.984377 2.267402 -0.617830 6 6 0 -1.684990 -1.873517 1.644936 7 1 0 0.573574 1.156249 -1.701671 8 1 0 0.463676 1.430831 1.380958 9 1 0 -0.952850 1.245913 0.330693 10 1 0 -0.168920 -1.037455 -0.357534 11 1 0 1.250156 -0.852699 0.689356 12 1 0 -0.271586 -0.762198 2.725236 13 1 0 2.540481 2.596624 -1.489739 14 1 0 2.347149 2.612537 0.346746 15 1 0 -2.239109 -2.202480 2.518204 16 1 0 -2.050035 -2.218831 0.681284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510663 0.000000 3 C 2.540339 1.561427 0.000000 4 C 3.877187 2.540298 1.510664 0.000000 5 C 1.331758 2.520026 3.568489 4.858153 0.000000 6 C 4.859562 3.568524 2.520048 1.331760 5.977589 7 H 1.089716 2.210631 2.885966 4.281496 2.097555 8 H 2.147999 1.096915 2.184787 2.766575 2.647175 9 H 2.152243 1.098076 2.169378 2.753682 3.251221 10 H 2.768757 2.184788 1.096912 2.147959 3.953039 11 H 2.751641 2.169414 1.098078 2.152257 3.461624 12 H 4.280031 2.885807 2.210599 1.089713 5.044198 13 H 2.117338 3.512104 4.455762 5.830645 1.085295 14 H 2.113953 2.779771 3.858249 4.942579 1.086797 15 H 5.831760 4.455775 3.512119 2.117339 6.903070 16 H 4.945216 3.858342 2.779806 2.113955 6.171747 6 7 8 9 10 6 C 0.000000 7 H 5.047809 0.000000 8 H 3.950338 3.096785 0.000000 9 H 3.463252 2.543327 1.773076 0.000000 10 H 2.647141 2.677748 3.084635 2.510373 0.000000 11 H 3.251197 3.195410 2.512244 3.063665 1.773102 12 H 2.097567 4.898187 2.675270 3.198510 3.096737 13 H 6.903836 2.447104 3.730026 4.164343 4.672180 14 H 6.169937 3.076093 2.452242 3.571822 4.488769 15 H 1.085293 6.082729 4.668975 4.281481 3.729991 16 H 1.086796 4.894176 4.486460 3.651189 2.452220 11 12 13 14 15 11 H 0.000000 12 H 2.543363 0.000000 13 H 4.279161 6.079097 0.000000 14 H 3.650840 4.889153 1.846702 0.000000 15 H 4.164320 2.447125 7.870164 6.995239 0.000000 16 H 3.571784 3.076101 6.998199 6.541350 1.846697 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.876156 -0.458202 0.171578 2 6 0 -0.549464 0.170362 0.527803 3 6 0 0.549559 -0.172925 -0.526880 4 6 0 1.875413 0.458342 -0.172308 5 6 0 -2.976840 0.220279 -0.147388 6 6 0 2.977395 -0.217827 0.147091 7 1 0 -1.892033 -1.547775 0.163927 8 1 0 -0.658595 1.259691 0.596183 9 1 0 -0.208124 -0.194105 1.505771 10 1 0 0.660445 -1.262185 -0.593458 11 1 0 0.207178 0.189365 -1.505295 12 1 0 1.889459 1.547949 -0.166311 13 1 0 -3.903471 -0.278762 -0.412301 14 1 0 -2.993727 1.306938 -0.151093 15 1 0 3.903345 0.283150 0.410722 16 1 0 2.996078 -1.304448 0.152476 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6883187 1.3477014 1.3299558 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5865435650 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= 5708486. SCF Done: E(RB+HF-LYP) = -233.336338438 A.U. after 13 cycles Convg = 0.2816D-08 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012516 0.000007269 -0.000003110 2 6 -0.000003456 -0.000004356 -0.000003517 3 6 -0.000001719 0.000001267 -0.000000288 4 6 -0.000001307 -0.000008290 -0.000006376 5 6 0.000009045 -0.000010018 -0.000000070 6 6 -0.000007583 0.000014671 -0.000000547 7 1 -0.000016041 0.000018874 0.000000876 8 1 0.000004903 0.000006134 -0.000003439 9 1 -0.000004348 -0.000009092 0.000010036 10 1 0.000014577 -0.000006060 -0.000005754 11 1 0.000001530 0.000012230 0.000010474 12 1 0.000016650 -0.000021469 0.000000440 13 1 -0.000004708 0.000003359 0.000000793 14 1 -0.000000004 0.000000264 -0.000000441 15 1 0.000004356 -0.000004011 0.000000675 16 1 0.000000621 -0.000000774 0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021469 RMS 0.000008006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013716 RMS 0.000005568 Search for a local minimum. Step number 27 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 11 10 13 12 15 14 16 17 18 20 19 21 23 24 25 22 27 26 Trust test=-3.23D+00 RLast= 7.45D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00206 0.00274 0.00672 0.01657 0.01927 Eigenvalues --- 0.02898 0.02959 0.03248 0.04110 0.04187 Eigenvalues --- 0.04565 0.04905 0.05441 0.08653 0.09124 Eigenvalues --- 0.12677 0.12781 0.13998 0.15715 0.15927 Eigenvalues --- 0.16004 0.16017 0.16071 0.20428 0.21907 Eigenvalues --- 0.21960 0.22151 0.26189 0.28817 0.30597 Eigenvalues --- 0.31606 0.33136 0.33780 0.33980 0.34598 Eigenvalues --- 0.34820 0.35073 0.35156 0.35363 0.35490 Eigenvalues --- 0.57688 0.622461000.000001000.000001000.00000 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=-8.88444731D-07. Quartic linear search produced a step of -0.87209. Iteration 1 RMS(Cart)= 0.00373179 RMS(Int)= 0.00000430 Iteration 2 RMS(Cart)= 0.00000791 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85474 0.00000 0.00001 -0.00003 -0.00002 2.85472 R2 2.51666 0.00000 0.00000 0.00001 0.00001 2.51667 R3 2.05926 0.00000 0.00000 -0.00002 -0.00002 2.05925 R4 2.95067 0.00000 -0.00003 0.00025 0.00021 2.95088 R5 2.07287 0.00000 0.00001 -0.00002 -0.00001 2.07286 R6 2.07506 0.00000 0.00001 -0.00006 -0.00006 2.07500 R7 2.85474 0.00000 0.00004 -0.00006 -0.00002 2.85472 R8 2.07286 0.00000 0.00001 -0.00001 -0.00001 2.07286 R9 2.07507 0.00000 -0.00001 -0.00006 -0.00007 2.07500 R10 2.51666 0.00000 0.00000 0.00001 0.00001 2.51667 R11 2.05926 0.00000 0.00001 -0.00002 -0.00001 2.05925 R12 2.05091 0.00000 0.00001 -0.00001 0.00000 2.05091 R13 2.05375 0.00000 0.00000 0.00001 0.00001 2.05375 R14 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R15 2.05375 0.00000 0.00000 0.00001 0.00001 2.05375 A1 2.17771 0.00000 0.00001 -0.00008 -0.00006 2.17765 A2 2.01582 0.00000 -0.00002 0.00006 0.00004 2.01586 A3 2.08941 0.00000 0.00001 0.00001 0.00001 2.08942 A4 1.94699 0.00000 0.00002 -0.00025 -0.00023 1.94676 A5 1.91828 0.00000 -0.00003 0.00012 0.00009 1.91837 A6 1.92294 0.00000 -0.00003 0.00021 0.00018 1.92312 A7 1.90760 0.00000 0.00001 -0.00008 -0.00007 1.90753 A8 1.88579 0.00000 0.00002 -0.00010 -0.00008 1.88571 A9 1.88076 0.00000 0.00000 0.00011 0.00010 1.88087 A10 1.94694 0.00000 0.00002 -0.00019 -0.00017 1.94677 A11 1.90760 0.00000 0.00003 -0.00010 -0.00007 1.90753 A12 1.88584 0.00000 0.00003 -0.00017 -0.00013 1.88570 A13 1.91823 0.00000 0.00000 0.00016 0.00016 1.91839 A14 1.92295 0.00000 -0.00005 0.00021 0.00017 1.92312 A15 1.88080 0.00000 -0.00004 0.00008 0.00004 1.88085 A16 2.17774 0.00000 -0.00001 -0.00008 -0.00009 2.17765 A17 2.01577 0.00000 0.00000 0.00009 0.00009 2.01586 A18 2.08943 0.00000 0.00001 -0.00002 -0.00001 2.08942 A19 2.12923 0.00000 -0.00001 0.00004 0.00002 2.12926 A20 2.12123 0.00000 0.00001 -0.00003 -0.00002 2.12121 A21 2.03271 0.00000 0.00001 -0.00001 0.00000 2.03271 A22 2.12924 0.00000 0.00000 0.00002 0.00002 2.12926 A23 2.12123 0.00000 0.00001 -0.00002 -0.00001 2.12122 A24 2.03271 0.00000 -0.00001 0.00000 -0.00001 2.03270 D1 -2.00649 0.00001 -0.00022 0.00603 0.00581 -2.00068 D2 0.11228 0.00001 -0.00021 0.00585 0.00564 0.11792 D3 2.18226 0.00001 -0.00025 0.00618 0.00593 2.18820 D4 1.11109 0.00001 -0.00018 0.00546 0.00528 1.11637 D5 -3.05332 0.00001 -0.00017 0.00528 0.00511 -3.04821 D6 -0.98334 0.00001 -0.00021 0.00561 0.00540 -0.97793 D7 3.12351 0.00000 0.00005 -0.00062 -0.00057 3.12294 D8 -0.02309 0.00000 0.00008 -0.00070 -0.00062 -0.02371 D9 0.00687 0.00000 0.00000 -0.00003 -0.00002 0.00685 D10 -3.13973 0.00000 0.00004 -0.00011 -0.00007 -3.13980 D11 3.13926 0.00001 0.00212 0.00076 0.00288 -3.14105 D12 -1.01905 0.00001 0.00216 0.00076 0.00292 -1.01613 D13 1.02307 0.00001 0.00214 0.00072 0.00286 1.02593 D14 1.01429 0.00001 0.00213 0.00082 0.00296 1.01725 D15 3.13916 0.00001 0.00217 0.00083 0.00300 -3.14102 D16 -1.10190 0.00001 0.00215 0.00079 0.00294 -1.09896 D17 -1.02775 0.00001 0.00212 0.00080 0.00291 -1.02484 D18 1.09712 0.00001 0.00215 0.00080 0.00296 1.10008 D19 3.13924 0.00001 0.00214 0.00076 0.00290 -3.14105 D20 2.00664 -0.00001 0.00039 -0.00637 -0.00599 2.00065 D21 -1.11094 -0.00001 0.00028 -0.00574 -0.00546 -1.11640 D22 -0.11207 -0.00001 0.00033 -0.00623 -0.00590 -0.11797 D23 3.05353 -0.00001 0.00023 -0.00560 -0.00537 3.04816 D24 -2.18208 -0.00001 0.00041 -0.00656 -0.00615 -2.18823 D25 0.98352 -0.00001 0.00031 -0.00593 -0.00563 0.97790 D26 -3.12354 0.00000 -0.00007 0.00068 0.00061 -3.12293 D27 0.02303 0.00000 -0.00006 0.00076 0.00070 0.02373 D28 -0.00691 0.00000 0.00004 0.00003 0.00007 -0.00684 D29 3.13967 0.00000 0.00005 0.00010 0.00015 3.13982 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.011986 0.001800 NO RMS Displacement 0.003733 0.001200 NO Predicted change in Energy=-4.763390D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.907848 1.487061 -0.719510 2 6 0 0.103214 0.973884 0.451505 3 6 0 0.195724 -0.580117 0.573701 4 6 0 -0.609519 -1.093382 1.744262 5 6 0 1.983800 2.265387 -0.618869 6 6 0 -1.685400 -1.871728 1.643007 7 1 0 0.568327 1.159186 -1.701693 8 1 0 0.462065 1.432523 1.381069 9 1 0 -0.954502 1.243241 0.331574 10 1 0 -0.162578 -1.038744 -0.356078 11 1 0 1.253388 -0.849422 0.694197 12 1 0 -0.270528 -0.765552 2.726645 13 1 0 2.538968 2.594735 -1.491329 14 1 0 2.349198 2.608191 0.345549 15 1 0 -2.241024 -2.201132 2.515152 16 1 0 -2.050277 -2.214506 0.678382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510651 0.000000 3 C 2.540225 1.561540 0.000000 4 C 3.877018 2.540235 1.510652 0.000000 5 C 1.331763 2.519978 3.565997 4.857059 0.000000 6 C 4.856737 3.565995 2.519981 1.331764 5.974516 7 H 1.089706 2.210640 2.888153 4.282054 2.097559 8 H 2.148053 1.096910 2.184834 2.767742 2.647469 9 H 2.152342 1.098044 2.169397 2.752183 3.252960 10 H 2.767235 2.184836 1.096909 2.148062 3.948833 11 H 2.752657 2.169388 1.098042 2.152342 3.458277 12 H 4.282386 2.888180 2.210644 1.089709 5.045895 13 H 2.117356 3.512074 4.453631 5.829599 1.085296 14 H 2.113948 2.779682 3.854194 4.940856 1.086799 15 H 5.829340 4.453629 3.512074 2.117354 6.900798 16 H 4.940264 3.854196 2.779696 2.113954 6.166529 6 7 8 9 10 6 C 0.000000 7 H 5.045071 0.000000 8 H 3.949467 3.096679 0.000000 9 H 3.457905 2.541702 1.773113 0.000000 10 H 2.647488 2.678768 3.084642 2.511467 0.000000 11 H 3.252972 3.200641 2.511027 3.063579 1.773099 12 H 2.097560 4.900865 2.679329 3.199913 3.096687 13 H 6.900626 2.447137 3.730273 4.165795 4.667903 14 H 6.166933 3.076088 2.452707 3.574594 4.483463 15 H 1.085293 6.079964 4.668649 4.276313 3.730288 16 H 1.086800 4.889134 4.484022 3.643764 2.452739 11 12 13 14 15 11 H 0.000000 12 H 2.541693 0.000000 13 H 4.276851 6.080798 0.000000 14 H 3.643823 4.890269 1.846704 0.000000 15 H 4.165803 2.447135 7.867690 6.993347 0.000000 16 H 3.574620 3.076095 6.992683 6.536403 1.846697 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.875383 0.459907 -0.170183 2 6 0 -0.548641 -0.166482 -0.529983 3 6 0 0.548615 0.165884 0.530193 4 6 0 1.875556 -0.459870 0.170012 5 6 0 -2.975546 -0.220542 0.146400 6 6 0 2.975421 0.221110 -0.146464 7 1 0 -1.891635 1.549414 -0.157159 8 1 0 -0.658524 -1.255023 -0.608814 9 1 0 -0.204958 0.206956 -1.503701 10 1 0 0.658090 1.254435 0.609449 11 1 0 0.205174 -0.208057 1.503802 12 1 0 1.892223 -1.549368 0.156599 13 1 0 -3.902133 0.276827 0.414596 14 1 0 -2.992033 -1.307215 0.144699 15 1 0 3.902160 -0.275810 -0.414953 16 1 0 2.991508 1.307789 -0.144369 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6526495 1.3486829 1.3311173 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6044936879 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= 5708486. SCF Done: E(RB+HF-LYP) = -233.336338002 A.U. after 13 cycles Convg = 0.1833D-08 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000045 0.000004676 0.000000266 2 6 0.000002005 -0.000006409 0.000004173 3 6 -0.000002116 0.000006174 -0.000002859 4 6 0.000004173 -0.000003689 0.000002222 5 6 -0.000001521 0.000001765 -0.000000523 6 6 0.000002948 -0.000002140 -0.000001184 7 1 -0.000006205 0.000005755 0.000001446 8 1 -0.000001149 -0.000001225 0.000002436 9 1 -0.000001582 0.000001398 0.000003296 10 1 -0.000004344 0.000001189 -0.000001526 11 1 0.000002875 -0.000002181 -0.000007121 12 1 0.000005002 -0.000006011 -0.000002437 13 1 -0.000005656 0.000004348 0.000001005 14 1 0.000000291 0.000000772 -0.000000601 15 1 0.000004789 -0.000004607 0.000000971 16 1 0.000000536 0.000000184 0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007121 RMS 0.000003358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002900 RMS 0.000001011 Search for a local minimum. Step number 28 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 11 10 13 12 15 14 16 17 18 20 19 21 23 24 25 22 27 28 26 Trust test=-1.07D+00 RLast= 2.07D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.84422. Iteration 1 RMS(Cart)= 0.00281061 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85472 0.00000 0.00003 0.00000 0.00003 2.85474 R2 2.51667 0.00000 -0.00001 0.00000 -0.00001 2.51666 R3 2.05925 0.00000 0.00001 0.00000 0.00001 2.05926 R4 2.95088 0.00000 -0.00021 0.00000 -0.00021 2.95067 R5 2.07286 0.00000 0.00002 0.00000 0.00002 2.07288 R6 2.07500 0.00000 0.00006 0.00000 0.00006 2.07506 R7 2.85472 0.00000 0.00006 0.00000 0.00006 2.85478 R8 2.07286 0.00000 0.00001 0.00000 0.00001 2.07287 R9 2.07500 0.00000 0.00005 0.00000 0.00005 2.07505 R10 2.51667 0.00000 0.00000 0.00000 0.00000 2.51666 R11 2.05925 0.00000 0.00002 0.00000 0.00002 2.05927 R12 2.05091 0.00000 0.00001 0.00000 0.00001 2.05092 R13 2.05375 0.00000 -0.00001 0.00000 -0.00001 2.05375 R14 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R15 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 A1 2.17765 0.00000 0.00007 0.00000 0.00007 2.17771 A2 2.01586 0.00000 -0.00005 0.00000 -0.00005 2.01581 A3 2.08942 0.00000 0.00000 0.00000 0.00000 2.08941 A4 1.94676 0.00000 0.00022 0.00000 0.00022 1.94698 A5 1.91837 0.00000 -0.00011 0.00000 -0.00011 1.91827 A6 1.92312 0.00000 -0.00018 0.00000 -0.00018 1.92294 A7 1.90753 0.00000 0.00007 0.00000 0.00007 1.90760 A8 1.88571 0.00000 0.00009 0.00000 0.00009 1.88580 A9 1.88087 0.00000 -0.00009 0.00000 -0.00009 1.88077 A10 1.94677 0.00000 0.00017 0.00000 0.00017 1.94694 A11 1.90753 0.00000 0.00008 0.00000 0.00008 1.90762 A12 1.88570 0.00000 0.00014 0.00000 0.00014 1.88585 A13 1.91839 0.00000 -0.00013 0.00000 -0.00013 1.91825 A14 1.92312 0.00000 -0.00019 0.00000 -0.00019 1.92293 A15 1.88085 0.00000 -0.00008 0.00000 -0.00008 1.88077 A16 2.17765 0.00000 0.00007 0.00000 0.00007 2.17772 A17 2.01586 0.00000 -0.00008 0.00000 -0.00008 2.01578 A18 2.08942 0.00000 0.00002 0.00000 0.00002 2.08944 A19 2.12926 0.00000 -0.00003 0.00000 -0.00003 2.12922 A20 2.12121 0.00000 0.00003 0.00000 0.00003 2.12123 A21 2.03271 0.00000 0.00001 0.00000 0.00001 2.03272 A22 2.12926 0.00000 -0.00002 0.00000 -0.00002 2.12924 A23 2.12122 0.00000 0.00002 0.00000 0.00002 2.12124 A24 2.03270 0.00000 0.00000 0.00000 0.00000 2.03270 D1 -2.00068 0.00000 -0.00512 0.00000 -0.00512 -2.00581 D2 0.11792 0.00000 -0.00496 0.00000 -0.00496 0.11296 D3 2.18820 0.00000 -0.00525 0.00000 -0.00525 2.18295 D4 1.11637 0.00000 -0.00463 0.00000 -0.00463 1.11173 D5 -3.04821 0.00000 -0.00448 0.00000 -0.00448 -3.05269 D6 -0.97793 0.00000 -0.00476 0.00000 -0.00476 -0.98270 D7 3.12294 0.00000 0.00053 0.00000 0.00053 3.12346 D8 -0.02371 0.00000 0.00060 0.00000 0.00060 -0.02311 D9 0.00685 0.00000 0.00002 0.00000 0.00002 0.00687 D10 -3.13980 0.00000 0.00010 0.00000 0.00010 -3.13970 D11 -3.14105 0.00000 -0.00038 0.00000 -0.00038 -3.14142 D12 -1.01613 0.00000 -0.00038 0.00000 -0.00038 -1.01651 D13 1.02593 0.00000 -0.00034 0.00000 -0.00034 1.02559 D14 1.01725 0.00000 -0.00043 0.00000 -0.00043 1.01681 D15 -3.14102 0.00000 -0.00043 0.00000 -0.00043 -3.14146 D16 -1.09896 0.00000 -0.00040 0.00000 -0.00040 -1.09936 D17 -1.02484 0.00000 -0.00041 0.00000 -0.00041 -1.02525 D18 1.10008 0.00000 -0.00041 0.00000 -0.00041 1.09967 D19 -3.14105 0.00000 -0.00037 0.00000 -0.00037 -3.14142 D20 2.00065 0.00000 0.00543 0.00000 0.00543 2.00608 D21 -1.11640 0.00000 0.00488 0.00000 0.00488 -1.11152 D22 -0.11797 0.00000 0.00530 0.00000 0.00530 -0.11267 D23 3.04816 0.00000 0.00476 0.00000 0.00476 3.05292 D24 -2.18823 0.00000 0.00559 0.00000 0.00559 -2.18264 D25 0.97790 0.00000 0.00504 0.00000 0.00504 0.98294 D26 -3.12293 0.00000 -0.00059 0.00000 -0.00059 -3.12352 D27 0.02373 0.00000 -0.00065 0.00000 -0.00065 0.02308 D28 -0.00684 0.00000 -0.00002 0.00000 -0.00002 -0.00686 D29 3.13982 0.00000 -0.00008 0.00000 -0.00008 3.13974 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.007617 0.001800 NO RMS Displacement 0.002810 0.001200 NO Predicted change in Energy=-8.326405D-07 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5107 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3318 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5615 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0969 -DE/DX = 0.0 ! ! R6 R(2,9) 1.098 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5107 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0969 -DE/DX = 0.0 ! ! R9 R(3,11) 1.098 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3318 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0897 -DE/DX = 0.0 ! ! R12 R(5,13) 1.0853 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0868 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0853 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,5) 124.7701 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.5004 -DE/DX = 0.0 ! ! A3 A(5,1,7) 119.7148 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.5412 -DE/DX = 0.0 ! ! A5 A(1,2,8) 109.9148 -DE/DX = 0.0 ! ! A6 A(1,2,9) 110.1867 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.2933 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.0434 -DE/DX = 0.0 ! ! A9 A(8,2,9) 107.7656 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.5418 -DE/DX = 0.0 ! ! A11 A(2,3,10) 109.2935 -DE/DX = 0.0 ! ! A12 A(2,3,11) 108.0428 -DE/DX = 0.0 ! ! A13 A(4,3,10) 109.9154 -DE/DX = 0.0 ! ! A14 A(4,3,11) 110.1867 -DE/DX = 0.0 ! ! A15 A(10,3,11) 107.7646 -DE/DX = 0.0 ! ! A16 A(3,4,6) 124.7702 -DE/DX = 0.0 ! ! A17 A(3,4,12) 115.5004 -DE/DX = 0.0 ! ! A18 A(6,4,12) 119.7147 -DE/DX = 0.0 ! ! A19 A(1,5,13) 121.9975 -DE/DX = 0.0 ! ! A20 A(1,5,14) 121.5363 -DE/DX = 0.0 ! ! A21 A(13,5,14) 116.4656 -DE/DX = 0.0 ! ! A22 A(4,6,15) 121.9974 -DE/DX = 0.0 ! ! A23 A(4,6,16) 121.5368 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.4651 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -114.6308 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 6.7563 -DE/DX = 0.0 ! ! D3 D(5,1,2,9) 125.3744 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 63.9633 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -174.6497 -DE/DX = 0.0 ! ! D6 D(7,1,2,9) -56.0315 -DE/DX = 0.0 ! ! D7 D(2,1,5,13) 178.9312 -DE/DX = 0.0 ! ! D8 D(2,1,5,14) -1.3587 -DE/DX = 0.0 ! ! D9 D(7,1,5,13) 0.3923 -DE/DX = 0.0 ! ! D10 D(7,1,5,14) -179.8975 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -179.9688 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -58.2201 -DE/DX = 0.0 ! ! D13 D(1,2,3,11) 58.7814 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 58.2839 -DE/DX = 0.0 ! ! D15 D(8,2,3,10) -179.9674 -DE/DX = 0.0 ! ! D16 D(8,2,3,11) -62.9659 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) -58.719 -DE/DX = 0.0 ! ! D18 D(9,2,3,10) 63.0297 -DE/DX = 0.0 ! ! D19 D(9,2,3,11) -179.9688 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) 114.629 -DE/DX = 0.0 ! ! D21 D(2,3,4,12) -63.9649 -DE/DX = 0.0 ! ! D22 D(10,3,4,6) -6.7592 -DE/DX = 0.0 ! ! D23 D(10,3,4,12) 174.6469 -DE/DX = 0.0 ! ! D24 D(11,3,4,6) -125.3766 -DE/DX = 0.0 ! ! D25 D(11,3,4,12) 56.0295 -DE/DX = 0.0 ! ! D26 D(3,4,6,15) -178.9306 -DE/DX = 0.0 ! ! D27 D(3,4,6,16) 1.3597 -DE/DX = 0.0 ! ! D28 D(12,4,6,15) -0.3919 -DE/DX = 0.0 ! ! D29 D(12,4,6,16) 179.8984 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.907848 1.487061 -0.719510 2 6 0 0.103214 0.973884 0.451505 3 6 0 0.195724 -0.580117 0.573701 4 6 0 -0.609519 -1.093382 1.744262 5 6 0 1.983800 2.265387 -0.618869 6 6 0 -1.685400 -1.871728 1.643007 7 1 0 0.568327 1.159186 -1.701693 8 1 0 0.462065 1.432523 1.381069 9 1 0 -0.954502 1.243241 0.331574 10 1 0 -0.162578 -1.038744 -0.356078 11 1 0 1.253388 -0.849422 0.694197 12 1 0 -0.270528 -0.765552 2.726645 13 1 0 2.538968 2.594735 -1.491329 14 1 0 2.349198 2.608191 0.345549 15 1 0 -2.241024 -2.201132 2.515152 16 1 0 -2.050277 -2.214506 0.678382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510651 0.000000 3 C 2.540225 1.561540 0.000000 4 C 3.877018 2.540235 1.510652 0.000000 5 C 1.331763 2.519978 3.565997 4.857059 0.000000 6 C 4.856737 3.565995 2.519981 1.331764 5.974516 7 H 1.089706 2.210640 2.888153 4.282054 2.097559 8 H 2.148053 1.096910 2.184834 2.767742 2.647469 9 H 2.152342 1.098044 2.169397 2.752183 3.252960 10 H 2.767235 2.184836 1.096909 2.148062 3.948833 11 H 2.752657 2.169388 1.098042 2.152342 3.458277 12 H 4.282386 2.888180 2.210644 1.089709 5.045895 13 H 2.117356 3.512074 4.453631 5.829599 1.085296 14 H 2.113948 2.779682 3.854194 4.940856 1.086799 15 H 5.829340 4.453629 3.512074 2.117354 6.900798 16 H 4.940264 3.854196 2.779696 2.113954 6.166529 6 7 8 9 10 6 C 0.000000 7 H 5.045071 0.000000 8 H 3.949467 3.096679 0.000000 9 H 3.457905 2.541702 1.773113 0.000000 10 H 2.647488 2.678768 3.084642 2.511467 0.000000 11 H 3.252972 3.200641 2.511027 3.063579 1.773099 12 H 2.097560 4.900865 2.679329 3.199913 3.096687 13 H 6.900626 2.447137 3.730273 4.165795 4.667903 14 H 6.166933 3.076088 2.452707 3.574594 4.483463 15 H 1.085293 6.079964 4.668649 4.276313 3.730288 16 H 1.086800 4.889134 4.484022 3.643764 2.452739 11 12 13 14 15 11 H 0.000000 12 H 2.541693 0.000000 13 H 4.276851 6.080798 0.000000 14 H 3.643823 4.890269 1.846704 0.000000 15 H 4.165803 2.447135 7.867690 6.993347 0.000000 16 H 3.574620 3.076095 6.992683 6.536403 1.846697 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.875383 0.459907 -0.170183 2 6 0 -0.548641 -0.166482 -0.529983 3 6 0 0.548615 0.165884 0.530193 4 6 0 1.875556 -0.459870 0.170012 5 6 0 -2.975546 -0.220542 0.146400 6 6 0 2.975421 0.221110 -0.146464 7 1 0 -1.891635 1.549414 -0.157159 8 1 0 -0.658524 -1.255023 -0.608814 9 1 0 -0.204958 0.206956 -1.503701 10 1 0 0.658090 1.254435 0.609449 11 1 0 0.205174 -0.208057 1.503802 12 1 0 1.892223 -1.549368 0.156599 13 1 0 -3.902133 0.276827 0.414596 14 1 0 -2.992033 -1.307215 0.144699 15 1 0 3.902160 -0.275810 -0.414953 16 1 0 2.991508 1.307789 -0.144369 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6526495 1.3486829 1.3311173 ********************************************************************** 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 -- -10.12424 -10.12412 -10.12311 -10.12233 -10.11181 Alpha occ. eigenvalues -- -10.11181 -0.81142 -0.77303 -0.71312 -0.63282 Alpha occ. eigenvalues -- -0.55664 -0.54823 -0.48023 -0.46329 -0.44478 Alpha occ. eigenvalues -- -0.40558 -0.40376 -0.38256 -0.35191 -0.33888 Alpha occ. eigenvalues -- -0.32940 -0.26347 -0.24850 Alpha virt. eigenvalues -- 0.02139 0.03294 0.13144 0.13212 0.14950 Alpha virt. eigenvalues -- 0.16354 0.17453 0.18153 0.20761 0.20862 Alpha virt. eigenvalues -- 0.21083 0.22316 0.25607 0.33080 0.33780 Alpha virt. eigenvalues -- 0.41536 0.41862 0.64706 0.67404 0.69821 Alpha virt. eigenvalues -- 0.71428 0.73602 0.73761 0.74295 0.76061 Alpha virt. eigenvalues -- 0.82391 0.83168 0.84554 0.84638 0.85956 Alpha virt. eigenvalues -- 0.89844 0.95542 0.97991 1.00868 1.02350 Alpha virt. eigenvalues -- 1.06571 1.06988 1.08389 1.08906 1.12567 Alpha virt. eigenvalues -- 1.12728 1.15248 1.35794 1.39564 1.44871 Alpha virt. eigenvalues -- 1.49427 1.54073 1.71147 1.88499 1.95064 Alpha virt. eigenvalues -- 2.24669 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139340 0.301138 -0.067656 0.004003 0.567530 -0.000049 2 C 0.301138 5.415416 0.249229 -0.067659 -0.073146 0.000498 3 C -0.067656 0.249229 5.415420 0.301124 0.000501 -0.073144 4 C 0.004003 -0.067659 0.301124 5.139353 -0.000049 0.567536 5 C 0.567530 -0.073146 0.000501 -0.000049 5.165172 0.000000 6 C -0.000049 0.000498 -0.073144 0.567536 0.000000 5.165163 7 H 0.382998 -0.048914 -0.000481 -0.000013 -0.045571 0.000001 8 H -0.044393 0.370307 -0.042014 -0.000429 -0.002116 0.000071 9 H -0.040395 0.362175 -0.046560 0.000649 0.001529 0.001358 10 H -0.000434 -0.042022 0.370312 -0.044393 0.000072 -0.002116 11 H 0.000652 -0.046552 0.362174 -0.040397 0.001356 0.001529 12 H -0.000013 -0.000479 -0.048913 0.382999 0.000001 -0.045570 13 H -0.043687 0.003593 -0.000078 0.000001 0.378422 0.000000 14 H -0.050567 -0.006063 0.000093 -0.000003 0.382130 0.000000 15 H 0.000001 -0.000078 0.003593 -0.043688 0.000000 0.378422 16 H -0.000003 0.000093 -0.006063 -0.050567 0.000000 0.382130 7 8 9 10 11 12 1 C 0.382998 -0.044393 -0.040395 -0.000434 0.000652 -0.000013 2 C -0.048914 0.370307 0.362175 -0.042022 -0.046552 -0.000479 3 C -0.000481 -0.042014 -0.046560 0.370312 0.362174 -0.048913 4 C -0.000013 -0.000429 0.000649 -0.044393 -0.040397 0.382999 5 C -0.045571 -0.002116 0.001529 0.000072 0.001356 0.000001 6 C 0.000001 0.000071 0.001358 -0.002116 0.001529 -0.045570 7 H 0.527241 0.003241 -0.001240 0.002746 0.000023 0.000001 8 H 0.003241 0.541210 -0.027332 0.003518 -0.002347 0.002741 9 H -0.001240 -0.027332 0.540311 -0.002340 0.004065 0.000023 10 H 0.002746 0.003518 -0.002340 0.541203 -0.027333 0.003241 11 H 0.000023 -0.002347 0.004065 -0.027333 0.540319 -0.001240 12 H 0.000001 0.002741 0.000023 0.003241 -0.001240 0.527243 13 H -0.004590 0.000030 -0.000088 0.000001 -0.000020 0.000000 14 H 0.003552 0.004900 0.000077 0.000010 0.000071 0.000000 15 H 0.000000 0.000001 -0.000020 0.000030 -0.000088 -0.004590 16 H 0.000000 0.000010 0.000071 0.004899 0.000077 0.003552 13 14 15 16 1 C -0.043687 -0.050567 0.000001 -0.000003 2 C 0.003593 -0.006063 -0.000078 0.000093 3 C -0.000078 0.000093 0.003593 -0.006063 4 C 0.000001 -0.000003 -0.043688 -0.050567 5 C 0.378422 0.382130 0.000000 0.000000 6 C 0.000000 0.000000 0.378422 0.382130 7 H -0.004590 0.003552 0.000000 0.000000 8 H 0.000030 0.004900 0.000001 0.000010 9 H -0.000088 0.000077 -0.000020 0.000071 10 H 0.000001 0.000010 0.000030 0.004899 11 H -0.000020 0.000071 -0.000088 0.000077 12 H 0.000000 0.000000 -0.004590 0.003552 13 H 0.513992 -0.030284 0.000000 0.000000 14 H -0.030284 0.518290 0.000000 0.000000 15 H 0.000000 0.000000 0.513992 -0.030285 16 H 0.000000 0.000000 -0.030285 0.518290 Mulliken atomic charges: 1 1 C -0.148462 2 C -0.417535 3 C -0.417537 4 C -0.148465 5 C -0.375830 6 C -0.375829 7 H 0.181007 8 H 0.192602 9 H 0.207716 10 H 0.192606 11 H 0.207712 12 H 0.181005 13 H 0.182709 14 H 0.177796 15 H 0.182709 16 H 0.177796 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.032545 2 C -0.017216 3 C -0.017219 4 C 0.032540 5 C -0.015325 6 C -0.015324 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 918.6256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2272 YY= -35.7566 ZZ= -41.1766 XY= -0.0061 XZ= -1.5264 YZ= -0.1682 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1596 YY= 2.6302 ZZ= -2.7898 XY= -0.0061 XZ= -1.5264 YZ= -0.1682 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0013 YYY= 0.0006 ZZZ= 0.0003 XYY= -0.0004 XXY= 0.0010 XXZ= -0.0017 XZZ= 0.0009 YZZ= -0.0010 YYZ= 0.0005 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1016.2461 YYYY= -95.2771 ZZZZ= -86.3817 XXXY= -5.1520 XXXZ= -34.0797 YYYX= 1.7213 YYYZ= 0.0404 ZZZX= -0.7827 ZZZY= -1.2321 XXYY= -183.5714 XXZZ= -215.6776 YYZZ= -33.3173 XXYZ= 1.5879 YYXZ= -0.4835 ZZXY= 0.0780 N-N= 2.116044936879D+02 E-N=-9.623122396710D+02 KE= 2.311848758533D+02 1|1|UNPC-UNK|FOpt|RB3LYP|3-21G|C6H10|PCUSER|15-Feb-2011|0||# opt rb3ly p/3-21g geom=connectivity||[No Title]||0,1|C,0.9078480023,1.4870611748 ,-0.719510368|C,0.1032137862,0.9738839284,0.4515054129|C,0.19572449,-0 .5801169079,0.5737014224|C,-0.6095194887,-1.0933819339,1.744261958|C,1 .9838004341,2.2653866988,-0.6188692795|C,-1.6854000517,-1.8717280921,1 .6430072032|H,0.5683265595,1.1591858332,-1.7016927696|H,0.4620648194,1 .4325230114,1.3810688011|H,-0.9545024282,1.2432414577,0.3315739885|H,- 0.1625779626,-1.0387441116,-0.3560781549|H,1.2533882887,-0.8494217827, 0.6941970979|H,-0.2705281457,-0.7655523532,2.7266454788|H,2.5389678721 ,2.5947350878,-1.4913291934|H,2.3491983102,2.6081913656,0.3455487517|H ,-2.2410241145,-2.2011315821,2.5151519833|H,-2.0502769111,-2.214506094 1,0.6783815375||Version=IA32W-G03RevE.01|State=1-A|HF=-233.336338|RMSD =1.833e-009|RMSF=3.358e-006|Thermal=0.|Dipole=0.0000219,0.0000096,0.00 00406|PG=C01 [X(C6H10)]||@ A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 11 minutes 49.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 15 19:16:44 2011.